************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:44:16 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 0.69 seconds Total CPU time used in HERMIT: 0.73 seconds Total wall time used in HERMIT: 0.20 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 15:44:16 2019 Host name : nazare087.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 -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 0.23 seconds WALL time used in FORMSUP is 0.05 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 : 0.395 0.087 .-----------------------------------. | --- 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 15:44:16 2019 Host name : nazare087.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 : 0.45 seconds Total wall time used in SIRIUS : 0.10 seconds Date and time (Linux) : Wed Oct 9 15:44:16 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4892851657162538 Iter. 1: Coupled cluster CC2 energy : -124.4889268376648062 Iter. 2: Coupled cluster CC2 energy : -124.4942525547644294 Iter. 3: Coupled cluster CC2 energy : -124.4966502794776488 Iter. 4: Coupled cluster CC2 energy : -124.4966412341780995 Iter. 5: Coupled cluster CC2 energy : -124.4966420494039170 Iter. 6: Coupled cluster CC2 energy : -124.4966681659071241 Iter. 7: Coupled cluster CC2 energy : -124.4966706402619963 Iter. 8: Coupled cluster CC2 energy : -124.4966692474463343 Iter. 9: Coupled cluster CC2 energy : -124.4966692094933052 Iter. 10: Coupled cluster CC2 energy : -124.4966692434470161 Iter. 11: Coupled cluster CC2 energy : -124.4966692302255638 Iter. 12: Coupled cluster CC2 energy : -124.4966692329230114 CC2 energy converged to within 0.10D-07 is -124.496669232923 Final 2-norm of the CC vector function: 1.52686307D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1332320325 Total MP2 energy: -124.4892851657 Total CC2 energy: -124.4966692329 +--------------------------------------------+ ! 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: 27462 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3533042562 9.6138978584 2 0.3558109184 9.6821076067 3 0.3944680320 10.7340211773 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.143364976726943 @@ 1 2 -124.140858314521807 @@ 1 3 -124.102201200923616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9547 % Double Excitation Contribution : 5.0453 % ||T1||/||T2|| : 4.3383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.746100 | | 2 2 | 1 1 | 136 | | 0.390216 | | 3 3 | 1 1 | 151 | | 0.390216 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.052319 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.087598 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.052318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.194889 Printed all double excitations greater than 0.044923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3675 % Double Excitation Contribution : 6.6325 % ||T1||/||T2|| : 3.7520 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 | 136 | | 0.653411 | | 3 3 | 1 1 | 151 | | -0.653432 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.086362 | | 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.052440 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.086364 | | 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.052442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9351 Printed all single excitations greater than 0.193254 Printed all double excitations greater than 0.051507 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9539 % Double Excitation Contribution : 7.0461 % ||T1||/||T2|| : 3.6321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | -0.413007 | | 1 1 | 2 5 | 110 | | -0.392840 | | 2 2 | 1 1 | 136 | | 0.518991 | | 3 3 | 1 1 | 151 | | 0.518993 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.072692 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.121723 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.072693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9429 Printed all single excitations greater than 0.192825 Printed all double excitations greater than 0.053089 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.109 Start vector guessed from diagonal ... selected element no.110 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3084165073 8.3924400768 2 0.3380396457 9.1985266770 3 0.3482993499 9.4777074311 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.188252725623599 @@ 1 2 -124.158629587233861 @@ 1 3 -124.148369882991304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3600 % Double Excitation Contribution (+/-): 0.1900 % / 0.4501 % ||T1||/||T2|| : 12.4596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.900723 | | 1 1 | 3 5 | 111 | | 0.384602 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022048 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.020268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.016000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.1985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7314 % Double Excitation Contribution (+/-): 1.1350 % / 1.1336 % ||T1||/||T2|| : 6.5636 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 | 136 | | 0.658061 | | 3 3 | 1 1 | 151 | | 0.657973 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.063856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.197718 Printed all double excitations greater than 0.030123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5169 % Double Excitation Contribution (+/-): 0.7010 % / 1.7821 % ||T1||/||T2|| : 6.2668 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 | 136 | | 0.666132 | | 3 3 | 1 1 | 151 | | -0.666072 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.072680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031516 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272937954 6.1849787947 2 0.4483489388 12.2001952328 3 0.4739280816 12.8962391159 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.269375437538500 @@ 2 2 -124.048320294161442 @@ 2 3 -124.022741151338124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8848 % Double Excitation Contribution : 3.1152 % ||T1||/||T2|| : 5.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.939068 | | 2 1 | 2 5 | 62 | | 0.238379 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.040377 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048105 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.057105 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.036542 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045202 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1400 % Double Excitation Contribution : 3.8600 % ||T1||/||T2|| : 4.9907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.244745 | | 2 1 | 1 5 | 61 | | -0.277290 | | 2 1 | 2 5 | 62 | | 0.893955 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.050967 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.107172 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042232 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.045073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3493 % Double Excitation Contribution : 6.6507 % ||T1||/||T2|| : 3.7465 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 | 76 | | -0.286522 | | 2 1 | 1 4 | 46 | | 0.842580 | | 2 1 | 2 4 | 47 | | 0.218004 | | 2 1 | 2 5 | 62 | | 0.277608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070786 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.087619 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.081296 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.056326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193235 Printed all double excitations greater than 0.051578 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1168788318 3.1804347995 2 0.4295645360 11.6890456329 3 0.4475826413 12.1793432181 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.379790401073208 @@ 2 2 -124.067104696890809 @@ 2 3 -124.049086591622569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6682 % Double Excitation Contribution (+/-): 0.0769 % / 0.2549 % ||T1||/||T2|| : 17.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.924767 | | 2 1 | 2 5 | 62 | | 0.366408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.011561 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199668 Printed all double excitations greater than 0.011521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7802 % Double Excitation Contribution (+/-): 0.3690 % / 0.8508 % ||T1||/||T2|| : 8.9989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.561815 | | 2 1 | 1 5 | 61 | | -0.300372 | | 2 1 | 2 5 | 62 | | 0.731777 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023417 | | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.030115 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.028167 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.031065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2343 % Double Excitation Contribution (+/-): 0.4716 % / 1.2940 % ||T1||/||T2|| : 7.