************************************************************************ *************** 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 16:44:35 2019 Host name : nazare064.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 1.900 ******************************************************************* *********** 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 0.51242410 Isotope 1 3 : 0.00000000 0.00000000 -1.38757590 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 -1.3875759041 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5124240959 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 : 1.005437 0.000000 Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 1.005437 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.179675 0.000000 1.000000 0.000000 IC 5.179675 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 97569.64 MHz ( 3.254573 cm-1) @ Nuclear repulsion energy : 14.210526315789 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 0.44908915 1.14147069 3.80753638 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 -26.383668 -2.703704 -1.484247 -0.632788 -0.179869 -0.104924 Huckel EWMO eigenvalues for symmetry : 2 -0.742387 -0.117613 Huckel EWMO eigenvalues for symmetry : 3 -0.742387 -0.117613 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:44:35 2019 Host name : nazare064.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 -106.459179628 1.55D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.959167 @ MULPOP Li 0.60; F -0.60; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.556742997 5.58D-01 -9.76D-02 4 1 1 0 Virial theorem: -V/T = 1.985279 @ MULPOP Li 0.55; F -0.55; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.574197562 1.58D-01 -1.75D-02 4 1 1 0 Virial theorem: -V/T = 1.976614 @ MULPOP Li 0.62; F -0.62; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.577788744 5.02D-02 -3.59D-03 4 1 1 0 Virial theorem: -V/T = 1.978707 @ MULPOP Li 0.61; F -0.61; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.578402437 1.17D-02 -6.14D-04 4 1 1 0 Virial theorem: -V/T = 1.978570 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 6 -106.578443412 2.59D-03 -4.10D-05 4 1 1 0 Virial theorem: -V/T = 1.978546 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 7 -106.578444582 5.81D-04 -1.17D-06 4 1 1 0 Virial theorem: -V/T = 1.978580 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 8 -106.578444633 7.76D-05 -5.13D-08 4 1 1 0 Virial theorem: -V/T = 1.978576 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 9 -106.578444634 8.19D-06 -1.38D-09 4 1 1 0 Virial theorem: -V/T = 1.978576 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 10 -106.578444634 1.85D-06 -9.24D-12 4 1 1 0 Virial theorem: -V/T = 1.978576 @ MULPOP Li 0.61; F -0.61; ----------------------------------------------------------------------------- @ 11 -106.578444634 4.60D-07 -5.40D-13 4 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -106.578444634236 4.60D-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 -26.11269704 -2.48231661 -1.39637902 -0.49279104 0.01257616 0.08218569 0.15468715 0.33320606 0.37918470 0.50201558 0.78741574 1.96267350 2.46793980 4.08082202 4.14948960 8.30716800 2 B1 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228 4.02037571 3 B2 -0.55634647 0.05442431 0.23906974 0.44756626 1.84375228 4.02037571 4 A2 0.37918470 4.08082202 E(LUMO) : 0.01257616 au (symmetry 1) - E(HOMO) : -0.49279104 au (symmetry 1) ------------------------------------------ gap : 0.50536720 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.035 0.009 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.578444634236 @ Nuclear repulsion: 14.210526315789 @ Electronic energy: -120.788970950025 @ Final gradient norm: 0.000000459545 Date and time (Linux) : Wed Oct 9 16:44:35 2019 Host name : nazare064.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 0.9360 0.3845 -0.4780 0.1368 -0.2158 0.1880 2 Li :s 0.0018 -0.0116 0.0853 -0.3396 0.0427 -0.2952 0.8087 3 Li :s -0.0002 -0.0032 0.0108 -0.0893 -0.9416 0.6479 -1.4624 4 Li :pz 0.0006 0.0002 -0.0568 0.0931 0.0741 -0.3867 -0.7723 5 Li :pz -0.0002 -0.0001 0.0164 -0.0774 0.5219 1.0253 0.3883 6 Li :dxx -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772 7 Li :dyy -0.0003 0.0024 -0.0261 0.0940 0.0251 0.0748 0.1772 8 Li :dzz -0.0002 0.0034 -0.0340 0.0646 0.0112 -0.0443 0.2497 9 F :s 1.0008 -0.0043 0.0069 0.0083 -0.0067 -0.0089 -0.0190 10 F :s 0.0058 0.1838 -0.9448 0.0355 0.0112 -0.0974 -0.0509 11 F :s -0.0032 -0.0409 -0.0331 -0.0063 0.0803 0.1124 0.2342 12 F :pz -0.0005 -0.1160 0.0329 -1.0298 0.0508 -0.1090 0.0319 13 F :pz 0.0005 0.0362 0.0157 -0.0300 -0.0270 -0.0190 -0.1671 16 F :dzz -0.0006 0.0085 -0.0059 0.0125 0.0012 -0.0030 -0.0034 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4020 0.0000 0.4509 -1.6100 0.9086 -1.4225 0.0000 2 Li :s 0.7929 0.0000 1.0037 -5.3192 1.6996 -2.9233 -0.0000 3 Li :s -0.6915 0.0000 -0.5719 -0.0967 -0.0937 0.4178 0.0000 4 Li :pz 0.7956 0.0000 1.3514 -0.5304 -0.3833 -0.9943 -0.0000 5 Li :pz -0.4563 -0.0000 -0.4652 0.2235 0.0276 0.3331 0.0000 6 Li :dxx 0.2530 -0.4996 -0.2422 1.3438 -0.2842 0.5209 0.0371 7 Li :dyy 0.2530 0.4996 -0.2422 1.3438 -0.2842 0.5209 -0.0371 8 Li :dzz -0.3371 -0.0000 0.6780 1.2332 -0.7143 0.2919 0.0000 9 F :s -0.0085 0.0000 0.0598 -0.0185 -0.0910 -0.7516 0.0000 10 F :s -0.2021 -0.0000 -0.1146 0.0597 -0.4026 -3.0260 0.0000 11 F :s -0.1119 -0.0000 -1.2607 0.7903 0.6246 4.9640 -0.0000 12 F :pz 0.1728 -0.0000 -0.1320 -0.1015 -1.3522 0.1662 -0.0000 13 F :pz 0.0921 0.0000 -0.1850 -0.2952 2.2124 -0.5236 0.0000 14 F :dxx 0.0003 -0.0055 0.0199 -0.0066 -0.0419 -0.1272 -0.5010 15 F :dyy 0.0003 0.0055 0.0199 -0.0066 -0.0419 -0.1272 0.5010 16 F :dzz -0.0062 0.0000 0.0196 0.0045 0.0174 -0.1891 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262 2 Li :px 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653 3 Li :dxz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188 4 F :px -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697 5 F :px -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079 6 F :dxz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1629 0.1456 1.2331 0.7601 -0.6626 0.1262 2 Li :py 0.0384 -1.0785 -0.6956 -0.2832 0.2128 -0.0653 3 Li :dyz -0.0308 0.0926 -0.3422 1.1319 -0.4743 0.0188 4 F :py -0.8938 0.0916 -0.2227 -0.2868 -1.4193 0.0697 5 F :py -0.0489 -0.0266 -0.0910 -0.4798 2.1492 -0.1079 6 F :dyz 0.0206 -0.0011 -0.0026 0.0077 0.0180 1.0022 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9992 -0.0741 2 F :dxy -0.0110 1.0019 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:44:35 2019 Host name : nazare064.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 -26.1127 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4823 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 : -106.7784535350023560 Iter. 1: Coupled cluster CC2 energy : -106.7782065051516298 Iter. 2: Coupled cluster CC2 energy : -106.7811866411046253 Iter. 3: Coupled cluster CC2 energy : -106.7822267622275376 Iter. 4: Coupled cluster CC2 energy : -106.7823628361463051 Iter. 5: Coupled cluster CC2 energy : -106.7823817946719913 Iter. 6: Coupled cluster CC2 energy : -106.7824202140158718 Iter. 7: Coupled cluster CC2 energy : -106.7824300211426163 Iter. 8: Coupled cluster CC2 energy : -106.7824274893002183 Iter. 9: Coupled cluster CC2 energy : -106.7824271046359570 Iter. 10: Coupled cluster CC2 energy : -106.7824272073790439 Iter. 11: Coupled cluster CC2 energy : -106.7824269277101763 Iter. 12: Coupled cluster CC2 energy : -106.7824268567670316 Iter. 13: Coupled cluster CC2 energy : -106.7824268611459928 CC2 energy converged to within 0.10D-07 is -106.782426861146 Final 2-norm of the CC vector function: 1.51891049D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5784446342 Total MP2 energy: -106.7784535350 Total CC2 energy: -106.7824268611 +--------------------------------------------+ ! 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. 14 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1741341133 4.7384302622 2 0.2650686302 7.2128843381 3 0.3258631164 8.8671864604 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.608292747805308 @@ 1 2 -106.517358230955949 @@ 1 3 -106.456563744737437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8845 % Double Excitation Contribution : 8.1155 % ||T1||/||T2|| : 3.3648 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 | | 0.862565 | | 1 1 | 2 2 | 14 | | -0.287338 | | 1 1 | 3 2 | 15 | | -0.282133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.062424 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.093391 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.074535 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.062706 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.085916 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.078471 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.057465 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.085916 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.078471 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.057465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.191713 Printed all double excitations greater than 0.056975 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4140 % Double Excitation Contribution : 7.5860 % ||T1||/||T2|| : 3.4903 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 | | 0.242197 | | 1 1 | 2 2 | 14 | | 0.894701 | | 1 1 | 3 2 | 15 | | -0.192602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.088944 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | -0.067687 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.065130 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.077724 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.083747 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.060142 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.077724 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.083748 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.060142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.192264 Printed all double excitations greater than 0.055085 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4250 % Double Excitation Contribution : 8.5750 % ||T1||/||T2|| : 3.2652 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 | | 0.323233 | | 1 1 | 3 2 | 15 | | 0.890235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.069043 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.087717 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.081111 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.066467 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.089105 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.081839 | | 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.059710 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.089104 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.081840 | | 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.059710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.191233 Printed all double excitations greater than 0.058566 -------------------------- 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. 14 Start vector guessed from diagonal ... selected element no. 30 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1742158549 4.7406545643 2 0.2624832641 7.1425329490 3 0.3248571045 8.8398114833 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.608211006204016 @@ 1 2 -106.519943597011505 @@ 1 3 -106.457569756666828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1717 % Double Excitation Contribution (+/-): 0.9798 % / 1.8485 % ||T1||/||T2|| : 5.8614 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 | | 0.880510 | | 1 1 | 2 2 | 14 | | -0.314693 | | 1 1 | 3 2 | 15 | | -0.286813 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.037618 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.037670 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.044275 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.036208 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.040055 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.037670 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.044275 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.036208 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.040055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197151 Printed all double excitations greater than 0.033635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0963 % Double Excitation Contribution (+/-): 1.0077 % / 1.8961 % ||T1||/||T2|| : 5.7826 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 | | 0.260863 | | 1 1 | 2 2 | 14 | | 0.907627 | | 1 1 | 3 2 | 15 | | -0.209826 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.043533 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.039645 | | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.034566 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.035909 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.039495 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037247 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.042374 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.035909 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.039495 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037247 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.042374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197075 Printed all double excitations greater than 0.034081 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6867 % Double Excitation Contribution (+/-): 1.1358 % / 2.1774 % ||T1||/||T2|| : 5.4020 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 | | 0.334891 | | 1 1 | 3 2 | 15 | | 0.909175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.040690 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.037757 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.040086 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.045589 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (+) 366 | 0.038237 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.041650 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.040086 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.045589 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (+) 511 | 0.038237 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.041650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.196659 Printed all double excitations greater than 0.036405 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 11 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 0.2517274092 6.8498512477 2 0.2835463800 7.7156894877 3 0.3644598227 9.9174562644 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.530699451955812 @@ 2 2 -106.498880481137974 @@ 2 3 -106.417967038454378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8145 % Double Excitation Contribution : 8.1855 % ||T1||/||T2|| : 3.3491 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 | | 0.918058 | | 2 1 | 2 2 | 7 | | -0.258682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.089984 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.088532 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061486 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.087718 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.087023 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.067699 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.093812 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.077921 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.067792 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7716 % Double Excitation Contribution : 7.2284 % ||T1||/||T2|| : 3.5825 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 | | 0.867160 | | 1 2 | 2 1 | 12 | | -0.302808 | | 1 2 | 3 1 | 13 | | -0.267616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.100164 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.083395 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.055244 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.057883 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.066138 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.061820 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.082750 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.072156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.192636 Printed all double