************************************************************************ *************** 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 16:24:49 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-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-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 2.700 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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-pVTZ" 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 0.99058294 Isotope 1 5 : 0.00000000 0.00000000 -1.70941706 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 14.0000 94 70 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7094170638 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9905829362 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 14.228987 0.000000 1.000000 0.000000 IC 14.228987 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 35517.57 MHz ( 1.184739 cm-1) @ Nuclear repulsion energy : 16.666666666667 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B s 4 5 B pz 7 6 B pz 10 7 B pz 13 8 B dxx 14 9 B dyy 17 10 B dzz 19 11 B dxx 20 12 B dyy 23 13 B dzz 25 14 B fxxz 28 15 B fyyz 33 16 B fzzz 35 17 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 B px 5 34 B px 8 35 B px 11 36 B dxz 16 37 B dxz 22 38 B fxxx 26 39 B fxyy 29 40 B fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 B py 6 50 B py 9 51 B py 12 52 B dyz 18 53 B dyz 24 54 B fxxy 27 55 B fyyy 32 56 B fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 B dxy 15 66 B dxy 21 67 B fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.36816111 0.93577213 3.12139985 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 0.55 seconds Total CPU time used in HERMIT: 0.58 seconds Total wall time used in HERMIT: 0.14 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 -26.383992 -7.699447 -1.693588 -0.800667 -0.409118 -0.198288 Huckel EWMO eigenvalues for symmetry : 2 -0.757554 -0.282346 Huckel EWMO eigenvalues for symmetry : 3 -0.757554 -0.282346 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:24:49 2019 Host name : nazare020.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.19 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.997718624 1.57D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.993718 @ MULPOP B 0.55; F -0.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.119021845 4.64D-01 -1.21D-01 5 1 1 0 Virial theorem: -V/T = 2.007501 @ MULPOP B 0.24; F -0.24; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -124.130370322 1.98D-01 -1.13D-02 5 1 1 0 Virial theorem: -V/T = 2.000515 @ MULPOP B 0.29; F -0.29; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.132783609 5.40D-02 -2.41D-03 5 1 1 0 Virial theorem: -V/T = 2.003093 @ MULPOP B 0.26; F -0.26; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.133170932 1.78D-02 -3.87D-04 5 1 1 0 Virial theorem: -V/T = 2.002758 @ MULPOP B 0.27; F -0.27; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.133230226 3.52D-03 -5.93D-05 5 1 1 0 Virial theorem: -V/T = 2.002756 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 7 -124.133232002 3.97D-04 -1.78D-06 5 1 1 0 Virial theorem: -V/T = 2.002776 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 8 -124.133232032 6.34D-05 -2.96D-08 5 1 1 0 Virial theorem: -V/T = 2.002773 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 9 -124.133232033 6.44D-06 -4.81D-10 5 1 1 0 Virial theorem: -V/T = 2.002774 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 10 -124.133232033 1.09D-06 -3.72D-12 5 1 1 0 Virial theorem: -V/T = 2.002774 @ MULPOP B 0.27; F -0.27; ----------------------------------------------------------------------------- @ 11 -124.133232033 2.99D-07 -2.84D-14 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.133232032515 2.99D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.33616506 -7.74740846 -1.61842364 -0.78328004 -0.42606009 0.16932893 0.20713476 0.45870483 0.53482263 0.68513480 0.77930782 1.01941970 1.13594641 1.73709261 1.79162677 1.98566226 2.01408124 2.47202035 2.57788253 2.72427875 3.14005368 3.64783054 4.38340717 5.25493965 6.17001152 2 B1 -0.68487323 0.06743405 0.29842204 0.63649857 1.00385011 1.16441573 1.85188331 1.89512106 2.13295164 2.43148840 3.12587184 4.13700647 7.36062018 7.53602547 9.08745870 9.29910179 3 B2 -0.68487323 0.06743405 0.29842204 0.63649857 1.00385011 1.16441573 1.85188331 1.89512106 2.13295164 2.43148840 3.12587184 4.13700647 7.36062018 7.53602547 9.08745870 9.29910179 4 A2 0.53482263 1.79162677 2.01408124 2.47202035 7.40926958 8.88954701 E(LUMO) : 0.06743405 au (symmetry 2) - E(HOMO) : -0.42606009 au (symmetry 1) ------------------------------------------ gap : 0.49349414 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.359 0.071 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.133232032515 @ Nuclear repulsion: 16.666666666667 @ Electronic energy: -140.799898699182 @ Final gradient norm: 0.000000299045 Date and time (Linux) : Wed Oct 9 16:24:49 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0004 0.9981 -0.0155 0.0180 -0.0057 0.0005 0.0074 2 B :s 0.0013 -0.0069 0.1259 -0.4272 -0.8278 -0.0025 -0.3870 3 B :s 0.0000 0.0029 -0.0033 -0.0110 0.0029 0.5139 -0.9746 4 B :s -0.0005 -0.0020 -0.0314 0.1561 -0.1218 -2.5205 4.0415 5 B :pz -0.0007 0.0112 0.1557 -0.3315 0.5128 -0.5056 -0.0725 6 B :pz 0.0026 -0.0088 -0.0480 0.0949 -0.0413 0.5914 0.5848 7 B :pz 0.0005 -0.0035 -0.0496 0.1342 -0.0967 -0.9653 -0.7670 8 B :dxx 0.0000 0.0003 -0.0057 0.0073 -0.0064 0.0647 -0.1398 9 B :dyy 0.0000 0.0003 -0.0057 0.0073 -0.0064 0.0647 -0.1398 10 B :dzz 0.0001 0.0012 0.0129 -0.0237 0.0144 0.0758 -0.1113 11 B :dxx 0.0000 0.0014 -0.0069 0.0009 -0.0010 0.3828 -0.7362 12 B :dyy 0.0000 0.0014 -0.0069 0.0009 -0.0010 0.3828 -0.7362 13 B :dzz 0.0007 0.0010 0.0044 -0.0112 0.0191 0.3823 -0.7489 14 B :fxxz -0.0002 0.0000 -0.0010 0.0002 -0.0014 -0.0454 -0.0433 15 B :fyyz -0.0002 0.0000 -0.0010 0.0002 -0.0014 -0.0454 -0.0433 16 B :fzzz -0.0001 0.0002 0.0046 -0.0072 0.0010 -0.0460 -0.0339 17 F :s 0.9948 0.0005 -0.0063 0.0020 0.0023 0.0145 0.0016 18 F :s -0.0180 0.0028 0.9344 0.2078 0.0823 0.2726 0.0605 19 F :s 0.0066 -0.0008 0.0038 -0.0020 -0.0008 -0.0982 -0.0258 20 F :s -0.0021 0.0013 -0.0374 0.1116 0.0217 0.8307 0.2449 21 F :pz -0.0018 -0.0019 -0.0658 0.8249 -0.2801 -0.0523 -0.1499 22 F :pz 0.0006 0.0021 -0.0112 -0.0041 0.0016 -0.0671 0.0767 23 F :pz 0.0017 -0.0002 0.0168 -0.0332 -0.0166 0.0086 -0.0563 24 F :dxx 0.0014 -0.0002 0.0007 0.0012 -0.0004 -0.0101 -0.0029 25 F :dyy 0.0014 -0.0002 0.0007 0.0012 -0.0004 -0.0101 -0.0029 26 F :dzz 0.0014 -0.0000 0.0021 -0.0033 0.0005 -0.0101 -0.0014 27 F :dxx 0.0028 -0.0003 0.0028 0.0002 -0.0017 -0.0781 -0.0151 28 F :dyy 0.0028 -0.0003 0.0028 0.0002 -0.0017 -0.0781 -0.0151 29 F :dzz 0.0027 -0.0007 0.0084 -0.0147 0.0017 -0.0653 -0.0311 Orbital 8 9 10 11 12 13 14 1 B :s 0.0402 -0.0000 -0.2817 0.4139 0.0858 0.0129 0.0707 2 B :s -0.0933 -0.0000 -1.4440 2.5417 0.1081 0.0779 0.4302 3 B :s -0.2791 0.0000 -0.3379 -1.5780 0.3771 0.2225 1.5347 4 B :s 1.1536 -0.0000 1.2631 3.3420 -1.3797 0.1759 -1.8660 5 B :pz -0.4739 -0.0000 -0.6037 0.1218 0.5061 3.4174 -3.6664 6 B :pz -1.0102 0.0000 -1.5322 -1.2939 -1.1183 -4.5568 8.2845 7 B :pz 1.1783 0.0000 0.3582 -0.1233 -0.5332 -0.0943 1.1768 8 B :dxx -0.0433 -0.0246 -0.0570 -0.2154 0.0078 0.0087 0.1857 9 B :dyy -0.0433 0.0246 -0.0570 -0.2154 0.0078 0.0087 0.1857 10 B :dzz -0.0131 -0.0000 -0.0560 -0.2371 0.1418 0.0502 0.2616 11 B :dxx -0.3845 0.5117 0.1132 -1.2777 0.4919 0.0585 0.5507 12 B :dyy -0.3845 -0.5117 0.1132 -1.2777 0.4919 0.0585 0.5507 13 B :dzz 0.2672 0.0000 -1.1201 -1.8810 -0.2991 0.2397 2.0273 14 B :fxxz 0.0531 0.0088 0.0450 0.0581 0.0965 0.3336 -0.2141 15 B :fyyz 0.0531 -0.0088 0.0450 0.0581 0.0965 0.3336 -0.2141 16 B :fzzz 0.1125 -0.0000 -0.0189 0.0088 0.1208 0.3478 -0.3376 17 F :s 0.0167 0.0000 -0.0684 -0.0451 0.0267 0.0151 0.3099 18 F :s 0.1761 0.0000 0.1187 -0.0814 0.0609 0.2824 1.3293 19 F :s 0.1036 0.0000 0.1026 -0.0591 -0.1597 0.6758 0.9433 20 F :s -1.1249 -0.0000 1.8035 1.8724 1.2768 -3.5951 -9.7567 21 F :pz -0.4796 -0.0000 -0.1483 0.0757 -0.2913 0.2411 -0.0288 22 F :pz 0.0846 0.0000 0.2122 -0.0311 -1.1133 -0.1231 -0.4597 23 F :pz 0.1022 0.0000 -1.5280 -0.7218 1.4544 0.3352 3.0716 24 F :dxx 0.0087 0.0019 0.0216 -0.0010 -0.0206 0.0581 0.0486 25 F :dyy 0.0087 -0.0019 0.0216 -0.0010 -0.0206 0.0581 0.0486 26 F :dzz 0.0074 0.0000 0.0065 -0.0021 -0.0104 0.0638 0.0645 27 F :dxx 0.0915 0.0086 0.0453 -0.0741 -0.1106 0.4747 0.7542 28 F :dyy 0.0915 -0.0086 0.0453 -0.0741 -0.1106 0.4747 0.7542 29 F :dzz 0.0441 0.0000 0.0820 -0.0096 -0.1188 0.5553 0.7932 30 F :fxxz -0.0041 -0.0003 -0.0138 0.0070 0.0727 0.0151 0.0107 31 F :fyyz -0.0041 0.0003 -0.0138 0.0070 0.0727 0.0151 0.0107 32 F :fzzz -0.0042 -0.0000 -0.0163 0.0013 0.0754 0.0110 0.0196 Orbital 15 8 B :dxx -0.0708 9 B :dyy 0.0708 11 B :dxx 0.0752 12 B :dyy -0.0752 14 B :fxxz -0.4190 15 B :fyyz 0.4190 27 F :dxx -0.1916 28 F :dyy 0.1916 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.1784 -0.7601 -0.2563 -0.1408 -0.1148 -4.6532 0.1797 2 B :px 0.0373 0.2978 -1.8080 0.0464 -0.0448 7.0860 0.0186 3 B :px 0.0299 -0.5184 1.3868 -0.0819 -0.3873 0.6575 -0.0449 4 B :dxz -0.0237 0.0007 -0.0164 0.0542 -0.0621 -0.0230 -0.7649 5 B :dxz -0.0271 0.0068 0.0348 -1.2152 -0.6430 0.1768 0.5431 6 B :fxxx -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700 7 B :fxyy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700 8 B :fxzz -0.0120 -0.0201 0.1213 -0.0233 -0.0852 -0.5089 -0.2979 9 F :px -0.9263 0.2845 0.0604 0.2769 -0.2196 -0.0187 0.3125 10 F :px -0.0065 -0.0573 0.0264 0.1403 -1.3429 0.0837 0.0245 11 F :px -0.0166 0.1228 -0.0106 0.2744 1.9652 -0.2866 -0.3724 12 F :dxz 0.0029 0.0021 0.0031 0.0107 0.0126 -0.0012 0.0113 13 F :dxz 0.0168 0.0066 0.0205 -0.0164 0.0244 -0.0091 0.3658 14 F :fxxx 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016 15 F :fxyy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016 16 F :fxzz -0.0017 0.0043 -0.0040 -0.0095 0.0930 -0.0049 0.0006 Orbital 8 9 10 11 1 B :px 0.0000 0.2608 0.3302 -0.2530 2 B :px -0.0000 -0.1116 -5.5328 0.1607 3 B :px 0.0000 -0.2045 0.6086 0.2188 4 B :dxz 0.0000 0.8319 0.0134 0.4442 5 B :dxz -0.0000 -0.7347 -0.1417 0.4635 6 B :fxxx -0.2041 0.0931 0.8716 -0.0454 7 B :fxyy 0.6123 0.0931 0.8716 -0.0454 8 B :fxzz 0.0000 -0.5620 0.7331 0.6203 9 F :px 0.0000 -0.0439 -0.0364 -0.4920 10 F :px -0.0000 0.2636 -0.0059 0.7321 11 F :px 0.0000 0.4692 0.2344 -0.7655 12 F :dxz -0.0000 0.0196 -0.0039 -0.0000 13 F :dxz 0.0000 0.0255 -0.0547 1.2100 14 F :fxxx -0.0011 -0.0233 0.0001 -0.0563 15 F :fxyy 0.0032 -0.0233 0.0001 -0.0563 16 F :fxzz -0.0000 -0.0026 -0.0022 -0.0450 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.1784 -0.7601 -0.2563 -0.1408 -0.1148 -4.6532 0.1797 2 B :py 0.0373 0.2978 -1.8080 0.0464 -0.0448 7.0860 0.0186 3 B :py 0.0299 -0.5184 1.3868 -0.0819 -0.3873 0.6575 -0.0449 4 B :dyz -0.0237 0.0007 -0.0164 0.0542 -0.0621 -0.0230 -0.7649 5 B :dyz -0.0271 0.0068 0.0348 -1.2152 -0.6430 0.1768 0.5431 6 B :fxxy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700 7 B :fyyy -0.0001 -0.0230 0.1159 -0.0067 0.0001 -0.4868 0.0700 8 B :fyzz -0.0120 -0.0201 0.1213 -0.0233 -0.0852 -0.5089 -0.2979 9 F :py -0.9263 0.2845 0.0604 0.2769 -0.2196 -0.0187 0.3125 10 F :py -0.0065 -0.0573 0.0264 0.1403 -1.3429 0.0837 0.0245 11 F :py -0.0166 0.1228 -0.0106 0.2744 1.9652 -0.2866 -0.3724 12 F :dyz 0.0029 0.0021 0.0031 0.0107 0.0126 -0.0012 0.0113 13 F :dyz 0.0168 0.0066 0.0205 -0.0164 0.0244 -0.0091 0.3658 14 F :fxxy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016 15 F :fyyy 0.0004 0.0044 -0.0014 -0.0105 0.0912 -0.0057 0.0016 16 F :fyzz -0.0017 0.0043 -0.0040 -0.0095 0.0930 -0.0049 0.0006 Orbital 8 9 10 11 1 B :py 0.0000 0.2608 0.3302 -0.2530 2 B :py -0.0000 -0.1116 -5.5328 0.1607 3 B :py 0.0000 -0.2045 0.6086 0.2188 4 B :dyz 0.0000 0.8319 0.0134 0.4442 5 B :dyz -0.0000 -0.7347 -0.1417 0.4635 6 B :fxxy 0.6123 0.0931 0.8716 -0.0454 7 B :fyyy -0.2041 0.0931 0.8716 -0.0454 8 B :fyzz 0.0000 -0.5620 0.7331 0.6203 9 F :py 0.0000 -0.0439 -0.0364 -0.4920 10 F :py -0.0000 0.2636 -0.0059 0.7321 11 F :py 0.0000 0.4692 0.2344 -0.7655 12 F :dyz -0.0000 0.0196 -0.0039 -0.0000 13 F :dyz 0.0000 0.0255 -0.0547 1.2100 14 F :fxxy 0.0032 -0.0233 0.0001 -0.0563 15 F :fyyy -0.0011 -0.0233 0.0001 -0.0563 16 F :fyzz 0.0000 -0.0026 -0.0022 -0.0450 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy 0.0491 -0.1417 1.1887 -0.0088 0.0348 -0.0020 2 B :dxy -1.0235 0.1504 -0.6080 -0.1308 0.0118 -0.0550 3 B :fxyz -0.0176 -0.8381 -0.1070 -0.5781 0.1148 -0.0927 4 F :dxy -0.0038 0.0029 -0.0011 -0.0063 -0.0579 -1.1632 5 F :dxy -0.0172 -0.3832 -0.0265 0.9634 -0.0000 0.6099 6 F :fxyz 0.0006 0.0086 -0.0075 0.0058 1.0045 -0.0608 Total CPU time used in SIRIUS : 0.41 seconds Total wall time used in SIRIUS : 0.08 seconds Date and time (Linux) : Wed Oct 9 16:24:49 2019 Host name : nazare020.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 -26.3362 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7474 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 : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster MP2 energy : -124.4636602930331151 Iter. 1: Coupled cluster CC2 energy : -124.4632988203631498 Iter. 2: Coupled cluster CC2 energy : -124.4685466815207775 Iter. 3: Coupled cluster CC2 energy : -124.4709157200143039 Iter. 4: Coupled cluster CC2 energy : -124.4709146703639675 Iter. 5: Coupled cluster CC2 energy : -124.4709176521327265 Iter. 6: Coupled cluster CC2 energy : -124.4709415662587304 Iter. 7: Coupled cluster CC2 energy : -124.4709437654096433 Iter. 8: Coupled cluster CC2 energy : -124.4709425184665434 Iter. 9: Coupled cluster CC2 energy : -124.4709424822741965 Iter. 10: Coupled cluster CC2 energy : -124.4709425205763011 Iter. 11: Coupled cluster CC2 energy : -124.4709425095016258 Iter. 12: Coupled cluster CC2 energy : -124.4709425127869764 CC2 energy converged to within 0.10D-07 is -124.470942512787 Final 2-norm of the CC vector function: 1.40984659D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1332320325 Total MP2 energy: -124.4636602930 Total CC2 energy: -124.4709425128 +--------------------------------------------+ ! 