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.718511 | | 2 1 | 2 4 | 47 | | 0.251346 | | 2 1 | 1 5 | 61 | | 0.211970 | | 2 1 | 2 5 | 62 | | -0.574411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.031371 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.029137 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.031157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026576 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2272937954 6.1849787947 2 0.4483489388 12.2001952328 3 0.4739280816 12.8962391159 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.269375437538486 @@ 3 2 -124.048320294161442 @@ 3 3 -124.022741151338124 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8848 % Double Excitation Contribution : 3.1152 % ||T1||/||T2|| : 5.5768 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.939068 | | 3 1 | 2 5 | 62 | | 0.238379 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.040377 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.048105 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.057105 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.036542 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045202 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.045202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.196860 Printed all double excitations greater than 0.035300 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1400 % Double Excitation Contribution : 3.8600 % ||T1||/||T2|| : 4.9907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.244745 | | 3 1 | 1 5 | 61 | | -0.277290 | | 3 1 | 2 5 | 62 | | 0.893955 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.050967 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.107172 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042232 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.045073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.196102 Printed all double excitations greater than 0.039294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3493 % Double Excitation Contribution : 6.6507 % ||T1||/||T2|| : 3.7465 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 | 82 | | -0.286522 | | 3 1 | 1 4 | 46 | | 0.842580 | | 3 1 | 2 4 | 47 | | 0.218004 | | 3 1 | 2 5 | 62 | | 0.277608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.070786 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.081296 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.087619 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.056326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.193235 Printed all double excitations greater than 0.051578 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 61 Start vector guessed from diagonal ... selected element no. 62 Start vector guessed from diagonal ... selected element no. 46 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1168788318 3.1804347995 2 0.4295645360 11.6890456329 3 0.4475826413 12.1793432181 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.379790401073194 @@ 3 2 -124.067104696890809 @@ 3 3 -124.049086591622569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6682 % Double Excitation Contribution (+/-): 0.0769 % / 0.2549 % ||T1||/||T2|| : 17.3305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.924767 | | 3 1 | 2 5 | 62 | | 0.366408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.011561 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.012137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199668 Printed all double excitations greater than 0.011521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.6890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7802 % Double Excitation Contribution (+/-): 0.3690 % / 0.8508 % ||T1||/||T2|| : 8.9989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.561815 | | 3 1 | 1 5 | 61 | | -0.300372 | | 3 1 | 2 5 | 62 | | 0.731777 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.023417 | | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.031065 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.030115 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.028167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2343 % Double Excitation Contribution (+/-): 0.4716 % / 1.2940 % ||T1||/||T2|| : 7.4590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.718511 | | 3 1 | 2 4 | 47 | | 0.251346 | | 3 1 | 1 5 | 61 | | 0.211970 | | 3 1 | 2 5 | 62 | | -0.574411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.031157 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.031371 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.029137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026576 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3558108071 9.6821045774 2 0.3564970726 9.7007788109 3 0.6224612928 16.9380333931 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.140858425845281 @@ 4 2 -124.140172160372614 @@ 4 3 -123.874207940164496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9008 % Double Excitation Contribution : 8.0992 % ||T1||/||T2|| : 3.3685 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 | 46 | | 0.648269 | | 3 2 | 1 1 | 31 | | 0.648269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.082030 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082030 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.089333 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.191730 Printed all double excitations greater than 0.056918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5162 % Double Excitation Contribution : 7.4838 % ||T1||/||T2|| : 3.5160 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 | 46 | | -0.650359 | | 3 2 | 1 1 | 31 | | 0.650359 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.078810 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.078810 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.078810 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.078810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9332 Printed all single excitations greater than 0.192371 Printed all double excitations greater than 0.054713 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7157 % Double Excitation Contribution : 8.2843 % ||T1||/||T2|| : 3.3273 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 | 46 | | 0.192315 | | 2 3 | 2 1 | 47 | | -0.642527 | | 3 2 | 1 1 | 31 | | 0.192315 | | 3 2 | 2 1 | 32 | | -0.642527 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | 0.087064 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | 0.087064 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | 0.079243 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | 0.079243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191537 Printed all double excitations greater than 0.057565 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3482987572 9.4776913020 2 0.3558720391 9.6837707842 3 0.6233972075 16.9635009297 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.148370475725130 @@ 4 2 -124.140797193870270 @@ 4 3 -123.873272025387308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5169 % Double Excitation Contribution (+/-): 0.7010 % / 1.7821 % ||T1||/||T2|| : 6.2667 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 | 46 | | 0.666103 | | 3 2 | 1 1 | 31 | | 0.666103 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.034467 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034467 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038216 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9448 Printed all single excitations greater than 0.197501 Printed all double excitations greater than 0.031516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2774 % Double Excitation Contribution (+/-): 0.7288 % / 1.9938 % ||T1||/||T2|| : 5.9775 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 | 46 | | -0.667158 | | 3 2 | 1 1 | 31 | | 0.667158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036631 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036631 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.044158 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9470 Printed all single excitations greater than 0.197259 Printed all double excitations greater than 0.033000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9446 % Double Excitation Contribution (+/-): 0.9405 % / 2.1149 % ||T1||/||T2|| : 5.6328 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 | 47 | | -0.664518 | | 3 2 | 2 1 | 32 | | -0.664518 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | -0.035243 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.044506 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.044506 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.040458 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | 0.035243 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.040458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.196921 Printed all double excitations greater than 0.034959 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.4966692329230114 Iter. 1: Coupled cluster CCSD energy : -124.4900853746952407 Iter. 2: Coupled cluster CCSD energy : -124.4986323167906619 Iter. 3: Coupled cluster CCSD energy : -124.5019576309115052 Iter. 4: Coupled cluster CCSD energy : -124.5013706178348940 Iter. 5: Coupled cluster CCSD energy : -124.5014359877372669 Iter. 6: Coupled cluster CCSD energy : -124.5013840764721351 Iter. 7: Coupled cluster CCSD energy : -124.5013759546301486 Iter. 8: Coupled cluster CCSD energy : -124.5013740173726688 Iter. 9: Coupled cluster CCSD energy : -124.5013740652014320 Iter. 10: Coupled cluster CCSD energy : -124.5013734427053009 Iter. 11: Coupled cluster CCSD energy : -124.5013734489390487 CCSD energy converged to within 0.10D-07 is -124.501373448939 Final 2-norm of the CC vector function: 4.40118766D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1332320325 Total RSTAR energy: -124.4966692329 Total CCSD energy: -124.5013734489 +--------------------------------------------+ ! 