excitations greater than 0.053772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6601 % Double Excitation Contribution : 7.3399 % ||T1||/||T2|| : 3.5530 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 | | 0.247298 | | 2 1 | 2 2 | 7 | | 0.922374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.059289 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.074428 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.071572 | | 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.063149 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.094087 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.077629 | | 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.057349 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.083588 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.076158 | | 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.056977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054185 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 11 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 0.2506993960 6.8218775854 2 0.2819599168 7.6725196269 3 0.3614179157 9.8346817658 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.531727465158198 @@ 2 2 -106.500466944382552 @@ 2 3 -106.421008945398981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9596 % Double Excitation Contribution (+/-): 0.9761 % / 2.0643 % ||T1||/||T2|| : 5.6471 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 | | 0.936529 | | 2 1 | 2 2 | 7 | | -0.282888 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.036568 | | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044924 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.040690 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044787 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.040729 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044656 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040322 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044297 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.045575 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.040080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5801 % Double Excitation Contribution (+/-): 0.7332 % / 1.6868 % ||T1||/||T2|| : 6.3501 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 | | 0.877758 | | 1 2 | 2 1 | 12 | | -0.332433 | | 1 2 | 3 1 | 13 | | -0.270657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.044660 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.041524 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.032004 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.031484 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.035846 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.041719 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033400 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.036432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2905 % Double Excitation Contribution (+/-): 0.8654 % / 1.8441 % ||T1||/||T2|| : 5.9923 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 | | 0.272244 | | 2 1 | 2 2 | 7 | | 0.940720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.033216 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.037766 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.035243 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.040613 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (+) 231 | 0.035961 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.038874 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.037986 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.042378 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (+) 236 | 0.035014 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.038657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032921 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 13 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 0.2517274092 6.8498512477 2 0.2835463800 7.7156894877 3 0.3644598227 9.9174562644 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.530699451955826 @@ 3 2 -106.498880481137959 @@ 3 3 -106.417967038454378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8145 % Double Excitation Contribution : 8.1855 % ||T1||/||T2|| : 3.3491 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 | | 0.918058 | | 3 1 | 2 2 | 7 | | -0.258682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.087718 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.087023 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.061422 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.089984 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.088532 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.061486 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.067699 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.093812 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.077921 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.067792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.191640 Printed all double excitations greater than 0.057221 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7716 % Double Excitation Contribution : 7.2284 % ||T1||/||T2|| : 3.5825 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 | | 0.867160 | | 1 3 | 2 1 | 14 | | -0.302808 | | 1 3 | 3 1 | 15 | | -0.267616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.082750 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.072156 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.100164 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.083395 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.055244 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.057883 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.066138 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.061820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.192636 Printed all double excitations greater than 0.053772 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6601 % Double Excitation Contribution : 7.3399 % ||T1||/||T2|| : 3.5530 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 | | 0.247298 | | 3 1 | 2 2 | 7 | | 0.922374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.059289 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.074428 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.071572 | | 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.063149 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.083588 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.076158 | | 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.056977 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.094087 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.077629 | | 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.057349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054185 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 13 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 0.2506993960 6.8218775854 2 0.2819599168 7.6725196269 3 0.3614179157 9.8346817658 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.531727465158198 @@ 3 2 -106.500466944382552 @@ 3 3 -106.421008945398981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9596 % Double Excitation Contribution (+/-): 0.9761 % / 2.0643 % ||T1||/||T2|| : 5.6471 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 | | 0.936529 | | 3 1 | 2 2 | 7 | | -0.282888 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.044656 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.044297 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.036568 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.044924 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040690 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.044787 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.045575 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.040080 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.040729 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196936 Printed all double excitations greater than 0.034874 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5801 % Double Excitation Contribution (+/-): 0.7332 % / 1.6868 % ||T1||/||T2|| : 6.3501 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 | | 0.877758 | | 1 3 | 2 1 | 14 | | -0.332433 | | 1 3 | 3 1 | 15 | | -0.270657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.041719 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.036432 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.044660 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.041524 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.032004 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.031484 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033400 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.035846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9826 Printed all single excitations greater than 0.197565 Printed all double excitations greater than 0.031112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2905 % Double Excitation Contribution (+/-): 0.8654 % / 1.8441 % ||T1||/||T2|| : 5.9923 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 | | 0.272244 | | 3 1 | 2 2 | 7 | | 0.940720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.033216 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.037766 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.035243 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.042378 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.038657 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.040613 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (+) 236 | 0.035961 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.038874 | | 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.037986 | | 4 2 1 1 | 2 5 1 2 | 2 10 | (+) 944 | -0.035014 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.197272 Printed all double excitations greater than 0.032921 ******************************************************************************* -------------------------- 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 0.3582034080 9.7472105604 2 0.3596684743 9.7870770419 3 0.4727054404 12.8629693570 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.424223453144918 @@ 4 2 -106.422758386862924 @@ 4 3 -106.309721420741781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7936 % Double Excitation Contribution : 7.2064 % ||T1||/||T2|| : 3.5884 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 | | 0.652311 | | 3 2 | 1 1 | 5 | | 0.652013 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.068436 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.064905 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.054239 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.060456 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.057557 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.054259 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060485 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.057585 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.068468 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.064936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.192659 Printed all double excitations greater than 0.053689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0014 % Double Excitation Contribution : 6.9986 % ||T1||/||T2|| : 3.6454 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 | | 0.653433 | | 3 2 | 1 1 | 5 | | -0.653277 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.067524 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.064759 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | -0.054444 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.060237 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.057673 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.054457 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.060257 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.057683 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.067547 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.064771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192874 Printed all double excitations greater than 0.052910 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4611 % Double Excitation Contribution : 6.5389 % ||T1||/||T2|| : 3.7806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 11 | | 0.652412 | | 3 2 | 2 1 | 6 | | 0.652510 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.056613 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.063986 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.069851 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.063977 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.069842 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.056605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9358 Printed all single excitations greater than 0.193351 Printed all double excitations greater than 0.051142 ******************************************************************************* -------------------------- 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 0.3559543044 9.6860093380 2 0.3592359093 9.7753063510 3 0.4678668704 12.7313051707 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.426472556752273 @@ 4 2 -106.423190951808493 @@ 4 3 -106.314559990703131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4443 % Double Excitation Contribution (+/-): 0.8145 % / 1.7412 % ||T1||/||T2|| : 6.1749 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 | | 0.660686 | | 2 3 | 2 1 | 11 | | -0.208663 | | 3 2 | 1 1 | 5 | | 0.660366 | | 3 2 | 2 1 | 6 | | -0.208555 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.033716 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.032523 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.033736 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.032536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.197428 Printed all double excitations greater than 0.031973 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3147 % Double Excitation Contribution (+/-): 0.8492 % / 1.8360 % ||T1||/||T2|| : 6.0200 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 | | -0.667168 | | 3 2 | 1 1 | 5 | | 0.667497 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034852 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.033216 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.034837 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.033201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.197296 Printed all double excitations greater than 0.032774 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7313 % Double Excitation Contribution (+/-): 0.7131 % / 1.5556 % ||T1||/||T2|| : 6.5634 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 | | 0.204212 | | 2 3 | 2 1 | 11 | | 0.658130 | | 3 2 | 1 1 | 5 | | 0.204274 | | 3 2 | 2 1 | 6 | | 0.658318 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 5 2 2 1 | 10 2 | (-) 34 | 0.007102 | | 3 2 1 1 | 2 5 1 2 | 2 10 | (-) 218 | -0.007100 | | 1 2 3 1 | 8 2 1 1 | 20 2 | (-) 44 | -0.006291 | | 1 2 3 1 | 12 2 1 1 | 24 2 | (-) 48 | 0.007025 | | 3 1 1 2 | 2 2 1 1 | 2 12 | (-) 266 | -0.007024 | | 3 1 1 2 | 2 12 1 1 | 2 22 | (-) 506 | -0.006289 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (+) 732 | 0.006750 | | 4 1 1 1 | 2 12 1 1 | 2 12 | (-) 732 | -0.007071 | | 4 1 1 1 | 1 1 1 2 | 1 13 | (-) 745 | -0.006968 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (+) 759 | -0.015186 | | 4 1 1 1 | 1 2 1 2 | 1 14 | (-) 759 | 0.017024 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (+) 760 | 0.019360 | | 4 1 1 1 | 2 2 1 2 | 2 14 | (-) 760 | -0.021274 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (+) 762 | -0.018272 | | 4 1 1 1 | 2 2 2 2 | 4 14 | (-) 762 | 0.020101 | | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.028108 | | 4 1 1 1 | 2 3 1 2 | 2 15 | (-) 774 | -0.019326 | | 4 1 1 1 | 2 3 2 2 | 4 15 | (-) 776 | 0.015058 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (+) 902 | 0.006747 | | 4 1 1 1 | 2 12 2 2 | 4 24 | (-) 902 | -0.007068 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.007189 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.007387 | | 3 1 2 1 | 3 12 1 1 | 7 12 | (-) 737 | 0.007016 | | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.013358 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.012475 | | 3 1 2 1 | 2 1 1 2 | 6 13 | (+) 750 | 0.007806 | | 3 1 2 1 | 2 1 1 2 | 6 13 | (-) 750 | -0.008156 | | 3 1 2 1 | 4 1 1 2 | 8 13 | (+) 752 | 0.009175 | | 3 1 2 1 | 4 1 1 2 | 8 13 | (-) 752 | -0.010510 | | 3 1 2 1 | 2 2 1 2 | 6 14 | (+) 764 | 0.011016 | | 3 1 2 1 | 2 2 1 2 | 6 14 | (-) 764 | -0.011322 | | 3 1 2 1 | 4 2 1 2 | 8 14 | (+) 766 | 0.016355 | | 3 1 2 1 | 4 2 1 2 | 8 14 | (-) 766 | -0.017257 | | 3 1 2 1 | 1 3 1 2 | 5 15 | (-) 777 | -0.026374 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (+) 778 | 0.022530 | | 3 1 2 1 | 2 3 1 2 | 6 15 | (-) 778 | -0.024525 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (+) 779 | 0.017833 | | 3 1 2 1 | 3 3 1 2 | 7 15 | (-) 779 | -0.017446 | | 3 1 2 1 | 5 12 1 2 | 9 24 | (-) 907 | 0.006162 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.011091 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.011952 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (+) 728 | -0.007972 | | 2 1 3 1 | 3 11 1 1 | 12 11 | (-) 728 | 0.008929 | | 2 1 3 1 | 1 12 1 1 | 10 12 | (-) 740 | -0.007546 | | 2 1 3 1 | 3 12 1 1 | 12 12 | (-) 742 | 0.006159 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (+) 743 | 0.022679 | | 2 1 3 1 | 4 12 1 1 | 13 12 | (-) 743 | -0.011613 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (+) 744 | 0.010416 | | 2 1 3 1 | 5 12 1 1 | 14 12 | (-) 744 | -0.011159 | | 2 1 3 1 | 2 1 1 2 | 11 13 | (+) 755 | 0.008447 | | 2 1 3 1 | 2 1 1 2 | 11 13 | (-) 755 | -0.009017 | | 2 1 3 1 | 4 2 1 2 | 13 14 | (-) 771 | 0.016945 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.029351 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.007176 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.007372 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | 0.011092 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | -0.011954 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (+) 898 | -0.007969 | | 2 1 3 1 | 5 11 1 2 | 14 23 | (-) 898 | 0.008925 | | 2 1 3 1 | 1 12 1 2 | 10 24 | (-) 908 | -0.011610 | | 2 1 3 1 | 2 12 1 2 | 11 24 | (-) 909 | -0.011154 | | 2 1 3 1 | 3 12 1 2 | 12 24 | (-) 910 | -0.006966 | | 2 1 3 1 | 5 12 1 2 | 14 24 | (-) 912 | 0.007019 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.013356 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.012469 | | 4 2 1 2 | 1 1 2 1 | 3 25 | (-) 915 | -0.007544 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (+) 929 | -0.015181 | | 4 2 1 2 | 1 2 2 1 | 3 26 | (-) 929 | 0.017018 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (+) 930 | 0.019354 | | 4 2 1 2 | 2 2 2 1 | 4 26 | (-) 930 | -0.021267 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (+) 941 | -0.022672 | | 4 2 1 2 | 1 3 1 1 | 1 27 | (-) 941 | 0.015053 | | 4 2 1 2 | 2 3 1 1 | 2 27 | (-) 942 | -0.026366 | | 4 2 1 2 | 1 3 2 1 | 3 27 | (-) 943 | -0.024519 | | 4 2 1 2 | 2 3 2 1 | 4 27 | (-) 944 | -0.017440 | | 3 2 2 2 | 4 1 1 1 | 8 25 | (+) 920 | 0.007804 | | 3 2 2 2 | 4 1 1 1 | 8 25 | (-) 920 | -0.008154 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (+) 932 | -0.018266 | | 3 2 2 2 | 2 2 1 1 | 6 26 | (-) 932 | 0.020095 | | 3 2 2 2 | 4 2 1 1 | 8 26 | (+) 934 | 0.011013 | | 3 2 2 2 | 4 2 1 1 | 8 26 | (-) 934 | -0.011319 | | 3 2 2 2 | 2 3 1 1 | 6 27 | (-) 946 | 0.016940 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.029341 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.028101 | | 3 2 2 2 | 5 3 1 1 | 9 27 | (-) 949 | -0.019319 | | 3 2 2 2 | 3 5 1 1 | 7 29 | (+) 975 | -0.010411 | | 3 2 2 2 | 4 5 1 1 | 8 29 | (+) 976 | -0.022524 | | 2 2 3 2 | 1 1 1 1 | 10 25 | (+) 922 | 0.009172 | | 2 2 3 2 | 1 1 1 1 | 10 25 | (-) 922 | -0.010507 | | 2 2 3 2 | 4 1 1 1 | 13 25 | (+) 925 | 0.008445 | | 2 2 3 2 | 4 1 1 1 | 13 25 | (-) 925 | -0.009015 | | 2 2 3 2 | 1 2 1 1 | 10 26 | (+) 936 | 0.016349 | | 2 2 3 2 | 1 2 1 1 | 10 26 | (-) 936 | -0.017251 | | 2 3 3 3 | 5 2 1 1 | 14 31 | (+) 1010 | -0.017826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197718 Printed all double excitations greater than 0.006025 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 : -106.7824268611459928 Iter. 1: Coupled cluster CCSD energy : -106.7762004453198728 Iter. 2: Coupled cluster CCSD energy : -106.7781564544646216 Iter. 3: Coupled cluster CCSD energy : -106.7793542782797687 Iter. 4: Coupled cluster CCSD energy : -106.7792282988771149 Iter. 5: Coupled cluster CCSD energy : -106.7791662453697370 Iter. 6: Coupled cluster CCSD energy : -106.7791423401734221 Iter. 7: Coupled cluster CCSD energy : -106.7791328671268474 Iter. 8: Coupled cluster CCSD energy : -106.7791378082052915 Iter. 9: Coupled cluster CCSD energy : -106.7791400123228271 Iter. 10: Coupled cluster CCSD energy : -106.7791403296406116 Iter. 11: Coupled cluster CCSD energy : -106.7791407460166226 Iter. 12: Coupled cluster CCSD energy : -106.7791408560940170 Iter. 13: Coupled cluster CCSD energy : -106.7791408314405146 Iter. 14: Coupled cluster CCSD energy : -106.7791408051847526 Iter. 15: Coupled cluster CCSD energy : -106.7791407984310297 CCSD energy converged to within 0.10D-07 is -106.779140798431 Final 2-norm of the CC vector function: 1.58405995D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7824268611 Total CCSD energy: -106.7791407984 +--------------------------------------------+ ! 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 0.2129278751 5.7940622193 2 0.3058085124 8.3214729245 3 0.3719556450 10.1214279649 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.566212923296703 @@ 1 2 -106.473332286070388 @@ 1 3 -106.407185153441930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2952 % Double Excitation Contribution : 4.7048 % ||T1||/||T2|| : 4.5005 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 | | -0.336204 | | 1 1 | 3 2 | 15 | | -0.302254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.050506 | | 1 1 1 1 | 8 1 2 2 | 20 13 | 203 | 0.057624 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.056704 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.059205 | | 2 1 2 1 | 4 1 1 2 | 28 13 | 391 | 0.050945 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.056704 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.059205 | | 3 1 3 1 | 4 1 1 2 | 33 13 | 541 | 0.050945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.195238 Printed all double excitations greater than 0.043381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5239 % Double Excitation Contribution : 4.4761 % ||T1||/||T2|| : 4.6196 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 | | 0.283624 | | 1 1 | 2 2 | 14 | | 0.877763 | | 1 1 | 3 2 | 15 | | -0.250622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.046104 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.047587 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.060964 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.051132 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.061118 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.052505 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.051132 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.061118 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.052505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042314 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3635 % Double Excitation Contribution : 4.6365 % ||T1||/||T2|| : 4.5352 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 | | 0.375167 | | 1 1 | 3 2 | 15 | | 0.885984 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.045013 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.047982 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.061025 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.059273 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.061669 | | 2 1 2 1 | 4 3 1 2 | 28 15 | 393 | 0.052971 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.059273 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.061670 | | 3 1 3 1 | 4 3 1 2 | 33 15 | 543 | 0.052971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043065 -------------------------- 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 0.2074369193 5.6446457091 2 0.2989403204 8.1345799132 3 0.3686376849 10.0311416778 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.571703879180504 @@ 1 2 -106.480200478069378 @@ 1 3 -106.410503113542475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3821 % Double Excitation Contribution (+/-): 0.4704 % / 1.1475 % ||T1||/||T2|| : 7.7979 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 | | 0.853402 | | 1 1 | 2 2 | 14 | | -0.377055 | | 1 1 | 3 2 | 15 | | -0.302108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 1 2 2 | 20 13 | (-) 203 | 0.028491 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.029537 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.030122 | | 2 1 2 1 | 4 1 1 2 | 28 13 | (-) 391 | 0.025707 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.029537 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.030122 | | 3 1 3 1 | 4 1 1 2 | 33 13 | (-) 541 | 0.025707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198375 Printed all double excitations greater than 0.025439 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4238 % Double Excitation Contribution (+/-): 0.4774 % / 1.0988 % ||T1||/||T2|| : 7.9021 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 | | 0.305287 | | 1 1 | 2 2 | 14 | | 0.870988 | | 1 1 | 3 2 | 15 | | -0.294100 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 2 2 2 | 20 14 | (-) 204 | 0.030153 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.025864 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.031051 | | 2 1 2 1 | 4 2 1 2 | 28 14 | (-) 392 | 0.026237 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.025864 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.031051 | | 3 1 3 1 | 4 2 1 2 | 33 14 | (-) 542 | 0.026237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3854 % Double Excitation Contribution (+/-): 0.5149 % / 1.0997 % ||T1||/||T2|| : 7.8061 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 | | 0.372386 | | 1 1 | 3 2 | 15 | | 0.808635 | | 2 2 | 1 1 | 25 | | 0.235694 | | 3 3 | 1 1 | 30 | | 0.235881 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 8 3 2 2 | 20 15 | (-) 205 | 0.027219 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.027676 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.028055 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.027676 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.028055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.198379 Printed all double excitations greater than 0.025413 ******************************************************************************* -------------------------- 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 0.2903304038 7.9002921655 2 0.3094045771 8.4193268233 3 0.3968523077 10.7989006193 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.488810394637113 @@ 2 2 -106.469736221348086 @@ 2 3 -106.382288490734680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3666 % Double Excitation Contribution : 4.6334 % ||T1||/||T2|| : 4.5368 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 | | 0.897123 | | 2 1 | 2 2 | 7 | | -0.352862 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.060017 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.065114 | | 2 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.053611 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.057314 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.063136 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.046367 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.045651 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.060405 | | 1 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.052944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3352 % Double Excitation Contribution : 4.6648 % ||T1||/||T2|| : 4.5207 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 | | 0.852755 | | 1 2 | 2 1 | 12 | | -0.351470 | | 1 2 | 3 1 | 13 | | -0.280674 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.074140 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.073445 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.056567 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.057450 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.056549 | | 1 1 2 1 | 3 4 1 2 | 13 16 | 373 | 0.043735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4280 % Double Excitation Contribution : 4.5720 % ||T1||/||T2|| : 4.5686 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 | | 0.360180 | | 2 1 | 2 2 | 7 | | 0.891194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.047094 | | 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.057573 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.070075 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.062861 | | 1 1 2 1 | 6 10 1 1 | 16 10 | 232 | 0.051499 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.059067 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.059885 | | 1 1 2 1 | 11 10 1 1 | 21 10 | 237 | 0.050120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042764 ******************************************************************************* -------------------------- 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 0.2877870613 7.8310842960 2 0.3047830233 8.2935679474 3 0.3931126210 10.6971385691 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.491353737120633 @@ 2 2 -106.474357775140206 @@ 2 3 -106.386028177383395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4200 % Double Excitation Contribution (+/-): 0.4377 % / 1.1422 % ||T1||/||T2|| : 7.8926 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 | | 0.900459 | | 2 1 | 2 2 | 7 | | -0.381277 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028598 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.025239 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.032015 | | 2 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026672 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028900 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.026199 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.031793 | | 1 1 2 1 | 12 8 1 1 | 22 8 | (-) 190 | -0.030457 | | 1 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5621 % Double Excitation Contribution (+/-): 0.3442 % / 1.0937 % ||T1||/||T2|| : 8.2794 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 | | 0.850743 | | 1 2 | 2 1 | 12 | | -0.385331 | | 1 2 | 3 1 | 13 | | -0.282085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.033556 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.035324 | | 2 1 1 1 | 3 4 2 2 | 8 16 | (-) 368 | -0.027713 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.029163 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.028537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4245 % Double Excitation Contribution (+/-): 0.4429 % / 1.1326 % ||T1||/||T2|| : 7.9039 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 | | 0.394094 | | 2 1 | 2 2 | 7 | | 0.899843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.029119 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.027176 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.030543 | | 1 1 2 1 | 6 10 1 1 | 16 10 | (-) 232 | -0.025462 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.025108 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.030144 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.030461 | | 1 1 2 1 | 11 10 1 1 | 21 10 | (-) 237 | -0.025419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025104 ******************************************************************************* -------------------------- 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 0.2903304038 7.9002921655 2 0.3094045771 8.4193268233 3 0.3968523077 10.7989006193 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.488810394637113 @@ 3 2 -106.469736221348086 @@ 3 3 -106.382288490734680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3666 % Double Excitation Contribution : 4.6334 % ||T1||/||T2|| : 4.5368 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 | | 0.897123 | | 3 1 | 2 2 | 7 | | -0.352862 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.057314 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.063136 | | 3 1 1 1 | 1 9 2 1 | 6 9 | 198 | 0.052944 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.060017 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.065114 | | 4 1 2 1 | 1 9 1 1 | 11 9 | 203 | 0.053611 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.046367 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.045651 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.060405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195312 Printed all double excitations greater than 0.043050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3352 % Double Excitation Contribution : 4.6648 % ||T1||/||T2|| : 4.5207 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 | | 0.852755 | | 1 3 | 2 1 | 14 | | -0.351470 | | 1 3 | 3 1 | 15 | | -0.280674 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.057450 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.056549 | | 3 1 1 1 | 4 7 1 2 | 4 19 | 436 | 0.043735 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.074140 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.073445 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.056567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4280 % Double Excitation Contribution : 4.5720 % ||T1||/||T2|| : 4.5686 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 | | 0.360180 | | 3 1 | 2 2 | 7 | | 0.891194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.047094 | | 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.057573 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.059067 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.059885 | | 1 1 3 1 | 4 10 1 1 | 16 10 | 232 | 0.050120 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.070075 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.062861 | | 1 1 3 1 | 9 10 1 1 | 21 10 | 237 | 0.051499 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.195375 Printed all double excitations greater than 0.042764 ******************************************************************************* -------------------------- 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 0.2877870613 7.8310842960 2 0.3047830233 8.2935679474 3 0.3931126210 10.6971385691 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.491353737120633 @@ 3 2 -106.474357775140206 @@ 3 3 -106.386028177383380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4200 % Double Excitation Contribution (+/-): 0.4377 % / 1.1422 % ||T1||/||T2|| : 7.8926 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 | | 0.900459 | | 3 1 | 2 2 | 7 | | -0.381277 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.028900 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.031793 | | 3 1 1 1 | 1 9 2 1 | 6 9 | (-) 198 | -0.026601 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.028598 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.025239 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.032015 | | 4 1 2 1 | 1 9 1 1 | 11 9 | (-) 203 | -0.026672 | | 1 1 3 1 | 10 8 1 1 | 22 8 | (-) 190 | -0.030457 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.026199 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198414 Printed all double excitations greater than 0.025139 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5621 % Double Excitation Contribution (+/-): 0.3442 % / 1.0937 % ||T1||/||T2|| : 8.2794 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 | | 0.850743 | | 1 3 | 2 1 | 14 | | -0.385331 | | 1 3 | 3 1 | 15 | | -0.282085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.029163 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.028537 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.033556 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.035324 | | 3 1 1 1 | 4 7 2 2 | 9 19 | (-) 441 | -0.027713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198557 Printed all double excitations greater than 0.023982 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4245 % Double Excitation Contribution (+/-): 0.4429 % / 1.1326 % ||T1||/||T2|| : 7.9039 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 | | 0.394094 | | 3 1 | 2 2 | 7 | | 0.899843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 10 2 1 | 8 10 | (-) 224 | -0.029119 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.030144 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.030461 | | 1 1 3 1 | 4 10 1 1 | 16 10 | (-) 232 | -0.025419 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.027176 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.030543 | | 1 1 3 1 | 9 10 1 1 | 21 10 | (-) 237 | -0.025462 | | 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.025108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198418 Printed all double excitations greater than 0.025104 ******************************************************************************* -------------------------- 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 0.3856745438 10.4947381903 2 0.3872538456 10.5377131791 3 0.4947894206 13.4639050281 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.393466254667857 @@ 4 2 -106.391886952840508 @@ 4 3 -106.284351377790443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4542 % Double Excitation Contribution : 4.5458 % ||T1||/||T2|| : 4.5824 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 | | 0.641949 | | 2 3 | 2 1 | 11 | | -0.238533 | | 3 2 | 1 1 | 5 | | 0.641941 | | 3 2 | 2 1 | 6 | | -0.238530 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.051450 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.054738 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.044287 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.044288 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.051451 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.054739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.195401 Printed all double excitations greater than 0.042642 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6850 % Double Excitation Contribution : 4.3150 % ||T1||/||T2|| : 4.7091 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 | | 0.642954 | | 2 3 | 2 1 | 11 | | -0.238230 | | 3 2 | 1 1 | 5 | | -0.642927 | | 3 2 | 2 1 | 6 | | 0.238220 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.050042 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.054142 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.042315 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.044137 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.042316 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.044139 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.050043 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.054145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.195637 Printed all double excitations greater than 0.041545 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4639 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4842 % Double Excitation Contribution : 4.5158 % ||T1||/||T2|| : 4.5983 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 | | 0.246128 | | 2 3 | 2 1 | 11 | | 0.638809 | | 3 2 | 1 1 | 5 | | 0.246089 | | 3 2 | 2 1 | 6 | | 0.638710 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.052941 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.050551 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.042561 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.057125 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.050558 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.042567 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.057133 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.052948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195432 Printed all double excitations greater than 0.042501 ******************************************************************************* -------------------------- 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 0.3815189799 10.3816595443 2 0.3865792580 10.5193567174 3 0.4893363225 13.3155186793 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.397621818575089 @@ 4 2 -106.392561540416835 @@ 4 3 -106.289804475936819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6223 % Double Excitation Contribution (+/-): 0.3256 % / 1.0521 % ||T1||/||T2|| : 8.4607 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 | | 0.639019 | | 2 3 | 2 1 | 11 | | -0.267849 | | 3 2 | 1 1 | 5 | | 0.639018 | | 3 2 | 2 1 | 6 | | -0.267849 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.024742 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.026851 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.024742 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.026851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198618 Printed all double excitations greater than 0.023475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5425 % Double Excitation Contribution (+/-): 0.3407 % / 1.1168 % ||T1||/||T2|| : 8.2227 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 | | -0.650648 | | 2 3 | 2 1 | 11 | | 0.245672 | | 3 2 | 1 1 | 5 | | 0.650643 | | 3 2 | 2 1 | 6 | | -0.245670 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.025947 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.027678 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.025947 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.027678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198537 Printed all double excitations greater than 0.024145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6221 % Double Excitation Contribution (+/-): 0.3263 % / 1.0516 % ||T1||/||T2|| : 8.4603 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 | | 0.279779 | | 2 3 | 2 1 | 11 | | 0.633656 | | 3 2 | 1 1 | 5 | | 0.279780 | | 3 2 | 2 1 | 6 | | 0.633658 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.025634 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.023541 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.023541 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.025634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.198617 Printed all double excitations greater than 0.023476 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 : -106.7791407984310297 Iter. 1: Coupled cluster CC3 energy : -106.7830338648605704 Iter. 2: Coupled cluster CC3 energy : -106.7825302674636987 Iter. 3: Coupled cluster CC3 energy : -106.7826308613947504 Iter. 4: Coupled cluster CC3 energy : -106.7826688421147168 Iter. 5: Coupled cluster CC3 energy : -106.7826777868828003 Iter. 6: Coupled cluster CC3 energy : -106.7826761017849151 Iter. 7: Coupled cluster CC3 energy : -106.7826757611862121 Iter. 8: Coupled cluster CC3 energy : -106.7826759125175897 Iter. 9: Coupled cluster CC3 energy : -106.7826758664841122 Iter. 10: Coupled cluster CC3 energy : -106.7826759239015644 Iter. 11: Coupled cluster CC3 energy : -106.7826759212674261 CC3 energy converged to within 0.10D-07 is -106.782675921267 Final 2-norm of the CC vector function: 5.03536470D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7791407984 Total CC3 energy: -106.7826759213 +--------------------------------------------+ ! 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= 0.371956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2093100671 5.6956166557 2 0.3040038830 8.2723664616 3 0.3687079420 10.0330534713 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.573365854135531 @@ 1 2 -106.478672038270275 @@ 1 3 -106.413967979259198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5398 % Double Excitation Contribution : 9.4602 % ||T1||/||T2|| : 3.0936 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 | | 0.833832 | | 1 1 | 2 2 | 14 | | -0.317065 | | 1 1 | 3 2 | 15 | | -0.299579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.101506 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.065628 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095771 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.087110 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095771 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.087110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190305 Printed all double excitations greater than 0.061515 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2724 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5989 % Double Excitation Contribution : 8.4011 % ||T1||/||T2|| : 3.3020 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 | | 0.263931 | | 1 1 | 2 2 | 14 | | 0.865116 | | 1 1 | 3 2 | 15 | | -0.240970 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.084861 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.067484 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062386 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.085146 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.087899 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.085146 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.087899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191415 Printed all double excitations greater than 0.057969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9516 % Double Excitation Contribution : 9.0484 % ||T1||/||T2|| : 3.1704 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 | | 0.364879 | | 1 1 | 3 2 | 15 | | 0.866150 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.084013 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.072139 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.062069 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.096032 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.088219 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.096032 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.088219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190737 Printed all double excitations greater than 0.060161 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= 0.368708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209326 5.696046 2 0.304016 8.272702 3 0.368723 10.033468 Converged root to diff. -0.000015 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.413952739295070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5547 % Double Excitation Contribution : 9.4453 % ||T1||/||T2|| : 3.0963 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 | | 0.833890 | | 1 1 | 2 2 | 14 | | -0.317129 | | 1 1 | 3 2 | 15 | | -0.299590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.101352 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.065577 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.095672 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.087050 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.095672 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.087050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190320 Printed all double excitations greater than 0.061466 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6097 % Double Excitation Contribution : 8.3903 % ||T1||/||T2|| : 3.3043 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 | | 0.263971 | | 1 1 | 2 2 | 14 | | 0.865160 | | 1 1 | 3 2 | 15 | | -0.241005 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.084760 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.067452 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062381 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.085074 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.087846 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.085074 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.087846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.191426 Printed all double excitations greater than 0.057932 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9638 % Double Excitation Contribution : 9.0362 % ||T1||/||T2|| : 3.1728 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 | | 0.364920 | | 1 1 | 3 2 | 15 | | 0.866202 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.083920 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.072077 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.062064 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.095959 | | 2 1 2 1 | 3 3 1 2 | 27 15 | 366 | 0.088169 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.095959 | | 3 1 3 1 | 3 3 1 2 | 32 15 | 511 | 0.088169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.190750 Printed all double excitations greater than 0.060121 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= 0.304016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209635 5.704469 2 0.304216 8.278128 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= 0.304216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.209635 