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: 13665 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533451317 9.6150101378 2 0.3560194998 9.6877833950 3 0.3945809401 10.7370935634 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.117597381071420 @@ 1 2 -124.114923012999355 @@ 1 3 -124.076361572672226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6150 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9812 % Double Excitation Contribution : 5.0188 % ||T1||/||T2|| : 4.3503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.747887 | | 2 2 | 1 1 | 82 | | 0.388801 | | 3 3 | 1 1 | 97 | | 0.388912 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.052114 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.087266 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.052128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9353 Printed all single excitations greater than 0.194917 Printed all double excitations greater than 0.044805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3767 % Double Excitation Contribution : 6.6233 % ||T1||/||T2|| : 3.7548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.653728 | | 3 3 | 1 1 | 97 | | -0.653766 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.086389 | | 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.052280 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.086396 | | 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.052282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9355 Printed all single excitations greater than 0.193263 Printed all double excitations greater than 0.051472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9535 % Double Excitation Contribution : 7.0465 % ||T1||/||T2|| : 3.6320 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | -0.409628 | | 1 1 | 2 3 | 56 | | -0.394674 | | 2 2 | 1 1 | 82 | | 0.519854 | | 3 3 | 1 1 | 97 | | 0.519824 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.072802 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.121900 | | 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.072795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9431 Printed all single excitations greater than 0.192825 Printed all double excitations greater than 0.053090 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 55 Start vector guessed from diagonal ... selected element no. 56 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3083281280 8.3900351533 2 0.3382454783 9.2041276682 3 0.3485056872 9.4833221543 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.162614384804584 @@ 1 2 -124.132697034453116 @@ 1 3 -124.122436825568471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3619 % Double Excitation Contribution (+/-): 0.1892 % / 0.4488 % ||T1||/||T2|| : 12.4789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.901508 | | 1 1 | 3 3 | 57 | | 0.383164 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022057 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.020309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.015976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.2041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7350 % Double Excitation Contribution (+/-): 1.1332 % / 1.1318 % ||T1||/||T2|| : 6.5689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.658268 | | 3 3 | 1 1 | 97 | | 0.658199 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.063867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9331 Printed all single excitations greater than 0.197722 Printed all double excitations greater than 0.030100 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5203 % Double Excitation Contribution (+/-): 0.6998 % / 1.7800 % ||T1||/||T2|| : 6.2711 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.666431 | | 3 3 | 1 1 | 97 | | -0.666364 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.072701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031494 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2281589619 6.2085211720 2 0.4486301914 12.2078485051 3 0.4748578273 12.9215387827 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.242783550931222 @@ 2 2 -124.022312321434669 @@ 2 3 -123.996084685527237 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8810 % Double Excitation Contribution : 3.1190 % ||T1||/||T2|| : 5.5733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.939678 | | 2 1 | 2 3 | 32 | | 0.234634 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.040629 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048239 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.057116 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045250 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.036625 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1224 % Double Excitation Contribution : 3.8776 % ||T1||/||T2|| : 4.9788 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 | 16 | | -0.251885 | | 2 1 | 1 3 | 31 | | -0.275119 | | 2 1 | 2 3 | 32 | | 0.892249 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050908 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.106991 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.044936 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.042107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3716 % Double Excitation Contribution : 6.6284 % ||T1||/||T2|| : 3.7532 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 | 46 | | -0.305478 | | 2 1 | 1 2 | 16 | | 0.835543 | | 2 1 | 2 2 | 17 | | 0.213094 | | 2 1 | 2 3 | 32 | | 0.282071 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086730 | | 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.070122 | | 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.080627 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.056285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193258 Printed all double excitations greater than 0.051491 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172090488 3.1894204604 2 0.4297424930 11.6938880874 3 0.4479229367 12.1886031279 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.353733463962854 @@ 2 2 -124.041200019824245 @@ 2 3 -124.023019576055333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6708 % Double Excitation Contribution (+/-): 0.0758 % / 0.2534 % ||T1||/||T2|| : 17.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925295 | | 2 1 | 2 3 | 32 | | 0.365227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.011570 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7997 % Double Excitation Contribution (+/-): 0.3623 % / 0.8380 % ||T1||/||T2|| : 9.0727 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 | 16 | | 0.554864 | | 2 1 | 1 3 | 31 | | -0.300919 | | 2 1 | 2 3 | 32 | | 0.737940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.029787 | | 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.023169 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.027865 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.030738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2201 % Double Excitation Contribution (+/-): 0.4764 % / 1.3035 % ||T1||/||T2|| : 7.4286 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 | 16 | | 0.724311 | | 2 1 | 2 2 | 17 | | 0.252661 | | 2 1 | 1 3 | 31 | | 0.208684 | | 2 1 | 2 3 | 32 | | -0.567010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.031678 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.029434 | | 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.031482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026682 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2281589619 6.2085211720 2 0.4486301914 12.2078485051 3 0.4748578273 12.9215387827 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.242783550931222 @@ 3 2 -124.022312321434654 @@ 3 3 -123.996084685527222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8810 % Double Excitation Contribution : 3.1190 % ||T1||/||T2|| : 5.5733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.939678 | | 3 1 | 2 3 | 32 | | 0.234634 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.048239 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.057116 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045250 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.040629 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.036625 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.045250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.196856 Printed all double excitations greater than 0.035321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1224 % Double Excitation Contribution : 3.8776 % ||T1||/||T2|| : 4.9788 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 | 16 | | -0.251885 | | 3 1 | 1 3 | 31 | | -0.275119 | | 3 1 | 2 3 | 32 | | 0.892249 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.050908 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.106991 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.044936 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.042107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.196084 Printed all double excitations greater than 0.039383 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3716 % Double Excitation Contribution : 6.6284 % ||T1||/||T2|| : 3.7532 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 | 52 | | -0.305478 | | 3 1 | 1 2 | 16 | | 0.835543 | | 3 1 | 2 2 | 17 | | 0.213094 | | 3 1 | 2 3 | 32 | | 0.282071 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.080627 | | 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086730 | | 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.070122 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.056285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.193258 Printed all double excitations greater than 0.051491 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 32 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1172090488 3.1894204604 2 0.4297424930 11.6938880874 3 0.4479229367 12.1886031279 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.353733463962854 @@ 3 2 -124.041200019824245 @@ 3 3 -124.023019576055319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6708 % Double Excitation Contribution (+/-): 0.0758 % / 0.2534 % ||T1||/||T2|| : 17.4006 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925295 | | 3 1 | 2 3 | 32 | | 0.365227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.011570 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.012155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199671 Printed all double excitations greater than 0.011475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6939 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7997 % Double Excitation Contribution (+/-): 0.3623 % / 0.8380 % ||T1||/||T2|| : 9.0727 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 | 16 | | 0.554864 | | 3 1 | 1 3 | 31 | | -0.300919 | | 3 1 | 2 3 | 32 | | 0.737940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.030738 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.029787 | | 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.023169 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.027865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198796 Printed all double excitations greater than 0.021912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2201 % Double Excitation Contribution (+/-): 0.4764 % / 1.3035 % ||T1||/||T2|| : 7.4286 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 | 16 | | 0.724311 | | 3 1 | 2 2 | 17 | | 0.252661 | | 3 1 | 1 3 | 31 | | 0.208684 | | 3 1 | 2 3 | 32 | | -0.567010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.031482 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.031678 | | 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.029434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198212 Printed all double excitations greater than 0.026682 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3560197540 9.6877903136 2 0.3567060461 9.7064652712 3 0.6225034090 16.9391794335 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.114922758745493 @@ 4 2 -124.114236466660316 @@ 4 3 -123.848439103816432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9091 % Double Excitation Contribution : 8.0909 % ||T1||/||T2|| : 3.3704 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 | 34 | | 0.648589 | | 3 2 | 1 1 | 19 | | 0.648589 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.089366 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082058 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.089366 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.082058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.191738 Printed all double excitations greater than 0.056889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5241 % Double Excitation Contribution : 7.4759 % ||T1||/||T2|| : 3.5180 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 | 34 | | -0.650677 | | 3 2 | 1 1 | 19 | | 0.650677 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.078838 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.078838 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.078838 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.078838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9336 Printed all single excitations greater than 0.192379 Printed all double excitations greater than 0.054684 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7201 % Double Excitation Contribution : 8.2799 % ||T1||/||T2|| : 3.3283 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 | 35 | | -0.642835 | | 3 2 | 2 1 | 20 | | -0.642835 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | 0.079281 | | 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | 0.087103 | | 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | 0.087103 | | 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.079281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9242 Printed all single excitations greater than 0.191541 Printed all double excitations greater than 0.057550 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3485052795 9.4833110607 2 0.3560933288 9.6897923854 3 0.6234361156 16.9645596731 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.122437233248803 @@ 4 2 -124.114849183955997 @@ 4 3 -123.847506397145892 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5202 % Double Excitation Contribution (+/-): 0.6998 % / 1.7800 % ||T1||/||T2|| : 6.2711 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 | 34 | | 0.666398 | | 3 2 | 1 1 | 19 | | 0.666398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038228 