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: 27462 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 0.3634788782 9.8907634060 2 0.3656901165 9.9509342617 3 0.4093711454 11.1395555217 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.137894570772175 @@ 1 2 -124.135683332443676 @@ 1 3 -124.092002303548540 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 : 94.8479 % Double Excitation Contribution : 5.1521 % ||T1||/||T2|| : 4.2906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.856208 | | 1 1 | 2 5 | 110 | | 0.260393 | | 2 2 | 1 1 | 136 | | 0.230752 | | 3 3 | 1 1 | 151 | | 0.230753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.068006 | | 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.046162 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.073241 | | 1 1 1 1 | 6 1 5 5 | 114 109 | 6550 | -0.045490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.194780 Printed all double excitations greater than 0.045397 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.6559 % Double Excitation Contribution : 12.3441 % ||T1||/||T2|| : 2.6648 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 | 136 | | 0.629237 | | 3 3 | 1 1 | 151 | | -0.629237 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.135778 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.104501 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.135778 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.104501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9223 Printed all single excitations greater than 0.187249 Printed all double excitations greater than 0.070268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.1396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.2756 % Double Excitation Contribution : 13.7244 % ||T1||/||T2|| : 2.5072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | -0.758552 | | 2 2 | 1 1 | 136 | | 0.339512 | | 3 3 | 1 1 | 151 | | 0.339512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.076006 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.125801 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.166105 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.125801 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.166105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9479 Printed all single excitations greater than 0.185769 Printed all double excitations greater than 0.074093 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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 0.3154793708 8.5846303690 2 0.3488392311 9.4923983441 3 0.3618561999 9.8466080830 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.185894078144429 @@ 1 2 -124.152534217869672 @@ 1 3 -124.139517249083326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0266 % Double Excitation Contribution (+/-): 0.1933 % / 0.7801 % ||T1||/||T2|| : 10.0862 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.903959 | | 1 1 | 3 5 | 111 | | 0.385180 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027961 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.032159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199024 Printed all double excitations greater than 0.019732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8704 % Double Excitation Contribution (+/-): 0.8461 % / 1.2836 % ||T1||/||T2|| : 6.7791 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 | 136 | | 0.659256 | | 3 3 | 1 1 | 151 | | 0.659256 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.041594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9333 Printed all single excitations greater than 0.197859 Printed all double excitations greater than 0.029187 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7465 % Double Excitation Contribution (+/-): 0.5934 % / 1.6601 % ||T1||/||T2|| : 6.5860 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 | 136 | | 0.665011 | | 3 3 | 1 1 | 151 | | -0.665011 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9418 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.030023 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2284476439 6.2163766112 2 0.4463878840 12.1468322186 3 0.4828542901 13.1391336048 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.272925804996717 @@ 2 2 -124.054985564924294 @@ 2 3 -124.018519158858879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5821 % Double Excitation Contribution : 5.4179 % ||T1||/||T2|| : 4.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.927070 | | 2 1 | 2 5 | 62 | | 0.243656 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086883 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102409 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050008 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063913 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9873 % Double Excitation Contribution : 10.0127 % ||T1||/||T2|| : 2.9979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.200830 | | 2 1 | 1 5 | 61 | | -0.262766 | | 2 1 | 2 5 | 62 | | 0.876719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.064702 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.230309 | | 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072886 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.083062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189723 Printed all double excitations greater than 0.063286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9775 % Double Excitation Contribution : 10.0225 % ||T1||/||T2|| : 2.9963 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 | 76 | | -0.320569 | | 2 1 | 1 4 | 46 | | 0.826480 | | 2 1 | 2 4 | 47 | | 0.226027 | | 2 1 | 2 5 | 62 | | 0.204463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099858 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.068985 | | 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.063402 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.065039 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.109248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063317 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1238957655 3.3713752778 2 0.4374095434 11.9025191416 3 0.4545245882 12.3682432024 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.377477683408642 @@ 2 2 -124.063963905575974 @@ 2 3 -124.046848860736887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4759 % Double Excitation Contribution (+/-): 0.0752 % / 0.4489 % ||T1||/||T2|| : 13.7774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.923786 | | 2 1 | 2 5 | 62 | | 0.366350 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022970 | | 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014516 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6503 % Double Excitation Contribution (+/-): 0.2700 % / 1.0797 % ||T1||/||T2|| : 8.5494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.461445 | | 2 1 | 1 5 | 61 | | -0.325312 | | 2 1 | 2 5 | 62 | | 0.792694 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038375 | | 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032740 | | 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035081 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.025001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6342 % Double Excitation Contribution (+/-): 0.4077 % / 1.9581 % ||T1||/||T2|| : 6.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.791610 | | 2 1 | 2 4 | 47 | | 0.273779 | | 2 1 | 2 5 | 62 | | -0.463558 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.031048 | | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.030996 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.035927 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.036186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030763 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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 0.2284476439 6.2163766112 2 0.4463878840 12.1468322186 3 0.4828542901 13.1391336048 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.272925804996717 @@ 3 2 -124.054985564924309 @@ 3 3 -124.018519158858879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5821 % Double Excitation Contribution : 5.4179 % ||T1||/||T2|| : 4.1782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.927070 | | 3 1 | 2 5 | 62 | | 0.243656 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.086883 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102409 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050008 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063913 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9873 % Double Excitation Contribution : 10.0127 % ||T1||/||T2|| : 2.9979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.200830 | | 3 1 | 1 5 | 61 | | -0.262766 | | 3 1 | 2 5 | 62 | | 0.876719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.064702 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.230309 | | 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072886 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.083062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.189723 Printed all double excitations greater than 0.063286 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.1391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9775 % Double Excitation Contribution : 10.0225 % ||T1||/||T2|| : 2.9963 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 | 82 | | -0.320569 | | 3 1 | 1 4 | 46 | | 0.826480 | | 3 1 | 2 4 | 47 | | 0.226027 | | 3 1 | 2 5 | 62 | | 0.204463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.099858 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.068985 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109248 | | 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.063402 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.065039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.189713 Printed all double excitations greater than 0.063317 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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 0.1238957655 3.3713752778 2 0.4374095434 11.9025191416 3 0.4545245882 12.3682432024 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.377477683408657 @@ 3 2 -124.063963905575974 @@ 3 3 -124.046848860736901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4759 % Double Excitation Contribution (+/-): 0.0752 % / 0.4489 % ||T1||/||T2|| : 13.7774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.923786 | | 3 1 | 2 5 | 62 | | 0.366350 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022970 | | 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.014516 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6503 % Double Excitation Contribution (+/-): 0.2700 % / 1.0797 % ||T1||/||T2|| : 8.5494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.461445 | | 3 1 | 1 5 | 61 | | -0.325312 | | 3 1 | 2 5 | 62 | | 0.792694 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038375 | | 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.032740 | | 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035081 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.025001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.198646 Printed all double excitations greater than 0.023235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6342 % Double Excitation Contribution (+/-): 0.4077 % / 1.9581 % ||T1||/||T2|| : 6.