5.704459 2 0.304216 8.278134 Converged root to diff. -0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.478460069509580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8319 % Double Excitation Contribution : 9.1681 % ||T1||/||T2|| : 3.1476 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 | | 0.834966 | | 1 1 | 2 2 | 14 | | -0.318210 | | 1 1 | 3 2 | 15 | | -0.299793 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.098375 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.064707 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.093809 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.085926 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.093809 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.085926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.190612 Printed all double excitations greater than 0.060558 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8164 % Double Excitation Contribution : 8.1836 % ||T1||/||T2|| : 3.3496 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 | | 0.264986 | | 1 1 | 2 2 | 14 | | 0.865862 | | 1 1 | 3 2 | 15 | | -0.241482 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.082709 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.066667 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.062441 | | 2 1 2 1 | 2 2 1 2 | 26 14 | 339 | 0.083486 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.086826 | | 3 1 3 1 | 2 2 1 2 | 31 14 | 479 | 0.083486 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.086826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.191642 Printed all double excitations greater than 0.057214 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.209635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210015 5.714801 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210015 5.714791 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 -106.572661205108673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1812 % Double Excitation Contribution : 8.8188 % ||T1||/||T2|| : 3.2155 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 | | 0.836320 | | 1 1 | 2 2 | 14 | | -0.319316 | | 1 1 | 3 2 | 15 | | -0.300242 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.094599 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.063491 | | 2 1 2 1 | 2 1 1 2 | 26 13 | 338 | 0.091394 | | 2 1 2 1 | 3 1 1 2 | 27 13 | 364 | 0.084445 | | 3 1 3 1 | 2 1 1 2 | 31 13 | 478 | 0.091394 | | 3 1 3 1 | 3 1 1 2 | 32 13 | 509 | 0.084445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.190978 Printed all double excitations greater than 0.059393 -------------------------- 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= 0.368638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2066575910 5.6234391085 2 0.2991768177 8.1410153322 3 0.3665344393 9.9739094535 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.576018330273087 @@ 1 2 -106.483499103603464 @@ 1 3 -106.416141481985605 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6645 % Double Excitation Contribution (+/-): 1.0888 % / 2.2467 % ||T1||/||T2|| : 5.3834 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 | | 0.852304 | | 1 1 | 2 2 | 14 | | -0.356638 | | 1 1 | 3 2 | 15 | | -0.304695 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.038022 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042101 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.049528 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037666 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.044437 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042101 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.049528 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037666 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.044437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196636 Printed all double excitations greater than 0.036527 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8235 % Double Excitation Contribution (+/-): 1.0555 % / 2.1210 % ||T1||/||T2|| : 5.5210 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 | | 0.281957 | | 1 1 | 2 2 | 14 | | 0.876110 | | 1 1 | 3 2 | 15 | | -0.274267 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042276 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.038585 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.038445 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.043064 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037095 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.044709 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.038445 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.043064 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037095 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.044709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196798 Printed all double excitations greater than 0.035646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5363 % Double Excitation Contribution (+/-): 1.1846 % / 2.2791 % ||T1||/||T2|| : 5.2793 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 | | 0.380368 | | 1 1 | 3 2 | 15 | | 0.856979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038895 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041395 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.047891 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (+) 366 | 0.037675 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.043378 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041395 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.047891 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (+) 511 | 0.037675 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.043378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.196506 Printed all double excitations greater than 0.037222 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= 0.366534 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206637 5.622872 2 0.299182 8.141147 3 0.366546 9.974233 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.416129594772670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6649 % Double Excitation Contribution (+/-): 1.0886 % / 2.2465 % ||T1||/||T2|| : 5.3837 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 | | 0.852279 | | 1 1 | 2 2 | 14 | | -0.356699 | | 1 1 | 3 2 | 15 | | -0.304694 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.038017 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.042094 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.049521 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037661 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.044432 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.042094 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.049521 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037661 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.044432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196637 Printed all double excitations greater than 0.036525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8263 % Double Excitation Contribution (+/-): 1.0545 % / 2.1192 % ||T1||/||T2|| : 5.5235 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 | | 0.281997 | | 1 1 | 2 2 | 14 | | 0.876099 | | 1 1 | 3 2 | 15 | | -0.274324 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.042232 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.038563 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.038422 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.043040 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.037077 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.044692 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.038422 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.043040 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.037077 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.044692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5396 % Double Excitation Contribution (+/-): 1.1834 % / 2.2770 % ||T1||/||T2|| : 5.2819 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 | | 0.380399 | | 1 1 | 3 2 | 15 | | 0.856981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.038866 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (+) 340 | 0.041373 | | 2 1 2 1 | 2 3 1 2 | 26 15 | (-) 340 | 0.047864 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (+) 366 | 0.037657 | | 2 1 2 1 | 3 3 1 2 | 27 15 | (-) 366 | 0.043358 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (+) 480 | 0.041374 | | 3 1 3 1 | 2 3 1 2 | 31 15 | (-) 480 | 0.047864 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (+) 511 | 0.037657 | | 3 1 3 1 | 3 3 1 2 | 32 15 | (-) 511 | 0.043358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.196509 Printed all double excitations greater than 0.037204 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= 0.299182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206809 5.627555 2 0.299299 8.144330 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= 0.299299 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206810 5.627588 2 0.299300 8.144361 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.483376147875504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7675 % Double Excitation Contribution (+/-): 1.0497 % / 2.1828 % ||T1||/||T2|| : 5.4714 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 | | 0.852429 | | 1 1 | 2 2 | 14 | | -0.357775 | | 1 1 | 3 2 | 15 | | -0.304554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.037295 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.041086 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.048529 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.037043 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.043812 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.041086 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.048529 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.037043 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.043812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196741 Printed all double excitations greater than 0.035958 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9181 % Double Excitation Contribution (+/-): 1.0204 % / 2.0615 % ||T1||/||T2|| : 5.6078 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 | | 0.283370 | | 1 1 | 2 2 | 14 | | 0.875908 | | 1 1 | 3 2 | 15 | | -0.275129 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040858 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.037904 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (+) 339 | 0.037587 | | 2 1 2 1 | 2 2 1 2 | 26 14 | (-) 339 | 0.042222 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (+) 365 | 0.036549 | | 2 1 2 1 | 3 2 1 2 | 27 14 | (-) 365 | 0.044158 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (+) 479 | 0.037587 | | 3 1 3 1 | 2 2 1 2 | 31 14 | (-) 479 | 0.042222 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (+) 510 | 0.036549 | | 3 1 3 1 | 3 2 1 2 | 32 14 | (-) 510 | 0.044158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035111 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206996 5.632639 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206996 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206997 5.632687 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 -106.575678458305447 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8868 % Double Excitation Contribution (+/-): 1.0041 % / 2.1091 % ||T1||/||T2|| : 5.5786 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 | | 0.852519 | | 1 1 | 2 2 | 14 | | -0.358953 | | 1 1 | 3 2 | 15 | | -0.304624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.036433 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (+) 338 | 0.039885 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.047351 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (+) 364 | 0.036289 | | 2 1 2 1 | 3 1 1 2 | 27 13 | (-) 364 | 0.043070 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (+) 478 | 0.039885 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.047351 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (+) 509 | 0.036289 | | 3 1 3 1 | 3 1 1 2 | 32 13 | (-) 509 | 0.043070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035289 ******************************************************************************* -------------------------- 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= 0.396852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2887071548 7.8561213121 2 0.3092948200 8.4163401806 3 0.3956061915 10.7649920723 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.493968766515238 @@ 2 2 -106.473381101290201 @@ 2 3 -106.387069729784400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1272 % Double Excitation Contribution : 8.8728 % ||T1||/||T2|| : 3.2047 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 | | 0.880892 | | 2 1 | 2 2 | 7 | | -0.340825 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.097765 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093271 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095462 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091434 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.087651 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.071012 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.061966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190921 Printed all double excitations greater than 0.059574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9199 % Double Excitation Contribution : 8.0801 % ||T1||/||T2|| : 3.3729 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 | | 0.840936 | | 1 2 | 2 1 | 12 | | -0.339008 | | 1 2 | 3 1 | 13 | | -0.279479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.102801 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.093624 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.069184 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087691 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.077638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6976 % Double Excitation Contribution : 8.3024 % ||T1||/||T2|| : 3.3234 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 | | 0.341145 | | 2 1 | 2 2 | 7 | | 0.884378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073880 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068980 | | 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059356 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.101506 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.085788 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.090923 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.082934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057628 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= 0.395606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288712 7.856260 2 0.309296 8.416366 3 0.395608 10.765035 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.387068165568863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1317 % Double Excitation Contribution : 8.8683 % ||T1||/||T2|| : 3.2056 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 | | 0.880912 | | 2 1 | 2 2 | 7 | | -0.340841 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.097733 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.093251 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095429 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091410 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.087607 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.070986 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.061965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190926 Printed all double excitations greater than 0.059559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9199 % Double Excitation Contribution : 8.0801 % ||T1||/||T2|| : 3.3729 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 | | 0.840934 | | 1 2 | 2 1 | 12 | | -0.339008 | | 1 2 | 3 1 | 13 | | -0.279479 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.102801 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.093624 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.069184 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.087691 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.077638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7018 % Double Excitation Contribution : 8.2982 % ||T1||/||T2|| : 3.3243 