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034476 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038228 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.197505 Printed all double excitations greater than 0.031495 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2808 % Double Excitation Contribution (+/-): 0.7275 % / 1.9917 % ||T1||/||T2|| : 5.9813 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 | 34 | | -0.667468 | | 3 2 | 1 1 | 19 | | 0.667468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044174 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.036642 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.044174 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9474 Printed all single excitations greater than 0.197262 Printed all double excitations greater than 0.032980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9477 % Double Excitation Contribution (+/-): 0.9392 % / 2.1132 % ||T1||/||T2|| : 5.6358 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 | 35 | | -0.664732 | | 3 2 | 2 1 | 20 | | -0.664732 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | 0.035229 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.040464 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | -0.035229 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.044512 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.044512 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.040464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9452 Printed all single excitations greater than 0.196924 Printed all double excitations greater than 0.034942 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4709425127869764 Iter. 1: Coupled cluster CCSD energy : -124.4643368025352004 Iter. 2: Coupled cluster CCSD energy : -124.4729632886133288 Iter. 3: Coupled cluster CCSD energy : -124.4762828764350644 Iter. 4: Coupled cluster CCSD energy : -124.4757185826500177 Iter. 5: Coupled cluster CCSD energy : -124.4757908116006604 Iter. 6: Coupled cluster CCSD energy : -124.4757375170218126 Iter. 7: Coupled cluster CCSD energy : -124.4757291279994291 Iter. 8: Coupled cluster CCSD energy : -124.4757273698239288 Iter. 9: Coupled cluster CCSD energy : -124.4757273973346230 Iter. 10: Coupled cluster CCSD energy : -124.4757267884983207 Iter. 11: Coupled cluster CCSD energy : -124.4757267962461356 CCSD energy converged to within 0.10D-07 is -124.475726796246 Final 2-norm of the CC vector function: 4.25276216D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1332320325 Total RSTAR energy: -124.4709425128 Total CCSD energy: -124.4757267962 +--------------------------------------------+ ! 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: 13665 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 0.3634819997 9.8908483474 2 0.3655169730 9.9462227878 3 0.4089689818 11.1286120930 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.112244796542171 @@ 1 2 -124.110209823239003 @@ 1 3 -124.066757814472098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7998 % Double Excitation Contribution : 5.2002 % ||T1||/||T2|| : 4.2697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.855765 | | 1 1 | 2 3 | 56 | | 0.262735 | | 2 2 | 1 1 | 82 | | 0.230438 | | 3 3 | 1 1 | 97 | | 0.230439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.068531 | | 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.046222 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.073933 | | 1 1 1 1 | 6 1 3 3 | 60 55 | 1825 | -0.045682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.194730 Printed all double excitations greater than 0.045608 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.3100 % Double Excitation Contribution : 12.6900 % ||T1||/||T2|| : 2.6230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.628112 | | 3 3 | 1 1 | 97 | | -0.628112 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.139506 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.107269 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.139506 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.107269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9225 Printed all single excitations greater than 0.186880 Printed all double excitations greater than 0.071246 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9170 % Double Excitation Contribution : 14.0830 % ||T1||/||T2|| : 2.4700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.756936 | | 2 2 | 1 1 | 82 | | 0.338406 | | 3 3 | 1 1 | 97 | | 0.338406 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.076185 | | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.128822 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.168618 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.128822 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.168618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9475 Printed all single excitations greater than 0.185383 Printed all double excitations greater than 0.075055 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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 0.3155842052 8.5874830584 2 0.3489235194 9.4946919451 3 0.3619314925 9.8486569006 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.160142591042430 @@ 1 2 -124.126803276888026 @@ 1 3 -124.113795303726647 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0193 % Double Excitation Contribution (+/-): 0.1931 % / 0.7876 % ||T1||/||T2|| : 10.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.904731 | | 1 1 | 3 3 | 57 | | 0.383468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028154 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.032506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.199017 Printed all double excitations greater than 0.019806 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8575 % Double Excitation Contribution (+/-): 0.8504 % / 1.2921 % ||T1||/||T2|| : 6.7583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.659415 | | 3 3 | 1 1 | 97 | | 0.659415 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.041682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.197846 Printed all double excitations greater than 0.029274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7333 % Double Excitation Contribution (+/-): 0.5969 % / 1.6698 % ||T1||/||T2|| : 6.5663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.665250 | | 3 3 | 1 1 | 97 | | -0.665250 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.050362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2293534196 6.2410240193 2 0.4466165444 12.1530543843 3 0.4833172505 13.1517313977 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.246373376694407 @@ 2 2 -124.029110251841530 @@ 2 3 -123.992409545781157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5134 % Double Excitation Contribution : 5.4866 % ||T1||/||T2|| : 4.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.927364 | | 2 1 | 2 3 | 32 | | 0.240038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087938 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103520 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064190 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.050305 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8080 % Double Excitation Contribution : 10.1920 % ||T1||/||T2|| : 2.9684 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 | 16 | | -0.207080 | | 2 1 | 1 3 | 31 | | -0.260307 | | 2 1 | 2 3 | 32 | | 0.874759 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.064911 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232381 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.083572 | | 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.073467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.189534 Printed all double excitations greater than 0.063850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7586 % Double Excitation Contribution : 10.2414 % ||T1||/||T2|| : 2.9605 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 | 46 | | -0.336517 | | 2 1 | 1 2 | 16 | | 0.818673 | | 2 1 | 2 2 | 17 | | 0.221474 | | 2 1 | 2 3 | 32 | | 0.208265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065042 | | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103483 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.070408 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.110420 | | 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.065824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.189482 Printed all double excitations greater than 0.064004 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1245688969 3.3896921151 2 0.4376294459 11.9085029945 3 0.4547609193 12.3746740983 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.351157899312540 @@ 2 2 -124.038097350327860 @@ 2 3 -124.020965876961171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4722 % Double Excitation Contribution (+/-): 0.0742 % / 0.4536 % ||T1||/||T2|| : 13.7287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.924352 | | 2 1 | 2 3 | 32 | | 0.365034 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023227 | | 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014755 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6379 % Double Excitation Contribution (+/-): 0.2707 % / 1.0914 % ||T1||/||T2|| : 8.5099 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 | 16 | | 0.461639 | | 2 1 | 1 3 | 31 | | -0.323613 | | 2 1 | 2 3 | 32 | | 0.793549 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.025244 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.038758 | | 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.033114 | | 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.035389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6050 % Double Excitation Contribution (+/-): 0.4104 % / 1.9845 % ||T1||/||T2|| : 6.3839 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 | 16 | | 0.791351 | | 2 1 | 2 2 | 17 | | 0.273191 | | 2 1 | 2 3 | 32 | | -0.463337 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.031185 | | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.031688 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036484 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.036607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030951 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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 0.2293534196 6.2410240193 2 0.4466165444 12.1530543843 3 0.4833172505 13.1517313977 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.246373376694407 @@ 3 2 -124.029110251841530 @@ 3 3 -123.992409545781157 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5134 % Double Excitation Contribution : 5.4866 % ||T1||/||T2|| : 4.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.927364 | | 3 1 | 2 3 | 32 | | 0.240038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087938 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.103520 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064190 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.050305 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.064190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.194436 Printed all double excitations greater than 0.046847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8080 % Double Excitation Contribution : 10.1920 % ||T1||/||T2|| : 2.9684 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 | 16 | | -0.207080 | | 3 1 | 1 3 | 31 | | -0.260307 | | 3 1 | 2 3 | 32 | | 0.874759 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.064911 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.232381 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.083572 | | 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.073467 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.189534 Printed all double excitations greater than 0.063850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1517 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7586 % Double Excitation Contribution : 10.2414 % ||T1||/||T2|| : 2.9605 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 | 52 | | -0.336517 | | 3 1 | 1 2 | 16 | | 0.818673 | | 3 1 | 2 2 | 17 | | 0.221474 | | 3 1 | 2 3 | 32 | | 0.208265 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065042 | | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103483 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.070408 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.110420 | | 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.065824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9552 Printed all single excitations greater than 0.189482 Printed all double excitations greater than 0.064004 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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 0.1245688969 3.3896921151 2 0.4376294459 11.9085029945 3 0.4547609193 12.3746740983 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.351157899312540 @@ 3 2 -124.038097350327860 @@ 3 3 -124.020965876961171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4722 % Double Excitation Contribution (+/-): 0.0742 % / 0.4536 % ||T1||/||T2|| : 13.7287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.924352 | | 3 1 | 2 3 | 32 | | 0.365034 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023227 | | 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.014755 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.024112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199472 Printed all double excitations greater than 0.014530 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6379 % Double Excitation Contribution (+/-): 0.2707 % / 1.0914 % ||T1||/||T2|| : 8.5099 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 | 16 | | 0.461639 | | 3 1 | 1 3 | 31 | | -0.323613 | | 3 1 | 2 3 | 32 | | 0.793549 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.025244 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.038758 | | 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.033114 | | 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.035389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.198633 Printed all double excitations greater than 0.023341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6050 % Double Excitation Contribution (+/-): 0.4104 % / 1.9845 % ||T1||/||T2|| : 6.3839 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 | 16 | | 0.791351 | | 3 1 | 2 2 | 17 | | 0.273191 | | 3 1 | 2 3 | 32 | | -0.463337 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.031185 | | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.031688 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.036484 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.036607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030951 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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 0.3655173331 9.9462325862 2 0.3726006937 10.1389806321 3 0.4312862984 11.7358971710 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.110209463153581 @@ 4 2 -124.103126102586515 @@ 4 3 -124.044440497818385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3619 % Double Excitation Contribution : 16.6381 % ||T1||/||T2|| : 2.2384 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 | 34 | | 0.613755 | | 3 2 | 1 1 | 19 | | 0.613755 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.272690 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.104823 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.104823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9218 Printed all single excitations greater than 0.182605 Printed all double excitations greater than 0.081580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1989 % Double Excitation Contribution : 6.8011 % ||T1||/||T2|| : 3.7018 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 | 34 | | -0.651773 | | 3 2 | 1 1 | 19 | | 0.651773 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.057047 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.057047 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.057047 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.057047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.193079 Printed all double excitations greater than 0.052158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.7895 % Double Excitation Contribution : 82.2105 % ||T1||/||T2|| : 0.4652 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 | 34 | | 0.209487 | | 3 2 | 1 1 | 19 | | 0.209487 | | 4 1 | 1 3 | 13 | | 0.281609 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.786395 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.292860 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.292860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.084355 Printed all double excitations greater than 0.181340 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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 0.3619311541 9.8486476915 2 0.3627000744 9.8695710788 3 0.4172946612 11.3551653558 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.113795642154685 @@ 4 2 -124.113026721798434 @@ 4 3 -124.058432135003329 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7333 % Double Excitation Contribution (+/-): 0.5969 % / 1.6698 % ||T1||/||T2|| : 6.5663 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 | 34 | | 0.665246 | | 3 2 | 1 1 | 19 | | 0.665246 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.007295 | | 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.007318 | | 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.011823 | | 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014746 | | 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.006743 | | 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.006882 | | 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.006633 | | 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006969 | | 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015502 | | 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.007037 | | 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015502 | | 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.007037 | | 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006969 | | 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.007295 | | 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.007318 | | 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.006743 | | 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.011823 | | 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014746 | | 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.006882 | | 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.006633 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (+) 8111 | -0.006064 | | 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | 0.008693 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.014269 | | 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.019891 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.010588 | | 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.013550 | | 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.006608 | | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027817 | | 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.008181 | | 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.017218 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.010184 | | 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.011409 | | 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.011564 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.008995 | | 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006544 | | 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | -0.008389 | | 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | -0.008059 | | 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.006808 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.010588 | | 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.013550 | | 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.006608 | | 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022544 | | 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.007468 | | 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014009 | | 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.014793 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027817 | | 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.008181 | | 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.017218 | | 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.008270 | | 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.007485 | | 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007592 | | 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | -0.008059 | | 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.006808 | | 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.020197 | | 3 1 2 1 | 3 17 1 2 | 21 44 | (-) 8169 | 0.006522 | | 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022544 | | 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.007468 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010212 | | 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014009 | | 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.008270 | | 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.008288 | | 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.010085 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.025137 | | 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.024805 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.027010 | | 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.023257 | | 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010346 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | 0.008488 | | 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.013212 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.007812 | | 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.010654 | | 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.020197 | | 3 1 2 1 | 3 25 1 3 | 21 79 | (-) 9849 | 0.006522 | | 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.008288 | | 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007592 | | 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.010085 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.025137 | | 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.024805 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.027010 | | 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.023257 | | 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010346 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | 0.008488 | | 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.013212 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.007812 | | 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.010654 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011847 | | 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.014793 | | 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.007485 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (+) 9776 | -0.006064 | | 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | 0.008693 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.014269 | | 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.019891 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.010184 | | 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.011409 | | 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.011564 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.008995 | | 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006544 | | 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | -0.008389 | | 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010212 | | 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.006022 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0829 % Double Excitation Contribution (+/-): 0.6762 % / 6.2410 % ||T1||/||T2|| : 3.6684 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 | 34 | | -0.651248 | | 3 2 | 1 1 | 19 | | 0.651248 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.180572 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.071919 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.071919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.192959 Printed all double excitations greater than 0.052601 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 42.1774 % Double Excitation Contribution (+/-): 1.1879 % / 56.6347 % ||T1||/||T2|| : 0.8541 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 | 34 | | -0.438915 | | 3 2 | 1 1 | 19 | | 0.438915 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.642344 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.251918 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.251918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.129888 Printed all double excitations greater than 0.152082 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 111 Number of t2 amplitudes : 13554 Total number of amplitudes in ccsd : 13665 Iter. 1: Coupled cluster RSTAR energy : -124.4757267962461356 Iter. 1: Coupled cluster CC3 energy : -124.4892418662134901 Iter. 2: Coupled cluster CC3 energy : -124.4885797073666822 Iter. 3: Coupled cluster CC3 energy : -124.4892644888833644 Iter. 4: Coupled cluster CC3 energy : -124.4895135691282917 Iter. 5: Coupled cluster CC3 energy : -124.4894894236378349 Iter. 6: Coupled cluster CC3 energy : -124.4894802105044533 Iter. 7: Coupled cluster CC3 energy : -124.4894831028937290 Iter. 8: Coupled cluster CC3 energy : -124.4894821884351188 Iter. 9: Coupled cluster CC3 energy : -124.4894821870575328 CC3 energy converged to within 0.10D-07 is -124.489482187058 Final 2-norm of the CC vector function: 3.53652202D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1332320325 Total RSTAR energy: -124.4757267962 Total CC3 energy: -124.4894821871 +--------------------------------------------+ ! 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: 13665 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= 0.408969 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3534272679 9.6172451779 2 0.3540423654 9.6339828316 3 0.3972862656 10.8107092136 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.136054919127758 @@ 1 2 -124.135439821652255 @@ 1 3 -124.092195921495033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5605 % Double Excitation Contribution : 7.4395 % ||T1||/||T2|| : 3.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.848611 | | 1 1 | 2 3 | 56 | | 0.212313 | | 2 2 | 1 1 | 82 | | 0.244653 | | 3 3 | 1 1 | 97 | | 0.244653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074600 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076573 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067955 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067955 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.065854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192417 Printed all double excitations greater than 0.054551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5471 % Double Excitation Contribution : 21.4529 % ||T1||/||T2|| : 1.9135 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.591439 | | 2 2 | 2 1 | 83 | | 0.182622 | | 3 3 | 1 1 | 97 | | -0.591439 | | 3 3 | 2 1 | 98 | | -0.182622 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.196208 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.146316 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.196208 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.146316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.177254 Printed all double excitations greater than 0.092635 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8967 % Double Excitation Contribution : 22.1033 % ||T1||/||T2|| : 1.8773 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.721192 | | 2 2 | 1 1 | 82 | | 0.323365 | | 3 3 | 1 1 | 97 | | 0.323365 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.186946 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.200210 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.186946 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.200210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9377 Printed all single excitations greater than 0.176518 Printed all double excitations greater than 0.094028 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= 0.397286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353518 9.619705 2 0.354122 9.636145 3 0.397361 10.812756 Converged root to diff. -0.000075 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.092120706410370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5769 % Double Excitation Contribution : 7.4231 % ||T1||/||T2|| : 3.5315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.848630 | | 1 1 | 2 3 | 56 | | 0.212702 | | 2 2 | 1 1 | 82 | | 0.244620 | | 3 3 | 1 1 | 97 | | 0.244620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074560 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076557 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067822 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067822 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.065545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.192434 Printed all double excitations greater than 0.054491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6361 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5856 % Double Excitation Contribution : 21.4144 % ||T1||/||T2|| : 1.9157 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.591591 | | 2 2 | 2 1 | 83 | | 0.182651 | | 3 3 | 1 1 | 97 | | -0.591591 | | 3 3 | 2 1 | 98 | | -0.182651 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.196057 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.146247 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.196057 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.146247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.177297 Printed all double excitations greater than 0.092551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9319 % Double Excitation Contribution : 22.0681 % ||T1||/||T2|| : 1.