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.791610 | | 3 1 | 2 4 | 47 | | 0.273779 | | 3 1 | 2 5 | 62 | | -0.463558 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.031048 | | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.030996 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.035927 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.036186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.197620 Printed all double excitations greater than 0.030763 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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 0.3656905384 9.9509457434 2 0.3725384607 10.1372871860 3 0.4325595251 11.7705434310 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.135682910501870 @@ 4 2 -124.128834988279664 @@ 4 3 -124.068813923843805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8575 % Double Excitation Contribution : 16.1425 % ||T1||/||T2|| : 2.2792 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 | 46 | | 0.615461 | | 3 2 | 1 1 | 31 | | 0.615461 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.265663 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.102218 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.102218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9214 Printed all single excitations greater than 0.183148 Printed all double excitations greater than 0.080355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2334 % Double Excitation Contribution : 6.7666 % ||T1||/||T2|| : 3.7119 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 | 46 | | -0.651606 | | 3 2 | 1 1 | 31 | | 0.651606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056933 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056933 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056933 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9285 Printed all single excitations greater than 0.193115 Printed all double excitations greater than 0.052025 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.4571 % Double Excitation Contribution : 82.5429 % ||T1||/||T2|| : 0.4599 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 | 46 | | 0.204735 | | 3 2 | 1 1 | 31 | | 0.204735 | | 4 1 | 1 5 | 25 | | 0.283179 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.787976 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.293662 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.293662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.083563 Printed all double excitations greater than 0.181706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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 0.3618558617 9.8465988818 2 0.3629485443 9.8763322861 3 0.4184414054 11.3863698506 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.139517587222628 @@ 4 2 -124.138424904687525 @@ 4 3 -124.082932043580257 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7465 % Double Excitation Contribution (+/-): 0.5934 % / 1.6601 % ||T1||/||T2|| : 6.5859 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 | 46 | | 0.665007 | | 3 2 | 1 1 | 31 | | 0.665007 | +-----------------------------------------------------------------------------+ | 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.007250 | | 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.007223 | | 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.011727 | | 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014671 | | 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.006665 | | 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.006836 | | 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.006614 | | 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006948 | | 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015424 | | 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006992 | | 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015424 | | 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006992 | | 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006948 | | 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.007250 | | 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.007223 | | 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.006665 | | 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.011727 | | 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014671 | | 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.006836 | | 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.006614 | | 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007559 | | 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.008057 | | 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006814 | | 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.010082 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.024972 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.024600 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.026808 | | 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.023081 | | 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010301 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | 0.008390 | | 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.013099 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.007766 | | 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.010608 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022494 | | 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.007466 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010194 | | 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.013984 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011824 | | 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.014764 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.010145 | | 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.011345 | | 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.011528 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008946 | | 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006531 | | 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | -0.008367 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | -0.006060 | | 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | 0.008665 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.014288 | | 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.019897 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.010579 | | 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.013534 | | 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.006620 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022494 | | 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.007466 | | 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.013984 | | 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.014764 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027758 | | 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.008178 | | 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017192 | | 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.020168 | | 4 1 1 1 | 3 19 4 5 | 21 127 | (-) 19245 | 0.006523 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.010145 | | 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.011345 | | 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.011528 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008946 | | 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006531 | | 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | -0.008367 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.008307 | | 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011824 | | 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007559 | | 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.008290 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.008307 | | 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.008057 | | 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006814 | | 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.010082 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.024972 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.024600 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.026808 | | 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.023081 | | 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010301 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | 0.008390 | | 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.013099 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.007766 | | 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.010608 | | 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010194 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | -0.006060 | | 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | 0.008665 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.014288 | | 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.019897 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.010579 | | 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.013534 | | 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.006620 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027758 | | 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.008178 | | 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017192 | | 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.020168 | | 2 1 3 1 | 6 4 1 4 | 51 85 | (-) 16755 | 0.006523 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.007500 | | 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.008290 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.007500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.197734 Printed all double excitations greater than 0.006005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3616 % Double Excitation Contribution (+/-): 0.6672 % / 5.9712 % ||T1||/||T2|| : 3.7502 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 | 46 | | -0.651950 | | 3 2 | 1 1 | 31 | | 0.651950 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.175016 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.069799 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.069799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9436 Printed all single excitations greater than 0.193248 Printed all double excitations greater than 0.051530 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3864 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.8180 % Double Excitation Contribution (+/-): 1.1829 % / 57.9991 % ||T1||/||T2|| : 