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 | | 0.341169 | | 2 1 | 2 2 | 7 | | 0.884391 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073851 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068955 | | 2 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059355 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.101475 | | 1 1 2 1 | 5 10 1 1 | 15 10 | 231 | 0.085770 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.090897 | | 1 1 2 1 | 10 10 1 1 | 20 10 | 236 | 0.082920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057613 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= 0.309296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288968 7.863207 2 0.309421 8.419776 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= 0.309421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288967 7.863203 2 0.309421 8.419775 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 -106.473254874093556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4328 % Double Excitation Contribution : 8.5672 % ||T1||/||T2|| : 3.2669 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 | | 0.882117 | | 2 1 | 2 2 | 7 | | -0.341633 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095472 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091836 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.093100 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089961 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.084633 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.069587 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1529 % Double Excitation Contribution : 7.8471 % ||T1||/||T2|| : 3.4269 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 | | 0.841830 | | 1 2 | 2 1 | 12 | | -0.339570 | | 1 2 | 3 1 | 13 | | -0.279758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.101262 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.092662 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.066568 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.085930 | | 1 1 2 1 | 2 4 1 2 | 12 16 | 372 | 0.076568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056025 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289020 7.864642 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.493655645761024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4972 % Double Excitation Contribution : 8.5028 % ||T1||/||T2|| : 3.2804 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 | | 0.882449 | | 2 1 | 2 2 | 7 | | -0.341726 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.094978 | | 2 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091524 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.092598 | | 2 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.089649 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.084015 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.069275 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.062072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058319 ******************************************************************************* -------------------------- 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= 0.393113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2867823793 7.8037455091 2 0.3062003590 8.3321356152 3 0.3922234758 10.6729436951 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.495893541917880 @@ 2 2 -106.476475562221083 @@ 2 3 -106.390452445506043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7982 % Double Excitation Contribution (+/-): 0.9452 % / 2.2566 % ||T1||/||T2|| : 5.4984 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 | | 0.896169 | | 2 1 | 2 2 | 7 | | -0.371441 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047879 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039090 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046542 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043863 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048425 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040357 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046424 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.044001 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3204 % Double Excitation Contribution (+/-): 0.7262 % / 1.9534 % ||T1||/||T2|| : 6.0266 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 | | 0.850266 | | 1 2 | 2 1 | 12 | | -0.371506 | | 1 2 | 3 1 | 13 | | -0.283564 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047901 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.045780 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.033595 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.038129 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044617 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033552 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9325 % Double Excitation Contribution (+/-): 0.9422 % / 2.1253 % ||T1||/||T2|| : 5.6214 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 | | 0.373899 | | 2 1 | 2 2 | 7 | | 0.899827 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.041804 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.042700 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.041976 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.041146 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.046268 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (+) 236 | 0.035885 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.042183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035029 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= 0.392223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286774 7.803508 2 0.306193 8.331942 3 0.392216 10.672730 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -106.390460297849529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7982 % Double Excitation Contribution (+/-): 0.9452 % / 2.2566 % ||T1||/||T2|| : 5.4984 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 | | 0.896176 | | 2 1 | 2 2 | 7 | | -0.371427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047880 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.039090 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046542 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.043864 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.048425 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.040358 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046424 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.044002 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.036292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3204 % Double Excitation Contribution (+/-): 0.7262 % / 1.9534 % ||T1||/||T2|| : 6.0266 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 | | 0.850267 | | 1 2 | 2 1 | 12 | | -0.371506 | | 1 2 | 3 1 | 13 | | -0.283565 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047901 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.045780 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.033595 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.038129 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.044617 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.033552 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.039329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9325 % Double Excitation Contribution (+/-): 0.9422 % / 2.1253 % ||T1||/||T2|| : 5.6214 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 | | 0.373881 | | 2 1 | 2 2 | 7 | | 0.899834 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (+) 196 | 0.041803 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 | | 1 1 2 1 | 4 10 1 1 | 14 10 | (-) 230 | -0.042701 | | 1 1 2 1 | 5 10 1 1 | 15 10 | (-) 231 | -0.041977 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (+) 235 | 0.041146 | | 1 1 2 1 | 9 10 1 1 | 19 10 | (-) 235 | -0.046269 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (+) 236 | 0.035886 | | 1 1 2 1 | 10 10 1 1 | 20 10 | (-) 236 | -0.042183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035029 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= 0.306193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287000 7.809665 2 0.306250 8.333489 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -106.476425820353484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.9077 % / 2.1738 % ||T1||/||T2|| : 5.6082 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 | | 0.896509 | | 2 1 | 2 2 | 7 | | -0.372081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046683 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.038327 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045775 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.042604 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047214 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039578 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045652 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042404 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4106 % Double Excitation Contribution (+/-): 0.6971 % / 1.8923 % ||T1||/||T2|| : 6.1335 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 | | 0.850442 | | 1 2 | 2 1 | 12 | | -0.372088 | | 1 2 | 3 1 | 13 | | -0.283736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.047093 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.045262 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.032251 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (+) 371 | 0.037202 | | 1 1 2 1 | 1 4 1 2 | 11 16 | (-) 371 | -0.043735 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (+) 372 | 0.032987 | | 1 1 2 1 | 2 4 1 2 | 12 16 | (-) 372 | -0.038784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032183 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287043 7.810829 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.495633238599751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9425 % Double Excitation Contribution (+/-): 0.9002 % / 2.1574 % ||T1||/||T2|| : 5.6308 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 | | 0.896631 | | 2 1 | 2 2 | 7 | | -0.372129 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046441 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (+) 197 | 0.038173 | | 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045623 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.042345 | | 2 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046965 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039421 | | 2 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045495 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.042095 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.035400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034972 ******************************************************************************* -------------------------- 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= 0.396852 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2887071548 7.8561213121 2 0.3092948200 8.4163401806 3 0.3956061915 10.7649920723 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.493968766515238 @@ 3 2 -106.473381101290201 @@ 3 3 -106.387069729784400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1272 % Double Excitation Contribution : 8.8728 % ||T1||/||T2|| : 3.2047 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 | | 0.880892 | | 3 1 | 2 2 | 7 | | -0.340825 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095462 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091434 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.097765 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093271 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.087651 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.071012 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.061966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190921 Printed all double excitations greater than 0.059574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9199 % Double Excitation Contribution : 8.0801 % ||T1||/||T2|| : 3.3729 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 | | 0.840936 | | 1 3 | 2 1 | 14 | | -0.339008 | | 1 3 | 3 1 | 15 | | -0.279479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087691 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.077638 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.102801 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.093624 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.069184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6976 % Double Excitation Contribution : 8.3024 % ||T1||/||T2|| : 3.3234 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 | | 0.341145 | | 3 1 | 2 2 | 7 | | 0.884378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073880 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068980 | | 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059356 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.090923 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.082934 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.101506 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.085788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191518 Printed all double excitations greater than 0.057628 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= 0.395606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288712 7.856260 2 0.309296 8.416366 3 0.395608 10.765035 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.387068165568863 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1317 % Double Excitation Contribution : 8.8683 % ||T1||/||T2|| : 3.2056 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 | | 0.880912 | | 3 1 | 2 2 | 7 | | -0.340841 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.095429 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.091410 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.097733 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.093251 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.087607 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.070986 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.061965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.190926 Printed all double excitations greater than 0.059559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9199 % Double Excitation Contribution : 8.0801 % ||T1||/||T2|| : 3.3729 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 | | 0.840934 | | 1 3 | 2 1 | 14 | | -0.339008 | | 1 3 | 3 1 | 15 | | -0.279479 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.087691 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.077638 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.102801 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.093624 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.069184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.191750 Printed all double excitations greater than 0.056851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7018 % Double Excitation Contribution : 8.2982 % ||T1||/||T2|| : 3.3243 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 | | 0.341169 | | 3 1 | 2 2 | 7 | | 0.884391 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.073851 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.068955 | | 3 1 1 1 | 3 10 2 1 | 8 10 | 224 | 0.059355 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.090897 | | 1 1 3 1 | 3 10 1 1 | 15 10 | 231 | 0.082920 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.101475 | | 1 1 3 1 | 8 10 1 1 | 20 10 | 236 | 0.085770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191522 Printed all double excitations greater than 0.057613 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= 0.309296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288968 7.863207 2 0.309421 8.419776 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= 0.309421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.288967 7.863203 2 0.309421 8.419775 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 -106.473254874093556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4328 % Double Excitation Contribution : 8.5672 % ||T1||/||T2|| : 3.2669 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 | | 0.882117 | | 3 1 | 2 2 | 7 | | -0.341633 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.093100 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089961 