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 56 | | -0.721023 | | 2 2 | 1 1 | 82 | | 0.323841 | | 3 3 | 1 1 | 97 | | 0.323841 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.186777 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.200104 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.186777 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.200104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.176558 Printed all double excitations greater than 0.093953 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= 0.354122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353841 9.628505 2 0.354423 9.644337 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= 0.354423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353840 9.628463 2 0.354422 9.644324 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 -124.135059782732966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6402 % Double Excitation Contribution : 7.3598 % ||T1||/||T2|| : 3.5479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.848753 | | 1 1 | 2 3 | 56 | | 0.214094 | | 2 2 | 1 1 | 82 | | 0.244472 | | 3 3 | 1 1 | 97 | | 0.244472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074497 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076583 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067215 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067215 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.064462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192500 Printed all double excitations greater than 0.054258 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8600 % Double Excitation Contribution : 21.1400 % ||T1||/||T2|| : 1.9314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.592751 | | 2 2 | 2 1 | 83 | | 0.182835 | | 3 3 | 1 1 | 97 | | -0.592751 | | 3 3 | 2 1 | 98 | | -0.182835 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.194287 | | 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145049 | | 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.194287 | | 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.145049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.177606 Printed all double excitations greater than 0.091957 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353840 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353843 9.628544 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.135639677938670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6402 % Double Excitation Contribution : 7.3598 % ||T1||/||T2|| : 3.5479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.848753 | | 1 1 | 2 3 | 56 | | 0.214094 | | 2 2 | 1 1 | 82 | | 0.244472 | | 3 3 | 1 1 | 97 | | 0.244472 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.074497 | | 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.076583 | | 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.067215 | | 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.067215 | | 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.064462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.192500 Printed all double excitations greater than 0.054258 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 27219 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= 0.361931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3090418322 8.4094560338 2 0.3439079252 9.3582106859 3 0.3550660154 9.6618377647 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.180440354826345 @@ 1 2 -124.145574261841716 @@ 1 3 -124.134416171666842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6681 % Double Excitation Contribution (+/-): 0.2772 % / 1.0547 % ||T1||/||T2|| : 8.6070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.908946 | | 1 1 | 3 3 | 57 | | 0.373611 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029471 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023082 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3761 % Double Excitation Contribution (+/-): 1.6940 % / 1.9299 % ||T1||/||T2|| : 5.1570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.652056 | | 2 2 | 2 1 | 83 | | 0.201457 | | 3 3 | 1 1 | 97 | | 0.652056 | | 3 3 | 2 1 | 98 | | 0.201457 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.196343 Printed all double excitations greater than 0.038073 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1099 % Double Excitation Contribution (+/-): 0.9816 % / 2.9085 % ||T1||/||T2|| : 4.9705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.657483 | | 2 2 | 2 1 | 83 | | 0.200937 | | 3 3 | 1 1 | 97 | | -0.657483 | | 3 3 | 2 1 | 98 | | -0.200937 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.083709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196071 Printed all double excitations greater than 0.039447 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= 0.355066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309065 8.410079 2 0.343930 9.358806 3 0.355093 9.662568 Converged root to diff. -0.000027 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.134389320142489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6681 % Double Excitation Contribution (+/-): 0.2772 % / 1.0547 % ||T1||/||T2|| : 8.6071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.908943 | | 1 1 | 3 3 | 57 | | 0.373610 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029471 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198664 Printed all double excitations greater than 0.023081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3814 % Double Excitation Contribution (+/-): 1.6906 % / 1.9279 % ||T1||/||T2|| : 5.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.652076 | | 2 2 | 2 1 | 83 | | 0.201469 | | 3 3 | 1 1 | 97 | | 0.652076 | | 3 3 | 2 1 | 98 | | 0.201469 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038045 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1158 % Double Excitation Contribution (+/-): 0.9803 % / 2.9040 % ||T1||/||T2|| : 4.9744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.657509 | | 2 2 | 2 1 | 83 | | 0.200936 | | 3 3 | 1 1 | 97 | | -0.657509 | | 3 3 | 2 1 | 98 | | -0.200936 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.083577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039417 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= 0.343930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309127 8.411775 2 0.343948 9.359292 Converged root to diff. -0.000018 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.145534525901013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4118 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6701 % Double Excitation Contribution (+/-): 0.2767 % / 1.0532 % ||T1||/||T2|| : 8.6136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.908936 | | 1 1 | 3 3 | 57 | | 0.373631 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029461 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198666 Printed all double excitations greater than 0.023064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3920 % Double Excitation Contribution (+/-): 1.6832 % / 1.9248 % ||T1||/||T2|| : 5.1688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 82 | | 0.652115 | | 2 2 | 2 1 | 83 | | 0.201450 | | 3 3 | 1 1 | 97 | | 0.652115 | | 3 3 | 2 1 | 98 | | 0.201450 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.072983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.196359 Printed all double excitations greater than 0.037990 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309305 8.416630 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309305 8.416615 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.180177263044243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6773 % Double Excitation Contribution (+/-): 0.2748 % / 1.0479 % ||T1||/||T2|| : 8.6374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 55 | | 0.908893 | | 1 1 | 3 3 | 57 | | 0.373810 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.029439 | | 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.034208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198673 Printed all double excitations greater than 0.023001 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.483317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269310941 6.1751091902 2 0.4383028073 11.9268260910 3 0.4686353070 12.7522153942 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.262551092977134 @@ 2 2 -124.051179379713091 @@ 2 3 -124.020846880017885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6034 % Double Excitation Contribution : 6.3966 % ||T1||/||T2|| : 3.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925681 | | 2 1 | 2 3 | 32 | | 0.230160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095566 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109606 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065798 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052463 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193498 Printed all double excitations greater than 0.050583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5310 % Double Excitation Contribution : 15.4690 % ||T1||/||T2|| : 2.3376 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 | 16 | | -0.322765 | | 2 1 | 1 3 | 31 | | -0.237535 | | 2 1 | 2 3 | 32 | | 0.811667 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082092 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241480 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081303 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.145742 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.087578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.183882 Printed all double excitations greater than 0.078661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5228 % Double Excitation Contribution : 21.4772 % ||T1||/||T2|| : 1.9121 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 | 46 | | -0.224665 | | 2 1 | 1 2 | 16 | | 0.728575 | | 2 1 | 2 2 | 17 | | 0.200740 | | 2 1 | 2 3 | 32 | | 0.376187 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102891 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.119318 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.229726 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.129797 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.116699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.177226 Printed all double excitations greater than 0.092687 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= 0.468635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226977 6.176348 2 0.438402 11.929519 3 0.468780 12.756144 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= 0.468780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226976 6.176338 2 0.438401 11.929495 3 0.468778 12.756110 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.020703758672980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6093 % Double Excitation Contribution : 6.3907 % ||T1||/||T2|| : 3.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925685 | | 2 1 | 2 3 | 32 | | 0.230229 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095525 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109588 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065790 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052447 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193504 Printed all double excitations greater than 0.050560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6046 % Double Excitation Contribution : 15.3954 % ||T1||/||T2|| : 2.3442 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 | 16 | | -0.321603 | | 2 1 | 1 3 | 31 | | -0.237947 | | 2 1 | 2 3 | 32 | | 0.812496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081974 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241595 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081374 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.144576 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.086808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.183961 Printed all double excitations greater than 0.078474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6396 % Double Excitation Contribution : 21.3604 % ||T1||/||T2|| : 1.9187 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 | 46 | | -0.225342 | | 2 1 | 1 2 | 16 | | 0.730083 | | 2 1 | 2 2 | 17 | | 0.201134 | | 2 1 | 2 3 | 32 | | 0.374323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103234 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.118592 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.228636 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.128994 | | 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.116040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.177358 Printed all double excitations greater than 0.092435 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= 0.438401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227067 6.178812 2 0.438599 11.934889 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= 0.438599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227067 6.178798 2 0.438598 11.934858 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.050884225850567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6225 % Double Excitation Contribution : 6.3775 % ||T1||/||T2|| : 3.