0.8305 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 | 46 | | -0.431595 | | 3 2 | 1 1 | 31 | | 0.431595 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.650089 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.255325 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.255325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.127778 Printed all double excitations greater than 0.153860 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster RSTAR energy : -124.5013734489390487 Iter. 1: Coupled cluster CC3 energy : -124.5151955718067001 Iter. 2: Coupled cluster CC3 energy : -124.5145434070081905 Iter. 3: Coupled cluster CC3 energy : -124.5152662318674999 Iter. 4: Coupled cluster CC3 energy : -124.5155280974826582 Iter. 5: Coupled cluster CC3 energy : -124.5155033181844573 Iter. 6: Coupled cluster CC3 energy : -124.5154945407184499 Iter. 7: Coupled cluster CC3 energy : -124.5154976515682250 Iter. 8: Coupled cluster CC3 energy : -124.5154967268344421 Iter. 9: Coupled cluster CC3 energy : -124.5154967491763642 Iter. 10: Coupled cluster CC3 energy : -124.5154967390312351 Iter. 11: Coupled cluster CC3 energy : -124.5154967032387674 Iter. 12: Coupled cluster CC3 energy : -124.5154966936731853 CC3 energy converged to within 0.10D-07 is -124.515496693673 Final 2-norm of the CC vector function: 2.27101489D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.1332320325 Total RSTAR energy: -124.5013734489 Total CC3 energy: -124.5154966937 +--------------------------------------------+ ! 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: 27462 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= 0.409371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3532603126 9.6127020918 2 0.3536452244 9.6231760741 3 0.3970926768 10.8054413943 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.162236381089812 @@ 1 2 -124.161851469312708 @@ 1 3 -124.118404016914084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6127 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5673 % Double Excitation Contribution : 7.4327 % ||T1||/||T2|| : 3.5290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.848691 | | 1 1 | 2 5 | 110 | | 0.209983 | | 2 2 | 1 1 | 136 | | 0.244893 | | 3 3 | 1 1 | 151 | | 0.244893 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074264 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076164 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.068004 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.068004 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.066006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.192424 Printed all double excitations greater than 0.054526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1126 % Double Excitation Contribution : 21.8874 % ||T1||/||T2|| : 1.8891 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 | 136 | | 0.589337 | | 2 2 | 2 1 | 137 | | 0.182993 | | 3 3 | 1 1 | 151 | | -0.589337 | | 3 3 | 2 1 | 152 | | -0.182993 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.199797 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.149449 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.199797 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.149449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.176763 Printed all double excitations greater than 0.093568 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5211 % Double Excitation Contribution : 22.4789 % ||T1||/||T2|| : 1.8570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | -0.716729 | | 2 2 | 1 1 | 136 | | 0.324735 | | 3 3 | 1 1 | 151 | | 0.324735 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.190001 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.201835 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.190001 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.201835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9372 Printed all single excitations greater than 0.176092 Printed all double excitations greater than 0.094824 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= 0.397093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353356 9.615315 2 0.353734 9.625590 3 0.397176 10.807708 Converged root to diff. -0.000083 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.118320702588477 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5846 % Double Excitation Contribution : 7.4154 % ||T1||/||T2|| : 3.5335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.848715 | | 1 1 | 2 5 | 110 | | 0.210392 | | 2 2 | 1 1 | 136 | | 0.244858 | | 3 3 | 1 1 | 151 | | 0.244858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074225 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076147 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.067862 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067862 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.065680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.192442 Printed all double excitations greater than 0.054462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.1613 % Double Excitation Contribution : 21.8387 % ||T1||/||T2|| : 1.8918 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 | 136 | | 0.589534 | | 2 2 | 2 1 | 137 | | 0.183024 | | 3 3 | 1 1 | 151 | | -0.589534 | | 3 3 | 2 1 | 152 | | -0.183024 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.199568 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.149330 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.199568 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.149330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9415 Printed all single excitations greater than 0.176818 Printed all double excitations greater than 0.093464 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8077 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5666 % Double Excitation Contribution : 22.4334 % ||T1||/||T2|| : 1.8595 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 110 | | -0.716602 | | 2 2 | 1 1 | 136 | | 0.325256 | | 3 3 | 1 1 | 151 | | 0.325256 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.189754 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.201687 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.189754 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.201687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9373 Printed all single excitations greater than 0.176144 Printed all double excitations greater than 0.094728 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= 0.353734 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353683 9.624210 2 0.354038 9.633871 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= 0.354038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353682 9.624168 2 0.354038 9.633857 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.161458947154557 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6485 % Double Excitation Contribution : 7.3515 % ||T1||/||T2|| : 3.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.848840 | | 1 1 | 2 5 | 110 | | 0.211783 | | 2 2 | 1 1 | 136 | | 0.244719 | | 3 3 | 1 1 | 151 | | 0.244719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074162 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076175 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.067253 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067253 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.064590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192508 Printed all double excitations greater than 0.054227 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.4465 % Double Excitation Contribution : 21.5535 % ||T1||/||T2|| : 1.9078 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 | 136 | | 0.590738 | | 2 2 | 2 1 | 137 | | 0.183235 | | 3 3 | 1 1 | 151 | | -0.590738 | | 3 3 | 2 1 | 152 | | -0.183235 | +-----------------------------------------------------------------------------+ | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.197741 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.148077 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.197741 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.148077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9419 Printed all single excitations greater than 0.177140 Printed all double excitations greater than 0.092852 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353684 9.624218 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.161813185140360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6485 % Double Excitation Contribution : 7.3515 % ||T1||/||T2|| : 3.5500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.848840 | | 1 1 | 2 5 | 110 | | 0.211783 | | 2 2 | 1 1 | 136 | | 0.244719 | | 3 3 | 1 1 | 151 | | 0.244719 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.074162 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076175 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.067253 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067253 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.064590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.192508 Printed all double excitations greater than 0.054227 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 54759 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= 0.361856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3088994746 8.4055822852 2 0.3436810095 9.3520359947 3 0.3548333817 9.6555074786 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.206597219087996 @@ 1 2 -124.171815684192026 @@ 1 3 -124.160663312022777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.2788 % / 1.0519 % ||T1||/||T2|| : 8.6110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.908303 | | 1 1 | 3 5 | 111 | | 0.375034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029369 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3787 % Double Excitation Contribution (+/-): 1.6947 % / 1.9266 % ||T1||/||T2|| : 5.1589 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 | 136 | | 0.651843 | | 2 2 | 2 1 | 137 | | 0.202416 | | 3 3 | 1 1 | 151 | | 0.651843 | | 3 3 | 2 1 | 152 | | 0.202416 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196345 Printed all double excitations greater