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.095472 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091836 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.084633 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.069587 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.191241 Printed all double excitations greater than 0.058540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1529 % Double Excitation Contribution : 7.8471 % ||T1||/||T2|| : 3.4269 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 | | 0.841830 | | 1 3 | 2 1 | 14 | | -0.339570 | | 1 3 | 3 1 | 15 | | -0.279758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.085930 | | 3 1 1 1 | 3 7 1 2 | 3 19 | 435 | 0.076568 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.101262 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.092662 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.066568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.191993 Printed all double excitations greater than 0.056025 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.288967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289020 7.864642 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.493655645761024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4972 % Double Excitation Contribution : 8.5028 % ||T1||/||T2|| : 3.2804 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 | | 0.882449 | | 3 1 | 2 2 | 7 | | -0.341726 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.092598 | | 3 1 1 1 | 5 9 1 1 | 5 9 | 197 | 0.089649 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.094978 | | 3 1 1 1 | 5 9 2 1 | 10 9 | 202 | 0.091524 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.084015 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.069275 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.062072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.191308 Printed all double excitations greater than 0.058319 ******************************************************************************* -------------------------- 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= 0.393113 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2867823793 7.8037455091 2 0.3062003590 8.3321356152 3 0.3922234758 10.6729436951 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.495893541917880 @@ 3 2 -106.476475562221083 @@ 3 3 -106.390452445506043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7982 % Double Excitation Contribution (+/-): 0.9452 % / 2.2566 % ||T1||/||T2|| : 5.4984 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 | | 0.896169 | | 3 1 | 2 2 | 7 | | -0.371441 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048425 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046424 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047879 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039090 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046542 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.044001 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036291 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043863 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3204 % Double Excitation Contribution (+/-): 0.7262 % / 1.9534 % ||T1||/||T2|| : 6.0266 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 | | 0.850266 | | 1 3 | 2 1 | 14 | | -0.371506 | | 1 3 | 3 1 | 15 | | -0.283564 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044617 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.039329 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047901 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.045780 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.033595 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033552 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.038129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9325 % Double Excitation Contribution (+/-): 0.9422 % / 2.1253 % ||T1||/||T2|| : 5.6214 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 | | 0.373899 | | 3 1 | 2 2 | 7 | | 0.899827 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041804 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.046268 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.042183 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.042700 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.041976 | | 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.041146 | | 4 2 1 1 | 2 5 1 2 | 2 10 | (+) 944 | -0.035885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035029 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= 0.392223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286774 7.803508 2 0.306193 8.331942 3 0.392216 10.672730 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -106.390460297849529 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7982 % Double Excitation Contribution (+/-): 0.9452 % / 2.2566 % ||T1||/||T2|| : 5.4984 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 | | 0.896176 | | 3 1 | 2 2 | 7 | | -0.371427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.048425 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.046424 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.047880 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.039090 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.046542 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.044002 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.036292 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.043864 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.040358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.196772 Printed all double excitations greater than 0.035787 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3204 % Double Excitation Contribution (+/-): 0.7262 % / 1.9534 % ||T1||/||T2|| : 6.0266 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 | | 0.850267 | | 1 3 | 2 1 | 14 | | -0.371506 | | 1 3 | 3 1 | 15 | | -0.283565 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.044617 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.039329 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047901 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.045780 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.033595 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.033552 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.038129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.197302 Printed all double excitations greater than 0.032739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9325 % Double Excitation Contribution (+/-): 0.9422 % / 2.1253 % ||T1||/||T2|| : 5.6214 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 | | 0.373881 | | 3 1 | 2 2 | 7 | | 0.899834 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 1 | 9 9 | (+) 201 | 0.041803 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.038030 | | 1 1 3 1 | 2 10 1 1 | 14 10 | (-) 230 | -0.046269 | | 1 1 3 1 | 3 10 1 1 | 15 10 | (-) 231 | -0.042183 | | 1 1 3 1 | 7 10 1 1 | 19 10 | (-) 235 | -0.042701 | | 1 1 3 1 | 8 10 1 1 | 20 10 | (-) 236 | -0.041977 | | 4 2 1 1 | 1 5 1 2 | 1 10 | (+) 943 | -0.041146 | | 4 2 1 1 | 2 5 1 2 | 2 10 | (+) 944 | -0.035886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196909 Printed all double excitations greater than 0.035029 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= 0.306193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287000 7.809665 2 0.306250 8.333489 Converged root to diff. -0.000057 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -106.476425820353484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9185 % Double Excitation Contribution (+/-): 0.9077 % / 2.1738 % ||T1||/||T2|| : 5.6082 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 | | 0.896509 | | 3 1 | 2 2 | 7 | | -0.372081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.047214 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045652 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046683 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038327 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045775 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042404 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035547 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.042604 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.039578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.196894 Printed all double excitations greater than 0.035108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4106 % Double Excitation Contribution (+/-): 0.6971 % / 1.8923 % ||T1||/||T2|| : 6.1335 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 | | 0.850442 | | 1 3 | 2 1 | 14 | | -0.372088 | | 1 3 | 3 1 | 15 | | -0.283736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | (-) 434 | -0.043735 | | 3 1 1 1 | 3 7 1 2 | 3 19 | (-) 435 | -0.038784 | | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.047093 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.045262 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.032251 | | 3 1 2 2 | 5 10 1 1 | 9 20 | (+) 1091 | -0.032987 | | 2 1 3 2 | 4 8 1 1 | 13 18 | (+) 1067 | -0.037202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197394 Printed all double excitations greater than 0.032183 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.287000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287043 7.810829 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.495633238599751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9425 % Double Excitation Contribution (+/-): 0.9002 % / 2.1574 % ||T1||/||T2|| : 5.6308 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 | | 0.896631 | | 3 1 | 2 2 | 7 | | -0.372129 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | (-) 196 | -0.046965 | | 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 197 | -0.045495 | | 3 1 1 1 | 4 9 2 1 | 9 9 | (-) 201 | -0.046441 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (+) 202 | 0.038173 | | 3 1 1 1 | 5 9 2 1 | 10 9 | (-) 202 | -0.045623 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.042095 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.035400 | | 3 2 2 1 | 1 3 1 2 | 5 8 | (+) 919 | -0.042345 | | 3 2 2 1 | 2 3 1 2 | 6 8 | (+) 920 | -0.039421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.196919 Printed all double excitations greater than 0.034972 ******************************************************************************* -------------------------- 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= 0.494789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3859750940 10.5029165789 2 0.3877121949 10.5501854985 3 0.4951812998 13.4745686028 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.396700827246249 @@ 4 2 -106.394963726360146 @@ 4 3 -106.287494621456034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1191 % Double Excitation Contribution : 7.8809 % ||T1||/||T2|| : 3.4189 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 | | 0.630487 | | 2 3 | 2 1 | 11 | | -0.234786 | | 3 2 | 1 1 | 5 | | 0.630487 | | 3 2 | 2 1 | 6 | | -0.234786 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.071984 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069760 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064397 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060096 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060096 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071984 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3245 % Double Excitation Contribution : 7.6755 % ||T1||/||T2|| : 3.4682 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 | | 0.631934 | | 2 3 | 2 1 | 11 | | -0.233219 | | 3 2 | 1 1 | 5 | | -0.631940 | | 3 2 | 2 1 | 6 | | 0.233221 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071131 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.069388 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064490 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.060192 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064489 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060191 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071130 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192171 Printed all double excitations greater than 0.055410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5688 % Double Excitation Contribution : 7.4312 % ||T1||/||T2|| : 3.5294 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 | | 0.238230 | | 2 3 | 2 1 | 11 | | 0.630106 | | 3 2 | 1 1 | 5 | | 0.238228 | | 3 2 | 2 1 | 6 | | 0.630100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.064790 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.067962 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.054851 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.072991 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.067963 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.054851 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.072991 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.064791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054521 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= 0.495181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.385975 10.502908 2 0.387712 10.550179 3 0.495181 13.474568 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.287494658617149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1191 % Double Excitation Contribution : 7.8809 % ||T1||/||T2|| : 3.4189 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 | | 0.630487 | | 2 3 | 2 1 | 11 | | -0.234786 | | 3 2 | 1 1 | 5 | | 0.630487 | | 3 2 | 2 1 | 6 | | -0.234786 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.071984 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.069760 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.064397 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.060096 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064397 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060096 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071984 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056146 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3245 % Double Excitation Contribution : 7.6755 % ||T1||/||T2|| : 3.4682 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 | | 0.631934 | | 2 3 | 2 1 | 11 | | -0.233219 | | 3 2 | 1 1 | 5 | | -0.631940 | | 3 2 | 2 1 | 6 | | 0.233221 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.071131 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.069388 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.064490 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.060192 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.064489 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.060191 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.071130 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.069387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.192171 Printed all double excitations greater than 0.055410 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5688 % Double Excitation Contribution : 7.4312 % ||T1||/||T2|| : 3.5294 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 | | 0.238231 | | 2 3 | 2 1 | 11 | | 0.630106 | | 3 2 | 1 1 | 5 | | 0.238228 | | 3 2 | 2 1 | 6 | | 0.630100 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | 773 | 0.064790 | | 3 1 2 1 | 1 3 1 2 | 5 15 | 777 | 0.067962 | | 3 1 2 1 | 2 3 1 2 | 6 15 | 778 | 0.054851 | | 2 1 3 1 | 5 2 1 2 | 14 14 | 772 | 0.072991 | | 4 2 1 2 | 2 3 1 1 | 2 27 | 942 | 0.067963 | | 4 2 1 2 | 1 3 2 1 | 3 27 | 943 | 0.054851 | | 3 2 2 2 | 3 3 1 1 | 7 27 | 947 | 0.072991 | | 3 2 2 2 | 4 3 1 1 | 8 27 | 948 | 0.064791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192425 Printed all double excitations greater than 0.054521 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= 0.387712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386138 10.507350 2 0.387859 10.554189 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= 0.387859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386138 10.507349 2 0.387859 10.554189 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.394816616971426 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4119 % Double Excitation Contribution : 7.5881 % ||T1||/||T2|| : 3.4898 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 | | 0.631474 | | 2 3 | 2 1 | 11 | | -0.235162 | | 3 2 | 1 1 | 5 | | 0.631474 | | 3 2 | 2 1 | 6 | | -0.235162 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070533 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.068855 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062809 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059115 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062809 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059115 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070533 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192262 Printed all double excitations greater than 0.055093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6215 % Double Excitation Contribution : 7.3785 % ||T1||/||T2|| : 3.5430 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 | | 0.632892 | | 2 3 | 2 1 | 11 | | -0.233684 | | 3 2 | 1 1 | 5 | | -0.632893 | | 3 2 | 2 1 | 6 | | 0.233684 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | -0.069639 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | -0.068463 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | -0.062870 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | -0.059191 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062870 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059191 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.069639 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068463 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.192480 Printed all double excitations greater than 0.054327 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.386138 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.386144 10.507509 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -106.396532058532713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4163 % Double Excitation Contribution : 7.5837 % ||T1||/||T2|| : 3.4909 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 | | 0.631484 | | 2 3 | 2 1 | 11 | | -0.235184 | | 3 2 | 1 1 | 5 | | 0.631484 | | 3 2 | 2 1 | 6 | | -0.235184 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | 738 | 0.070509 | | 3 1 2 1 | 5 12 1 1 | 9 12 | 739 | 0.068838 | | 2 1 3 1 | 4 12 1 1 | 13 12 | 743 | 0.062782 | | 2 1 3 1 | 5 12 1 1 | 14 12 | 744 | 0.059099 | | 2 1 3 1 | 1 12 1 2 | 10 24 | 908 | 0.062782 | | 2 1 3 1 | 2 12 1 2 | 11 24 | 909 | 0.059099 | | 4 2 1 2 | 1 1 1 1 | 1 25 | 913 | 0.070509 | | 4 2 1 2 | 2 1 1 1 | 2 25 | 914 | 0.068838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.192267 Printed all double excitations greater than 0.055077 ******************************************************************************* -------------------------- 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= 0.489336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3826697736 10.4129742346 2 0.3871390537 10.5345895316 3 0.4904037716 13.3445654478 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -106.400006147682760 @@ 4 2 -106.395536867614510 @@ 4 3 -106.292272149638961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3429 % Double Excitation Contribution (+/-): 0.7460 % / 1.9111 % ||T1||/||T2|| : 6.0527 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 | | 0.636336 | | 2 3 | 2 1 | 11 | | -0.263209 | | 3 2 | 1 1 | 5 | | 0.636336 | | 3 2 | 2 1 | 6 | | -0.263209 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035627 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034826 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035627 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2080 % Double Excitation Contribution (+/-): 0.7867 % / 2.0052 % ||T1||/||T2|| : 5.9006 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 | | -0.646712 | | 2 3 | 2 1 | 11 | | 0.243017 | | 3 2 | 1 1 | 5 | | 0.646716 | | 3 2 | 2 1 | 6 | | -0.243019 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036872 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035782 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036872 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4555 % Double Excitation Contribution (+/-): 0.7300 % / 1.8145 % ||T1||/||T2|| : 6.1887 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 | | 0.269068 | | 2 3 | 2 1 | 11 | | 0.633305 | | 3 2 | 1 1 | 5 | | 0.269074 | | 3 2 | 2 1 | 6 | | 0.633321 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031913 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032759 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032758 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031903 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= 0.490404 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382678 10.413197 2 0.387147 10.534814 3 0.490411 13.344765 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -106.292264811396009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3429 % Double Excitation Contribution (+/-): 0.7460 % / 1.9111 % ||T1||/||T2|| : 6.0527 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 | | 0.636332 | | 2 3 | 2 1 | 11 | | -0.263219 | | 3 2 | 1 1 | 5 | | 0.636332 | | 3 2 | 2 1 | 6 | | -0.263219 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.035627 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034826 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.035627 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.197325 Printed all double excitations greater than 0.032601 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5348 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2080 % Double Excitation Contribution (+/-): 0.7867 % / 2.0052 % ||T1||/||T2|| : 5.9006 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 | | -0.646712 | | 2 3 | 2 1 | 11 | | 0.243017 | | 3 2 | 1 1 | 5 | | 0.646716 | | 3 2 | 2 1 | 6 | | -0.243019 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036872 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035782 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036872 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.197188 Printed all double excitations greater than 0.033418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4555 % Double Excitation Contribution (+/-): 0.7300 % / 1.8145 % ||T1||/||T2|| : 6.1887 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 | | 0.269080 | | 2 3 | 2 1 | 11 | | 0.633300 | | 3 2 | 1 1 | 5 | | 0.269087 | | 3 2 | 2 1 | 6 | | 0.633316 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 2 | 1 15 | (-) 773 | -0.031913 | | 2 1 3 1 | 5 2 1 2 | 14 14 | (-) 772 | -0.032759 | | 3 2 2 2 | 3 3 1 1 | 7 27 | (-) 947 | -0.032758 | | 3 2 2 2 | 4 3 1 1 | 8 27 | (-) 948 | -0.031912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.197439 Printed all double excitations greater than 0.031903 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= 0.387147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382762 10.415474 2 0.387285 10.538551 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= 0.387285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382763 10.415500 2 0.387286 10.538578 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -106.395390298959413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4603 % Double Excitation Contribution (+/-): 0.7027 % / 1.8370 % ||T1||/||T2|| : 6.1948 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 | | 0.636574 | | 2 3 | 2 1 | 11 | | -0.263630 | | 3 2 | 1 1 | 5 | | 0.636573 | | 3 2 | 2 1 | 6 | | -0.263630 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034877 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034352 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034877 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197444 Printed all double excitations greater than 0.031873 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.5386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3305 % Double Excitation Contribution (+/-): 0.7409 % / 1.9286 % ||T1||/||T2|| : 6.0382 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 | | -0.647120 | | 2 3 | 2 1 | 11 | | 0.243132 | | 3 2 | 1 1 | 5 | | 0.647121 | | 3 2 | 2 1 | 6 | | -0.243132 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.036126 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.035304 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | 0.036126 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | 0.035304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.197312 Printed all double excitations greater than 0.032677 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382779 10.415934 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 -106.399897369432495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4649 % Double Excitation Contribution (+/-): 0.7011 % / 1.8340 % ||T1||/||T2|| : 6.2005 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 | | 0.636591 | | 2 3 | 2 1 | 11 | | -0.263642 | | 3 2 | 1 1 | 5 | | 0.636591 | | 3 2 | 2 1 | 6 | | -0.263642 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 4 12 1 1 | 8 12 | (-) 738 | -0.034848 | | 3 1 2 1 | 5 12 1 1 | 9 12 | (-) 739 | -0.034331 | | 4 2 1 2 | 1 1 1 1 | 1 25 | (-) 913 | -0.034848 | | 4 2 1 2 | 2 1 1 1 | 2 25 | (-) 914 | -0.034331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.197449 Printed all double excitations greater than 0.031844 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.5784446342 Total MP2 energy: -106.7784535350 Total CC2 energy: -106.7824268611 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1741341 | 4.73843 | 38218.020 | 91.88 | | ^1A1 | 2 | 0.2650686 | 7.21288 | 58175.839 | 92.41 | | ^1A1 | 3 | 0.3258631 | 8.86719 | 71518.687 | 91.42 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1742159 | 4.74065 | 38235.960 | 97.17 | | ^3A1 | 2 | 0.2624833 | 7.14253 | 57608.417 | 97.10 | | ^3A1 | 3 | 0.3248571 | 8.83981 | 71297.893 | 96.69 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2517274 | 6.84985 | 55247.780 | 91.81 | | ^1B1 | 2 | 0.2835464 | 7.71569 | 62231.237 | 92.77 | | ^1B1 | 3 | 0.3644598 | 9.91746 | 79989.684 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2506994 | 6.82188 | 55022.157 | 96.96 | | ^3B1 | 2 | 0.2819599 | 7.67252 | 61883.048 | 97.58 | | ^3B1 | 3 | 0.3614179 | 9.83468 | 79322.063 | 97.29 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2517274 | 6.84985 | 55247.780 | 91.81 | | ^1B2 | 2 | 0.2835464 | 7.71569 | 62231.237 | 92.77 | | ^1B2 | 3 | 0.3644598 | 9.91746 | 79989.684 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2506994 | 6.82188 | 55022.157 | 96.96 | | ^3B2 | 2 | 0.2819599 | 7.67252 | 61883.048 | 97.58 | | ^3B2 | 3 | 0.3614179 | 9.83468 | 79322.063 | 97.29 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3582034 | 9.74721 | 78616.560 | 92.79 | | ^1A2 | 2 | 0.3596685 | 9.78708 | 78938.105 | 93.00 | | ^1A2 | 3 | 0.4727054 | 12.86297 | 103746.851 | 93.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3559543 | 9.68601 | 78122.939 | 97.44 | | ^3A2 | 2 | 0.3592359 | 9.77531 | 78843.168 | 97.31 | | ^3A2 | 3 | 0.4678669 | 12.73131 | 102684.908 | 97.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.6082927478 2 ^1A1 -106.5173582310 3 ^1A1 -106.4565637447 1 ^3A1 -106.6082110062 2 ^3A1 -106.5199435970 3 ^3A1 -106.4575697567 1 ^1B1 -106.5306994520 2 ^1B1 -106.4988804811 3 ^1B1 -106.4179670385 1 ^3B1 -106.5317274652 2 ^3B1 -106.5004669444 3 ^3B1 -106.4210089454 1 ^1B2 -106.5306994520 2 ^1B2 -106.4988804811 3 ^1B2 -106.4179670385 1 ^3B2 -106.5317274652 2 ^3B2 -106.5004669444 3 ^3B2 -106.4210089454 1 ^1A2 -106.4242234531 2 ^1A2 -106.4227583869 3 ^1A2 -106.3097214207 1 ^3A2 -106.4264725568 2 ^3A2 -106.4231909518 3 ^3A2 -106.3145599907 Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7824268611 Total CCSD energy: -106.7791407984 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2129279 | 5.79406 | 46732.266 | 95.30 | | ^1A1 | 2 | 0.3058085 | 8.32147 | 67117.210 | 95.52 | | ^1A1 | 3 | 0.3719556 | 10.12143 | 81634.827 | 95.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2074369 | 5.64465 | 45527.141 | 98.38 | | ^3A1 | 2 | 0.2989403 | 8.13458 | 65609.816 | 98.42 | | ^3A1 | 3 | 0.3686377 | 10.03114 | 80906.619 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2903304 | 7.90029 | 63720.158 | 95.37 | | ^1B1 | 2 | 0.3094046 | 8.41933 | 67906.455 | 95.34 | | ^1B1 | 3 | 0.3968523 | 10.79890 | 87099.013 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2877871 | 7.83108 | 63161.959 | 98.42 | | ^3B1 | 2 | 0.3047830 | 8.29357 | 66892.141 | 98.56 | | ^3B1 | 3 | 0.3931126 | 10.69714 | 86278.247 | 98.42 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2903304 | 7.90029 | 63720.158 | 95.37 | | ^1B2 | 2 | 0.3094046 | 8.41933 | 67906.455 | 95.34 | | ^1B2 | 3 | 0.3968523 | 10.79890 | 87099.013 | 95.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2877871 | 7.83108 | 63161.959 | 98.42 | | ^3B2 | 2 | 0.3047830 | 8.29357 | 66892.141 | 98.56 | | ^3B2 | 3 | 0.3931126 | 10.69714 | 86278.247 | 98.42 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3856745 | 10.49474 | 84645.778 | 95.45 | | ^1A2 | 2 | 0.3872538 | 10.53771 | 84992.394 | 95.69 | | ^1A2 | 3 | 0.4947894 | 13.46391 | 108593.725 | 95.48 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3815190 | 10.38166 | 83733.737 | 98.62 | | ^3A2 | 2 | 0.3865793 | 10.51936 | 84844.339 | 98.54 | | ^3A2 | 3 | 0.4893363 | 13.31552 | 107396.908 | 98.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5662129233 2 ^1A1 -106.4733322861 3 ^1A1 -106.4071851534 1 ^3A1 -106.5717038792 2 ^3A1 -106.4802004781 3 ^3A1 -106.4105031135 1 ^1B1 -106.4888103946 2 ^1B1 -106.4697362213 3 ^1B1 -106.3822884907 1 ^3B1 -106.4913537371 2 ^3B1 -106.4743577751 3 ^3B1 -106.3860281774 1 ^1B2 -106.4888103946 2 ^1B2 -106.4697362213 3 ^1B2 -106.3822884907 1 ^3B2 -106.4913537371 2 ^3B2 -106.4743577751 3 ^3B2 -106.3860281774 1 ^1A2 -106.3934662547 2 ^1A2 -106.3918869528 3 ^1A2 -106.2843513778 1 ^3A2 -106.3976218186 2 ^3A2 -106.3925615404 3 ^3A2 -106.2898044759 Total SCF energy: -106.5784446342 Total RSTAR energy: -106.7791407984 Total CC3 energy: -106.7826759213 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2100147 | 5.71479 | 46092.902 | 91.18 | | ^1A1 | 2 | 0.3042159 | 8.27813 | 66767.661 | 91.82 | | ^1A1 | 3 | 0.3687232 | 10.03347 | 80925.384 | 90.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2069975 | 5.63269 | 45430.691 | 96.89 | | ^3A1 | 2 | 0.2992998 | 8.14436 | 65688.707 | 96.92 | | ^3A1 | 3 | 0.3665463 | 9.97423 | 80447.619 | 96.54 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2890203 | 7.86464 | 63432.618 | 91.50 | | ^1B1 | 2 | 0.3094210 | 8.41977 | 67910.070 | 92.15 | | ^1B1 | 3 | 0.3956078 | 10.76503 | 86825.866 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2870427 | 7.81083 | 62998.586 | 96.94 | | ^3B1 | 2 | 0.3062501 | 8.33349 | 67214.127 | 97.41 | | ^3B1 | 3 | 0.3922156 | 10.67273 | 86081.379 | 96.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2890203 | 7.86464 | 63432.618 | 91.50 | | ^1B2 | 2 | 0.3094210 | 8.41977 | 67910.070 | 92.15 | | ^1B2 | 3 | 0.3956078 | 10.76503 | 86825.866 | 91.70 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2870427 | 7.81083 | 62998.586 | 96.94 | | ^3B2 | 2 | 0.3062501 | 8.33349 | 67214.127 | 97.41 | | ^3B2 | 3 | 0.3922156 | 10.67273 | 86081.379 | 96.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3861439 | 10.50751 | 84748.781 | 92.42 | | ^1A2 | 2 | 0.3878593 | 10.55419 | 85125.277 | 92.62 | | ^1A2 | 3 | 0.4951813 | 13.47457 | 108679.724 | 92.57 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3827786 | 10.41593 | 84010.181 | 97.46 | | ^3A2 | 2 | 0.3872856 | 10.53858 | 84999.368 | 97.33 | | ^3A2 | 3 | 0.4904111 | 13.34477 | 107632.797 | 97.46 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.5726612051 2 ^1A1 -106.4784600695 3 ^1A1 -106.4139527393 1 ^3A1 -106.5756784583 2 ^3A1 -106.4833761479 3 ^3A1 -106.4161295948 1 ^1B1 -106.4936556458 2 ^1B1 -106.4732548741 3 ^1B1 -106.3870681656 1 ^3B1 -106.4956332386 2 ^3B1 -106.4764258204 3 ^3B1 -106.3904602978 1 ^1B2 -106.4936556458 2 ^1B2 -106.4732548741 3 ^1B2 -106.3870681656 1 ^3B2 -106.4956332386 2 ^3B2 -106.4764258204 3 ^3B2 -106.3904602978 1 ^1A2 -106.3965320585 2 ^1A2 -106.3948166170 3 ^1A2 -106.2874946586 1 ^3A2 -106.3998973694 2 ^3A2 -106.3953902990 3 ^3A2 -106.2922648114 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 626.461 104.459 Date and time (Linux) : Wed Oct 9 16:46:20 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 27 seconds Total wall time used in DALTON: 1 minute 45 seconds Date and time (Linux) : Wed Oct 9 16:46:20 2019 Host name : nazare064.cluster