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925703 | | 2 1 | 2 3 | 32 | | 0.230381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095441 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109534 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065767 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052433 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193517 Printed all double excitations greater than 0.050507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7490 % Double Excitation Contribution : 15.2510 % ||T1||/||T2|| : 2.3573 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 | 16 | | -0.319242 | | 2 1 | 1 3 | 31 | | -0.238730 | | 2 1 | 2 3 | 32 | | 0.814156 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081950 | | 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241787 | | 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081521 | | 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.142271 | | 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.085256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.184118 Printed all double excitations greater than 0.078105 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227635 6.194260 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227634 6.194228 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.261848490636666 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7052 % Double Excitation Contribution : 6.2948 % ||T1||/||T2|| : 3.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.925823 | | 2 1 | 2 3 | 32 | | 0.231360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 | | 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109193 | | 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065637 | | 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052223 | | 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193603 Printed all double excitations greater than 0.050179 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.454761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1251414413 3.4052718409 2 0.4327709416 11.7762963658 3 0.4398983487 11.9702429803 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.364340745716092 @@ 2 2 -124.056711245492977 @@ 2 3 -124.049583838338719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3265 % Double Excitation Contribution (+/-): 0.1001 % / 0.5735 % ||T1||/||T2|| : 12.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926440 | | 2 1 | 2 3 | 32 | | 0.358213 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026438 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026374 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7590 % Double Excitation Contribution (+/-): 0.7602 % / 2.4808 % ||T1||/||T2|| : 5.4639 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 | 16 | | 0.590661 | | 2 1 | 2 2 | 17 | | 0.207443 | | 2 1 | 1 3 | 31 | | -0.291776 | | 2 1 | 2 3 | 32 | | 0.689466 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037953 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037640 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.040956 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.042927 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.043678 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.056628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5423 % Double Excitation Contribution (+/-): 2.0261 % / 6.4316 % ||T1||/||T2|| : 3.2899 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 | 16 | | 0.651423 | | 2 1 | 2 2 | 17 | | 0.222835 | | 2 1 | 2 3 | 32 | | -0.624962 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.110183 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.137120 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.059418 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.127602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.191356 Printed all double excitations greater than 0.058164 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= 0.439898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125160 3.405790 2 0.432838 11.778132 3 0.440123 11.976353 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= 0.440123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125160 3.405785 2 0.432839 11.778138 3 0.440122 11.976341 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.049359721932419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.0999 % / 0.5730 % ||T1||/||T2|| : 12.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926425 | | 2 1 | 2 3 | 32 | | 0.358262 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026431 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8417 % Double Excitation Contribution (+/-): 0.7379 % / 2.4204 % ||T1||/||T2|| : 5.5374 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 | 16 | | 0.586158 | | 2 1 | 2 2 | 17 | | 0.205844 | | 2 1 | 1 3 | 31 | | -0.292791 | | 2 1 | 2 3 | 32 | | 0.693956 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037670 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037232 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041109 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.041330 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.041959 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.054741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7062 % Double Excitation Contribution (+/-): 1.9764 % / 6.3174 % ||T1||/||T2|| : 3.3252 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 | 16 | | 0.657209 | | 2 1 | 2 2 | 17 | | 0.224969 | | 2 1 | 2 3 | 32 | | -0.619620 | +-----------------------------------------------------------------------------+ | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.108275 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.135265 | | 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.058669 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.125414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057598 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= 0.432839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125167 3.405978 2 0.432868 11.778933 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.056614333414416 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3272 % Double Excitation Contribution (+/-): 0.0999 % / 0.5729 % ||T1||/||T2|| : 12.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926419 | | 2 1 | 2 3 | 32 | | 0.358278 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026432 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.016461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8454 % Double Excitation Contribution (+/-): 0.7367 % / 2.4179 % ||T1||/||T2|| : 5.5407 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 | 16 | | 0.586241 | | 2 1 | 2 2 | 17 | | 0.205845 | | 2 1 | 1 3 | 31 | | -0.292767 | | 2 1 | 2 3 | 32 | | 0.693923 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037655 | | 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.037177 | | 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041101 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.041294 | | 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.041924 | | 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.054716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035522 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125578 3.417145 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125578 3.417139 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.363904641468565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.0966 % / 0.5580 % ||T1||/||T2|| : 12.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 31 | | 0.926124 | | 2 1 | 2 3 | 32 | | 0.359227 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026167 | | 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016182 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 12480 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= 0.483317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2269310941 6.1751091902 2 0.4383028073 11.9268260910 3 0.4686353070 12.7522153942 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.262551092977134 @@ 3 2 -124.051179379713091 @@ 3 3 -124.020846880017899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6034 % Double Excitation Contribution : 6.3966 % ||T1||/||T2|| : 3.8253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925681 | | 3 1 | 2 3 | 32 | | 0.230160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095566 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109606 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065798 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052463 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193498 Printed all double excitations greater than 0.050583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5310 % Double Excitation Contribution : 15.4690 % ||T1||/||T2|| : 2.3376 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 | 16 | | -0.322765 | | 3 1 | 1 3 | 31 | | -0.237535 | | 3 1 | 2 3 | 32 | | 0.811667 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.082092 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241480 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081303 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.087578 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.145742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.183882 Printed all double excitations greater than 0.078661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.5228 % Double Excitation Contribution : 21.4772 % ||T1||/||T2|| : 1.9121 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 | 52 | | -0.224665 | | 3 1 | 1 2 | 16 | | 0.728575 | | 3 1 | 2 2 | 17 | | 0.200740 | | 3 1 | 2 3 | 32 | | 0.376187 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102891 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.119318 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.129797 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.229726 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.116699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9334 Printed all single excitations greater than 0.177226 Printed all double excitations greater than 0.092687 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= 0.468635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226977 6.176348 2 0.438402 11.929519 3 0.468780 12.756144 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= 0.468780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226976 6.176338 2 0.438401 11.929495 3 0.468778 12.756110 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.020703758672980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6093 % Double Excitation Contribution : 6.3907 % ||T1||/||T2|| : 3.8272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925685 | | 3 1 | 2 3 | 32 | | 0.230229 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095525 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109588 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065790 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052447 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193504 Printed all double excitations greater than 0.050560 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6046 % Double Excitation Contribution : 15.3954 % ||T1||/||T2|| : 2.3442 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 | 16 | | -0.321603 | | 3 1 | 1 3 | 31 | | -0.237947 | | 3 1 | 2 3 | 32 | | 0.812496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081974 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241595 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081374 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.086808 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.144576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.183961 Printed all double excitations greater than 0.078474 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6396 % Double Excitation Contribution : 21.3604 % ||T1||/||T2|| : 1.9187 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 | 52 | | -0.225342 | | 3 1 | 1 2 | 16 | | 0.730083 | | 3 1 | 2 2 | 17 | | 0.201134 | | 3 1 | 2 3 | 32 | | 0.374323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.103234 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.118592 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.128994 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.228636 | | 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.116040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9335 Printed all single excitations greater than 0.177358 Printed all double excitations greater than 0.092435 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= 0.438401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227067 6.178812 2 0.438599 11.934889 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= 0.438599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227067 6.178798 2 0.438598 11.934858 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.050884225850567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6225 % Double Excitation Contribution : 6.3775 % ||T1||/||T2|| : 3.