than 0.038059 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1127 % Double Excitation Contribution (+/-): 0.9801 % / 2.9072 % ||T1||/||T2|| : 4.9724 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 | 136 | | 0.657169 | | 2 2 | 2 1 | 137 | | 0.201941 | | 3 3 | 1 1 | 151 | | -0.657169 | | 3 3 | 2 1 | 152 | | -0.201941 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.083744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196074 Printed all double excitations greater than 0.039433 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= 0.354833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308923 8.406225 2 0.343704 9.352655 3 0.354861 9.656265 Converged root to diff. -0.000028 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.160635479112543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6693 % Double Excitation Contribution (+/-): 0.2788 % / 1.0518 % ||T1||/||T2|| : 8.6111 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.908301 | | 1 1 | 3 5 | 111 | | 0.375033 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029369 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198665 Printed all double excitations greater than 0.023071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3842 % Double Excitation Contribution (+/-): 1.6912 % / 1.9246 % ||T1||/||T2|| : 5.1630 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 | 136 | | 0.651863 | | 2 2 | 2 1 | 137 | | 0.202429 | | 3 3 | 1 1 | 151 | | 0.651863 | | 3 3 | 2 1 | 152 | | 0.202429 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196351 Printed all double excitations greater than 0.038031 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.6563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1187 % Double Excitation Contribution (+/-): 0.9788 % / 2.9025 % ||T1||/||T2|| : 4.9764 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 | 136 | | 0.657195 | | 2 2 | 2 1 | 137 | | 0.201941 | | 3 3 | 1 1 | 151 | | -0.657195 | | 3 3 | 2 1 | 152 | | -0.201941 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.083608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.196080 Printed all double excitations greater than 0.039402 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= 0.343704 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.308986 8.407934 2 0.343721 9.353131 Converged root to diff. -0.000017 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.171775434454887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6713 % Double Excitation Contribution (+/-): 0.2783 % / 1.0503 % ||T1||/||T2|| : 8.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.908293 | | 1 1 | 3 5 | 111 | | 0.375054 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029358 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023053 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3948 % Double Excitation Contribution (+/-): 1.6837 % / 1.9215 % ||T1||/||T2|| : 5.1708 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 | 136 | | 0.651903 | | 2 2 | 2 1 | 137 | | 0.202410 | | 3 3 | 1 1 | 151 | | 0.651903 | | 3 3 | 2 1 | 152 | | 0.202410 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.196362 Printed all double excitations greater than 0.037975 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309165 8.412814 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.309165 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.309165 8.412799 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 -124.206332026675526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6786 % Double Excitation Contribution (+/-): 0.2764 % / 1.0450 % ||T1||/||T2|| : 8.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 109 | | 0.908249 | | 1 1 | 3 5 | 111 | | 0.375235 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029336 | | 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.033944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198674 Printed all double excitations greater than 0.022990 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.482854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259166737 6.1475054076 2 0.4378864333 11.9154959782 3 0.4678913399 12.7319710197 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.289580019968241 @@ 2 2 -124.077610260325386 @@ 2 3 -124.047605353729011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6431 % Double Excitation Contribution : 6.3569 % ||T1||/||T2|| : 3.8381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925273 | | 2 1 | 2 5 | 62 | | 0.233749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095016 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108983 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052373 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065638 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193539 Printed all double excitations greater than 0.050426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6087 % Double Excitation Contribution : 15.3913 % ||T1||/||T2|| : 2.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.317872 | | 2 1 | 1 5 | 61 | | -0.239753 | | 2 1 | 2 5 | 62 | | 0.813650 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081739 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241820 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086991 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081299 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.144826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.183966 Printed all double excitations greater than 0.078463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6421 % Double Excitation Contribution : 21.3579 % ||T1||/||T2|| : 1.9189 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 | 76 | | -0.215950 | | 2 1 | 1 4 | 46 | | 0.733228 | | 2 1 | 2 4 | 47 | | 0.204768 | | 2 1 | 2 5 | 62 | | 0.372205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101341 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.117484 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.130167 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.228900 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.116569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.177361 Printed all double excitations greater than 0.092429 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= 0.467891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225963 6.148767 2 0.437987 11.918241 3 0.468039 12.735976 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= 0.468039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225963 6.148756 2 0.437986 11.918217 3 0.468037 12.735942 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 -124.047459429969251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6492 % Double Excitation Contribution : 6.3508 % ||T1||/||T2|| : 3.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925278 | | 2 1 | 2 5 | 62 | | 0.233820 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094972 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108965 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052355 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065630 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6833 % Double Excitation Contribution : 15.3167 % ||T1||/||T2|| : 2.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.316674 | | 2 1 | 1 5 | 61 | | -0.240172 | | 2 1 | 2 5 | 62 | | 0.814488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081641 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241933 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.086209 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081369 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.143637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.184047 Printed all double excitations greater than 0.078273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7619 % Double Excitation Contribution : 21.2381 % ||T1||/||T2|| : 1.9257 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 | 76 | | -0.216679 | | 2 1 | 1 4 | 46 | | 0.734743 | | 2 1 | 2 4 | 47 | | 0.205182 | | 2 1 | 2 5 | 62 | | 0.370284 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101750 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.116740 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.129356 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.227754 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.115842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.177496 Printed all double excitations greater than 0.092170 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= 0.437986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226053 6.151212 2 0.438183 11.923555 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= 0.438183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226052 6.151198 2 0.438181 11.923525 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 -124.077315209556673 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6622 % Double Excitation Contribution : 6.3378 % ||T1||/||T2|| : 3.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925294 | | 2 1 | 2 5 | 62 | | 0.233971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094888 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108911 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052342 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065607 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193558 Printed all double excitations greater than 0.050350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8260 % Double Excitation Contribution : 15.1740 % ||T1||/||T2|| : 2.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | -0.314316 | | 2 1 | 1 5 | 61 | | -0.240954 | | 2 1 | 2 5 | 62 | | 0.816115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081605 | | 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242109 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.084675 | | 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081512 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.141355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.184202 Printed all double excitations greater than 0.077908 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226626 6.166805 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226625 6.166772 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 -124.288871990567415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7450 % Double Excitation Contribution : 6.2550 % ||T1||/||T2|| : 3.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925410 | | 2 1 | 2 5 | 62 | | 0.234960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094314 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108560 | | 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052128 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065475 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050020 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.454525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1244991796 3.3877950093 2 0.4324512821 11.7675979904 3 0.4394894335 11.9591158317 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.390997514097407 @@ 2 2 -124.083045411534457 @@ 2 3 -124.076007260155990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3274 % Double Excitation Contribution (+/-): 0.1012 % / 0.5713 % ||T1||/||T2|| : 12.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925881 | | 2 1 | 2 5 | 62 | | 0.359495 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026315 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7405 % Double Excitation Contribution (+/-): 0.7653 % / 2.4941 % ||T1||/||T2|| : 5.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.592480 | | 2 1 | 2 4 | 47 | | 0.209776 | | 2 1 | 1 5 | 61 | | -0.292761 | | 2 1 | 2 5 | 62 | | 0.686573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037822 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.043165 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.043935 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040811 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.037916 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.057009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5510 % Double Excitation Contribution (+/-): 2.0272 % / 6.4217 % ||T1||/||T2|| : 3.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.649906 | | 2 1 | 2 4 | 47 | | 0.222528 | | 2 1 | 2 5 | 62 | | -0.626505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.110220 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.137123 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.059588 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.127522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.191365 Printed all double excitations greater than 0.058134 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= 0.439489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124518 3.388313 2 0.432520 11.769473 3 0.439717 11.965300 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= 0.439717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124518 3.388307 2 0.432520 11.769479 3 0.439716 11.965289 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 -124.075780418200367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.1011 % / 0.5709 % ||T1||/||T2|| : 12.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925865 | | 2 1 | 2 5 | 62 | | 0.359545 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026311 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8258 % Double Excitation Contribution (+/-): 0.7423 % / 2.4319 % ||T1||/||T2|| : 5.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.587867 | | 2 1 | 2 4 | 47 | | 0.208135 | | 2 1 | 1 5 | 61 | | -0.293814 | | 2 1 | 2 5 | 62 | | 0.691205 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037404 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.041521 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.042173 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040972 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.037624 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.055078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7175 % Double Excitation Contribution (+/-): 1.9763 % / 6.3062 % ||T1||/||T2|| : 3.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.655831 | | 2 1 | 2 4 | 47 | | 0.224720 | | 2 1 | 2 5 | 62 | | -0.621059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.108263 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.135246 | | 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.058826 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.125318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057559 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= 0.432520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124525 3.388500 2 0.432549 11.770269 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 -124.082947242158625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3281 % Double Excitation Contribution (+/-): 0.1011 % / 0.5708 % ||T1||/||T2|| : 12.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925860 | | 2 1 | 2 5 | 62 | | 0.359561 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026312 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.016421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8295 % Double Excitation Contribution (+/-): 0.7412 % / 2.4293 % ||T1||/||T2|| : 5.5264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 46 | | 0.587949 | | 2 1 | 2 4 | 47 | | 0.208136 | | 2 1 | 1 5 | 61 | | -0.293790 | | 2 1 | 2 5 | 62 | | 0.691172 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037350 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.041485 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.042139 | | 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040964 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.037608 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.055053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124940 3.399784 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124940 3.399777 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 -124.390557169988014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.0978 % / 0.5558 % ||T1||/||T2|| : 12.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 61 | | 0.925562 | | 2 1 | 2 5 | 62 | | 0.360514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026041 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016170 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 24408 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= 0.482854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2259166737 6.1475054076 2 0.4378864333 11.9154959782 3 0.4678913399 12.7319710197 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.289580019968241 @@ 3 2 -124.077610260325372 @@ 3 3 -124.047605353729011 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6431 % Double Excitation Contribution : 6.3569 % ||T1||/||T2|| : 3.8381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925273 | | 3 1 | 2 5 | 62 | | 0.233749 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095016 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108983 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052373 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065638 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193539 Printed all double excitations greater than 0.050426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6087 % Double Excitation Contribution : 15.3913 % ||T1||/||T2|| : 2.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.317872 | | 3 1 | 1 5 | 61 | | -0.239753 | | 3 1 | 2 5 | 62 | | 0.813650 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081739 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241820 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.144826 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081299 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.086991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.183966 Printed all double excitations greater than 0.078463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6421 % Double Excitation Contribution : 21.3579 % ||T1||/||T2|| : 1.9189 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 | 82 | | -0.215950 | | 3 1 | 1 4 | 46 | | 0.733228 | | 3 1 | 2 4 | 47 | | 0.204768 | | 3 1 | 2 5 | 62 | | 0.372205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101341 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.117484 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.228900 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.130167 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.116569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.177361 Printed all double excitations greater than 0.092429 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= 0.467891 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225963 6.148767 2 0.437987 11.918241 3 0.468039 12.735976 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= 0.468039 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.225963 6.148756 2 0.437986 11.918217 3 0.468037 12.735942 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 -124.047459429969265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6492 % Double Excitation Contribution : 6.3508 % ||T1||/||T2|| : 3.8400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925278 | | 3 1 | 2 5 | 62 | | 0.233820 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094972 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108965 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052355 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065630 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193545 Printed all double excitations greater than 0.050402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6833 % Double Excitation Contribution : 15.3167 % ||T1||/||T2|| : 2.3513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.316674 | | 3 1 | 1 5 | 61 | | -0.240172 | | 3 1 | 2 5 | 62 | | 0.814488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081641 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.241933 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.143637 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081369 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.086209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.184047 