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925703 | | 3 1 | 2 3 | 32 | | 0.230381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095441 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109534 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065767 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052433 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.193517 Printed all double excitations greater than 0.050507 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.7490 % Double Excitation Contribution : 15.2510 % ||T1||/||T2|| : 2.3573 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 | 16 | | -0.319242 | | 3 1 | 1 3 | 31 | | -0.238730 | | 3 1 | 2 3 | 32 | | 0.814156 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.081950 | | 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.241787 | | 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.081521 | | 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.085256 | | 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.142271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.184118 Printed all double excitations greater than 0.078105 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227635 6.194260 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227634 6.194228 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.261848490636680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7052 % Double Excitation Contribution : 6.2948 % ||T1||/||T2|| : 3.8582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.925823 | | 3 1 | 2 3 | 32 | | 0.231360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094876 | | 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109193 | | 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065637 | | 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052223 | | 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193603 Printed all double excitations greater than 0.050179 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 24882 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= 0.454761 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1251414413 3.4052718409 2 0.4327709416 11.7762963658 3 0.4398983487 11.9702429803 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.364340745716106 @@ 3 2 -124.056711245492977 @@ 3 3 -124.049583838338719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3265 % Double Excitation Contribution (+/-): 0.1001 % / 0.5735 % ||T1||/||T2|| : 12.1437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926440 | | 3 1 | 2 3 | 32 | | 0.358213 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026438 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026374 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199325 Printed all double excitations greater than 0.016414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7590 % Double Excitation Contribution (+/-): 0.7602 % / 2.4808 % ||T1||/||T2|| : 5.4639 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 | 16 | | 0.590661 | | 3 1 | 2 2 | 17 | | 0.207443 | | 3 1 | 1 3 | 31 | | -0.291776 | | 3 1 | 2 3 | 32 | | 0.689466 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037953 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037640 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.043678 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.040956 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.042927 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.056628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196732 Printed all double excitations greater than 0.036006 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5423 % Double Excitation Contribution (+/-): 2.0261 % / 6.4316 % ||T1||/||T2|| : 3.2899 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 | 16 | | 0.651423 | | 3 1 | 2 2 | 17 | | 0.222835 | | 3 1 | 2 3 | 32 | | -0.624962 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.137120 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.059418 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.110183 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.127602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.191356 Printed all double excitations greater than 0.058164 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= 0.439898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125160 3.405790 2 0.432838 11.778132 3 0.440123 11.976353 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= 0.440123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125160 3.405785 2 0.432839 11.778138 3 0.440122 11.976341 Converged root to diff. 0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.049359721932419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3271 % Double Excitation Contribution (+/-): 0.0999 % / 0.5730 % ||T1||/||T2|| : 12.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926425 | | 3 1 | 2 3 | 32 | | 0.358262 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026431 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8417 % Double Excitation Contribution (+/-): 0.7379 % / 2.4204 % ||T1||/||T2|| : 5.5374 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 | 16 | | 0.586158 | | 3 1 | 2 2 | 17 | | 0.205844 | | 3 1 | 1 3 | 31 | | -0.292791 | | 3 1 | 2 3 | 32 | | 0.693956 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037670 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037232 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.041959 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041109 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.041330 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.054741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196816 Printed all double excitations greater than 0.035543 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7062 % Double Excitation Contribution (+/-): 1.9764 % / 6.3174 % ||T1||/||T2|| : 3.3252 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 | 16 | | 0.657209 | | 3 1 | 2 2 | 17 | | 0.224969 | | 3 1 | 2 3 | 32 | | -0.619620 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.135265 | | 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.058669 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.108275 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.125414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9569 Printed all single excitations greater than 0.191527 Printed all double excitations greater than 0.057598 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= 0.432839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125167 3.405978 2 0.432868 11.778933 Converged root to diff. -0.000029 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.056614333414430 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3272 % Double Excitation Contribution (+/-): 0.0999 % / 0.5729 % ||T1||/||T2|| : 12.1501 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926419 | | 3 1 | 2 3 | 32 | | 0.358278 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026432 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026373 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.016461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8454 % Double Excitation Contribution (+/-): 0.7367 % / 2.4179 % ||T1||/||T2|| : 5.5407 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 | 16 | | 0.586241 | | 3 1 | 2 2 | 17 | | 0.205845 | | 3 1 | 1 3 | 31 | | -0.292767 | | 3 1 | 2 3 | 32 | | 0.693923 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.037655 | | 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.037177 | | 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.041924 | | 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041101 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.041294 | | 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.054716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.196820 Printed all double excitations greater than 0.035522 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125578 3.417145 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125578 3.417139 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.363904641468579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3454 % Double Excitation Contribution (+/-): 0.0966 % / 0.5580 % ||T1||/||T2|| : 12.3191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 31 | | 0.926124 | | 3 1 | 2 3 | 32 | | 0.359227 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026167 | | 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199344 Printed all double excitations greater than 0.016182 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 11460 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= 0.431286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3538786145 9.6295269437 2 0.3633542096 9.8873710009 3 0.3995050141 10.8710844333 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.135603572525682 @@ 4 2 -124.126127977488935 @@ 4 3 -124.089977172925941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5949 % Double Excitation Contribution : 28.4051 % ||T1||/||T2|| : 1.5876 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 | 34 | | 0.564590 | | 2 3 | 2 1 | 35 | | 0.174462 | | 3 2 | 1 1 | 19 | | 0.564590 | | 3 2 | 2 1 | 20 | | 0.174462 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.376538 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.140344 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.140344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9379 Printed all single excitations greater than 0.169228 Printed all double excitations greater than 0.106593 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2875 % Double Excitation Contribution : 11.7125 % ||T1||/||T2|| : 2.7455 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 | 34 | | -0.631861 | | 2 3 | 2 1 | 35 | | -0.194288 | | 3 2 | 1 1 | 19 | | 0.631861 | | 3 2 | 2 1 | 20 | | 0.194288 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090573 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090573 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090573 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090573 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.070470 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.070470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.187923 Printed all double excitations greater than 0.068447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.7714 % Double Excitation Contribution : 77.2286 % ||T1||/||T2|| : 0.5430 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 | 34 | | 0.281888 | | 3 2 | 1 1 | 19 | | 0.281888 | | 4 1 | 1 3 | 13 | | 0.223479 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.755910 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.273631 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.273631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.095439 Printed all double excitations greater than 0.175760 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= 0.399505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354111 9.635850 2 0.363524 9.891982 3 0.399909 10.882083 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= 0.399909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354109 9.635787 2 0.363522 9.891938 3 0.399904 10.881946 Converged root to diff. 0.000005 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.089578017991201 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.8393 % Double Excitation Contribution : 28.1607 % ||T1||/||T2|| : 1.5972 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 | 34 | | 0.565634 | | 2 3 | 2 1 | 35 | | 0.174652 | | 3 2 | 1 1 | 19 | | 0.565634 | | 3 2 | 2 1 | 20 | | 0.174652 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.374543 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.139686 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.139686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.169516 Printed all double excitations greater than 0.106133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3872 % Double Excitation Contribution : 11.6128 % ||T1||/||T2|| : 2.7588 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 | 34 | | -0.632259 | | 2 3 | 2 1 | 35 | | -0.194248 | | 3 2 | 1 1 | 19 | | 0.632259 | | 3 2 | 2 1 | 20 | | 0.194248 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.089899 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.089899 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.089899 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.089899 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.070060 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.070060 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.188029 Printed all double excitations greater than 0.068155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.6817 % Double Excitation Contribution : 77.3183 % ||T1||/||T2|| : 0.5416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 34 | | 0.280937 | | 3 2 | 1 1 | 19 | | 0.280937 | | 4 1 | 1 3 | 13 | | 0.224202 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.756618 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.274038 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.274038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9648 Printed all single excitations greater than 0.095251 Printed all double excitations greater than 0.175862 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= 0.363522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354359 9.642603 2 0.363708 9.896991 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= 0.363708 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354358 9.642575 2 0.363707 9.896972 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.125775134434690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1096 % Double Excitation Contribution : 27.8904 % ||T1||/||T2|| : 1.6079 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 | 34 | | 0.566792 | | 2 3 | 2 1 | 35 | | 0.174863 | | 3 2 | 1 1 | 19 | | 0.566792 | | 3 2 | 2 1 | 20 | | 0.174863 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.372303 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.138950 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.138950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9386 Printed all single excitations greater than 0.169835 Printed all double excitations greater than 0.105623 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4954 % Double Excitation Contribution : 11.5046 % ||T1||/||T2|| : 2.7735 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 | 34 | | -0.632689 | | 2 3 | 2 1 | 35 | | -0.194213 | | 3 2 | 1 1 | 19 | | 0.632689 | | 3 2 | 2 1 | 20 | | 0.194213 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.089169 | | 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.089169 | | 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.089169 | | 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.089169 | | 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.069601 | | 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.069601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.188144 Printed all double excitations greater than 0.067837 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.354358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354421 9.644276 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.135061566247131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.1401 % Double Excitation Contribution : 27.8599 % ||T1||/||T2|| : 1.6092 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 | 34 | | 0.566918 | | 2 3 | 2 1 | 35 | | 0.174880 | | 3 2 | 1 1 | 19 | | 0.566918 | | 3 2 | 2 1 | 20 | | 0.174880 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.372181 | | 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.138919 | | 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.138919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.169871 Printed all double excitations greater than 0.105565 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 22872 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= 0.417295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3473554983 9.4520239215 2 0.3548492386 9.6559389694 3 0.3815618552 10.3828262406 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.142126688765103 @@ 4 2 -124.134632948413511 @@ 4 3 -124.107920331900033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3238 % Double Excitation Contribution (+/-): 1.4807 % / 19.1954 % ||T1||/||T2|| : 1.9587 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 | 34 | | -0.599099 | | 2 3 | 2 1 | 35 | | -0.183766 | | 3 2 | 1 1 | 19 | | 0.599099 | | 3 2 | 2 1 | 20 | | 0.183766 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.350247 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.136748 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.136748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.178128 Printed all double excitations greater than 0.090942 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0513 % Double Excitation Contribution (+/-): 0.9937 % / 2.9550 % ||T1||/||T2|| : 4.9320 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 | 34 | | 0.657221 | | 2 3 | 2 1 | 35 | | 0.201094 | | 3 2 | 1 1 | 19 | | 0.657221 | | 3 2 | 2 1 | 20 | | 0.201094 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.045386 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.045386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196012 Printed all double excitations greater than 0.039743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6232 % Double Excitation Contribution (+/-): 1.5744 % / 25.8024 % ||T1||/||T2|| : 1.6287 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 | 34 | | -0.573097 | | 2 3 | 2 1 | 35 | | -0.174284 | | 3 2 | 1 1 | 19 | | 0.573097 | | 3 2 | 2 1 | 20 | | 0.174284 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.408863 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.157527 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.157527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.170439 Printed all double excitations greater than 0.104646 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= 0.381562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347716 9.461834 2 0.354982 9.659549 3 0.382028 10.395502 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= 0.382028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347714 9.461789 2 0.354985 9.659634 3 0.382024 10.395403 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.107458158365858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7540 % Double Excitation Contribution (+/-): 1.4575 % / 18.7886 % ||T1||/||T2|| : 1.9848 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 | 34 | | -0.600747 | | 2 3 | 2 1 | 35 | | -0.184167 | | 3 2 | 1 1 | 19 | | 0.600747 | | 3 2 | 2 1 | 20 | | 0.184167 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.346070 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.135183 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.135183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.178610 Printed all double excitations greater than 0.089991 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0889 % Double Excitation Contribution (+/-): 0.9858 % / 2.9253 % ||T1||/||T2|| : 4.9566 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 | 34 | | 0.657384 | | 2 3 | 2 1 | 35 | | 0.201017 | | 3 2 | 1 1 | 19 | | 0.657384 | | 3 2 | 2 1 | 20 | | 0.201017 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044969 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.196050 Printed all double excitations greater than 0.039553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.2471 % Double Excitation Contribution (+/-): 1.5689 % / 26.1840 % ||T1||/||T2|| : 1.6135 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 | 34 | | -0.571664 | | 2 3 | 2 1 | 35 | | -0.173632 | | 3 2 | 1 1 | 19 | | 0.571664 | | 3 2 | 2 1 | 20 | | 0.173632 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.412768 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.159115 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.159115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.169997 Printed all double excitations greater than 0.105362 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= 0.354985 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347975 9.468890 2 0.355087 9.662404 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= 0.355087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347976 9.468899 2 0.355087 9.662422 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 -124.134394695764556 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0674 % Double Excitation Contribution (+/-): 1.4404 % / 18.4922 % ||T1||/||T2|| : 2.0042 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 | 34 | | -0.601954 | | 2 3 | 2 1 | 35 | | -0.184427 | | 3 2 | 1 1 | 19 | | 0.601954 | | 3 2 | 2 1 | 20 | | 0.184427 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.342995 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.134033 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.134033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.178961 Printed all double excitations greater than 0.089292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1165 % Double Excitation Contribution (+/-): 0.9799 % / 2.9035 % ||T1||/||T2|| : 4.9750 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 | 34 | | 0.657511 | | 2 3 | 2 1 | 35 | | 0.200931 | | 3 2 | 1 1 | 19 | | 0.657511 | | 3 2 | 2 1 | 20 | | 0.200931 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044681 | | 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196078 Printed all double excitations greater than 0.039413 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.348026 9.470278 Converged root to diff. -0.000051 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.141455851722853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.0883 % Double Excitation Contribution (+/-): 1.4380 % / 18.4736 % ||T1||/||T2|| : 2.0055 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 | 34 | | -0.602042 | | 2 3 | 2 1 | 35 | | -0.184417 | | 3 2 | 1 1 | 19 | | 0.602042 | | 3 2 | 2 1 | 20 | | 0.184417 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.342843 | | 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.133986 | | 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.133986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.178984 Printed all double excitations greater than 0.089245 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1332320325 Total MP2 energy: -124.4636602930 Total CC2 energy: -124.4709425128 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3533451 | 9.61501 | 77550.292 | 94.98 | | ^1A1 | 2 | 0.3560195 | 9.68778 | 78137.248 | 93.38 | | ^1A1 | 3 | 0.3945809 | 10.73709 | 86600.506 | 92.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3083281 | 8.39004 | 67670.202 | 99.36 | | ^3A1 | 2 | 0.3382455 | 9.20413 | 74236.301 | 97.74 | | ^3A1 | 3 | 0.3485057 | 9.48332 | 76488.157 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2281590 | 6.20852 | 50075.104 | 96.88 | | ^1B1 | 2 | 0.4486302 | 12.20785 | 98462.945 | 96.12 | | ^1B1 | 3 | 0.4748578 | 12.92154 | 104219.246 | 93.37 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1172090 | 3.18942 | 25724.413 | 99.67 | | ^3B1 | 2 | 0.4297425 | 11.69389 | 94317.574 | 98.80 | | ^3B1 | 3 | 0.4479229 | 12.18860 | 98307.721 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2281590 | 6.20852 | 50075.104 | 96.88 | | ^1B2 | 2 | 0.4486302 | 12.20785 | 98462.945 | 96.12 | | ^1B2 | 3 | 0.4748578 | 12.92154 | 104219.246 | 93.37 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1172090 | 3.18942 | 25724.413 | 99.67 | | ^3B2 | 2 | 0.4297425 | 11.69389 | 94317.574 | 98.80 | | ^3B2 | 3 | 0.4479229 | 12.18860 | 98307.721 | 98.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3560198 | 9.68779 | 78137.304 | 91.91 | | ^1A2 | 2 | 0.3567060 | 9.70647 | 78287.927 | 92.52 | | ^1A2 | 3 | 0.6225034 | 16.93918 | 136623.705 | 91.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3485053 | 9.48331 | 76488.067 | 97.52 | | ^3A2 | 2 | 0.3560933 | 9.68979 | 78153.451 | 97.28 | | ^3A2 | 3 | 0.6234361 | 16.96456 | 136828.410 | 96.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1175973811 2 ^1A1 -124.1149230130 3 ^1A1 -124.0763615727 1 ^3A1 -124.1626143848 2 ^3A1 -124.1326970345 3 ^3A1 -124.1224368256 1 ^1B1 -124.2427835509 2 ^1B1 -124.0223123214 3 ^1B1 -123.9960846855 1 ^3B1 -124.3537334640 2 ^3B1 -124.0412000198 3 ^3B1 -124.0230195761 1 ^1B2 -124.2427835509 2 ^1B2 -124.0223123214 3 ^1B2 -123.9960846855 1 ^3B2 -124.3537334640 2 ^3B2 -124.0412000198 3 ^3B2 -124.0230195761 1 ^1A2 -124.1149227587 2 ^1A2 -124.1142364667 3 ^1A2 -123.8484391038 1 ^3A2 -124.1224372332 2 ^3A2 -124.1148491840 3 ^3A2 -123.8475063971 Total SCF energy: -124.1332320325 Total RSTAR energy: -124.4709425128 Total CCSD energy: -124.4757267962 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3634820 | 9.89085 | 79775.077 | 94.80 | | ^1A1 | 2 | 0.3655170 | 9.94622 | 80221.702 | 87.31 | | ^1A1 | 3 | 0.4089690 | 11.12861 | 89758.316 | 85.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3155842 | 8.58748 | 69262.726 | 99.02 | | ^3A1 | 2 | 0.3489235 | 9.49469 | 76579.860 | 97.86 | | ^3A1 | 3 | 0.3619315 | 9.84866 | 79434.780 | 97.73 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2293534 | 6.24102 | 50337.257 | 94.51 | | ^1B1 | 2 | 0.4466165 | 12.15305 | 98021.001 | 89.81 | | ^1B1 | 3 | 0.4833173 | 13.15173 | 106075.874 | 89.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1245689 | 3.38969 | 27339.712 | 99.47 | | ^3B1 | 2 | 0.4376294 | 11.90850 | 96048.560 | 98.64 | | ^3B1 | 3 | 0.4547609 | 12.37467 | 99808.484 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2293534 | 6.24102 | 50337.257 | 94.51 | | ^1B2 | 2 | 0.4466165 | 12.15305 | 98021.001 | 89.81 | | ^1B2 | 3 | 0.4833173 | 13.15173 | 106075.874 | 89.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1245689 | 3.38969 | 27339.712 | 99.47 | | ^3B2 | 2 | 0.4376294 | 11.90850 | 96048.560 | 98.64 | | ^3B2 | 3 | 0.4547609 | 12.37467 | 99808.484 | 97.61 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3655173 | 9.94623 | 80221.781 | 83.36 | | ^1A2 | 2 | 0.3726007 | 10.13898 | 81776.399 | 93.20 | | ^1A2 | 3 | 0.4312863 | 11.73590 | 94656.400 | 17.79 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3619312 | 9.84865 | 79434.706 | 97.73 | | ^3A2 | 2 | 0.3627001 | 9.86957 | 79603.464 | 93.08 | | ^3A2 | 3 | 0.4172947 | 11.35517 | 91585.591 | 42.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1122447965 2 ^1A1 -124.1102098232 3 ^1A1 -124.0667578145 1 ^3A1 -124.1601425910 2 ^3A1 -124.1268032769 3 ^3A1 -124.1137953037 1 ^1B1 -124.2463733767 2 ^1B1 -124.0291102518 3 ^1B1 -123.9924095458 1 ^3B1 -124.3511578993 2 ^3B1 -124.0380973503 3 ^3B1 -124.0209658770 1 ^1B2 -124.2463733767 2 ^1B2 -124.0291102518 3 ^1B2 -123.9924095458 1 ^3B2 -124.3511578993 2 ^3B2 -124.0380973503 3 ^3B2 -124.0209658770 1 ^1A2 -124.1102094632 2 ^1A2 -124.1031261026 3 ^1A2 -124.0444404978 1 ^3A2 -124.1137956422 2 ^3A2 -124.1130267218 3 ^3A2 -124.0584321350 Total SCF energy: -124.1332320325 Total RSTAR energy: -124.4757267962 Total CC3 energy: -124.4894821871 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3538425 | 9.62854 | 77659.454 | 92.64 | | ^1A1 | 2 | 0.3544224 | 9.64432 | 77786.726 | 78.86 | | ^1A1 | 3 | 0.3973615 | 10.81276 | 87210.764 | 77.93 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3093049 | 8.41662 | 67884.584 | 98.68 | | ^3A1 | 2 | 0.3439477 | 9.35929 | 75487.785 | 96.39 | | ^3A1 | 3 | 0.3550929 | 9.66257 | 77933.875 | 96.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2276337 | 6.19423 | 49959.821 | 93.71 | | ^1B1 | 2 | 0.4385980 | 11.93486 | 96261.125 | 84.75 | | ^1B1 | 3 | 0.4687784 | 12.75611 | 102884.972 | 78.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1255775 | 3.41714 | 27561.085 | 99.35 | | ^3B1 | 2 | 0.4328679 | 11.77893 | 95003.512 | 96.85 | | ^3B1 | 3 | 0.4401225 | 11.97634 | 96595.715 | 91.71 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2276337 | 6.19423 | 49959.821 | 93.71 | | ^1B2 | 2 | 0.4385980 | 11.93486 | 96261.125 | 84.75 | | ^1B2 | 3 | 0.4687784 | 12.75611 | 102884.972 | 78.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1255775 | 3.41714 | 27561.085 | 99.35 | | ^3B2 | 2 | 0.4328679 | 11.77893 | 95003.512 | 96.85 | | ^3B2 | 3 | 0.4401225 | 11.97634 | 96595.715 | 91.71 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3544206 | 9.64428 | 77786.334 | 72.14 | | ^1A2 | 2 | 0.3637071 | 9.89697 | 79824.471 | 88.50 | | ^1A2 | 3 | 0.3999042 | 10.88195 | 87768.819 | 22.68 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3480263 | 9.47028 | 76382.951 | 80.09 | | ^3A2 | 2 | 0.3550875 | 9.66242 | 77932.696 | 96.12 | | ^3A2 | 3 | 0.3820240 | 10.39540 | 83844.582 | 72.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1356396779 2 ^1A1 -124.1350597827 3 ^1A1 -124.0921207064 1 ^3A1 -124.1801772630 2 ^3A1 -124.1455345259 3 ^3A1 -124.1343893201 1 ^1B1 -124.2618484906 2 ^1B1 -124.0508842259 3 ^1B1 -124.0207037587 1 ^3B1 -124.3639046415 2 ^3B1 -124.0566143334 3 ^3B1 -124.0493597219 1 ^1B2 -124.2618484906 2 ^1B2 -124.0508842259 3 ^1B2 -124.0207037587 1 ^3B2 -124.3639046415 2 ^3B2 -124.0566143334 3 ^3B2 -124.0493597219 1 ^1A2 -124.1350615662 2 ^1A2 -124.1257751344 3 ^1A2 -124.0895780180 1 ^3A2 -124.1414558517 2 ^3A2 -124.1343946958 3 ^3A2 -124.1074581584 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 15020.379 1599.074 Date and time (Linux) : Wed Oct 9 16:51:28 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 10 minutes 21 seconds Total wall time used in DALTON: 26 minutes 39 seconds Date and time (Linux) : Wed Oct 9 16:51:28 2019 Host name : nazare020.cluster