Printed all double excitations greater than 0.078273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.7359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7619 % Double Excitation Contribution : 21.2381 % ||T1||/||T2|| : 1.9257 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 | 82 | | -0.216679 | | 3 1 | 1 4 | 46 | | 0.734743 | | 3 1 | 2 4 | 47 | | 0.205182 | | 3 1 | 2 5 | 62 | | 0.370284 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.101750 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.116740 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.227754 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.129356 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.115842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9338 Printed all single excitations greater than 0.177496 Printed all double excitations greater than 0.092170 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= 0.437986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226053 6.151212 2 0.438183 11.923555 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= 0.438183 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226052 6.151198 2 0.438181 11.923525 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 -124.077315209556659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6622 % Double Excitation Contribution : 6.3378 % ||T1||/||T2|| : 3.8443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925294 | | 3 1 | 2 5 | 62 | | 0.233971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094888 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108911 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052342 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065607 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.193558 Printed all double excitations greater than 0.050350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8260 % Double Excitation Contribution : 15.1740 % ||T1||/||T2|| : 2.3644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | -0.314316 | | 3 1 | 1 5 | 61 | | -0.240954 | | 3 1 | 2 5 | 62 | | 0.816115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.081605 | | 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242109 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.141355 | | 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.081512 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | -0.084675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.184202 Printed all double excitations greater than 0.077908 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226052 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226626 6.166805 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226625 6.166772 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 -124.288871990567415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7450 % Double Excitation Contribution : 6.2550 % ||T1||/||T2|| : 3.8713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925410 | | 3 1 | 2 5 | 62 | | 0.234960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094314 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.108560 | | 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052128 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065475 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.193644 Printed all double excitations greater than 0.050020 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 48708 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= 0.454525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1244991796 3.3877950093 2 0.4324512821 11.7675979904 3 0.4394894335 11.9591158317 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.390997514097407 @@ 3 2 -124.083045411534442 @@ 3 3 -124.076007260155976 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3274 % Double Excitation Contribution (+/-): 0.1012 % / 0.5713 % ||T1||/||T2|| : 12.1524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925881 | | 3 1 | 2 5 | 62 | | 0.359495 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026315 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199326 Printed all double excitations greater than 0.016402 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7405 % Double Excitation Contribution (+/-): 0.7653 % / 2.4941 % ||T1||/||T2|| : 5.4479 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.592480 | | 3 1 | 2 4 | 47 | | 0.209776 | | 3 1 | 1 5 | 61 | | -0.292761 | | 3 1 | 2 5 | 62 | | 0.686573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037822 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040811 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.037916 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.043935 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.043165 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.057009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196714 Printed all double excitations greater than 0.036108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5510 % Double Excitation Contribution (+/-): 2.0272 % / 6.4217 % ||T1||/||T2|| : 3.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.649906 | | 3 1 | 2 4 | 47 | | 0.222528 | | 3 1 | 2 5 | 62 | | -0.626505 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.137123 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.059588 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.110220 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.127522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.191365 Printed all double excitations greater than 0.058134 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= 0.439489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124518 3.388313 2 0.432520 11.769473 3 0.439717 11.965300 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= 0.439717 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124518 3.388307 2 0.432520 11.769479 3 0.439716 11.965289 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 -124.075780418200367 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3280 % Double Excitation Contribution (+/-): 0.1011 % / 0.5709 % ||T1||/||T2|| : 12.1580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925865 | | 3 1 | 2 5 | 62 | | 0.359545 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026311 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016395 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8258 % Double Excitation Contribution (+/-): 0.7423 % / 2.4319 % ||T1||/||T2|| : 5.5230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.587867 | | 3 1 | 2 4 | 47 | | 0.208135 | | 3 1 | 1 5 | 61 | | -0.293814 | | 3 1 | 2 5 | 62 | | 0.691205 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037404 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040972 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.037624 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.042173 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.041521 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.055078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035633 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7175 % Double Excitation Contribution (+/-): 1.9763 % / 6.3062 % ||T1||/||T2|| : 3.3277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.655831 | | 3 1 | 2 4 | 47 | | 0.224720 | | 3 1 | 2 5 | 62 | | -0.621059 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.135246 | | 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.058826 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.108263 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.125318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.191538 Printed all double excitations greater than 0.057559 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= 0.432520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124525 3.388500 2 0.432549 11.770269 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 -124.082947242158625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3281 % Double Excitation Contribution (+/-): 0.1011 % / 0.5708 % ||T1||/||T2|| : 12.1586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925860 | | 3 1 | 2 5 | 62 | | 0.359561 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026312 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026250 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.016421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199327 Printed all double excitations greater than 0.016394 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.7703 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8295 % Double Excitation Contribution (+/-): 0.7412 % / 2.4293 % ||T1||/||T2|| : 5.5264 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 46 | | 0.587949 | | 3 1 | 2 4 | 47 | | 0.208136 | | 3 1 | 1 5 | 61 | | -0.293790 | | 3 1 | 2 5 | 62 | | 0.691172 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037350 | | 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040964 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.037608 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.042139 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.041485 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.055053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.196804 Printed all double excitations greater than 0.035612 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124940 3.399784 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124940 3.399777 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 -124.390557169988014 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3464 % Double Excitation Contribution (+/-): 0.0978 % / 0.5558 % ||T1||/||T2|| : 12.3283 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 61 | | 0.925562 | | 3 1 | 2 5 | 62 | | 0.360514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026041 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199345 Printed all double excitations greater than 0.016170 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 21624 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= 0.432560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3534724372 9.6184742959 2 0.3631061487 9.8806209213 3 0.3983494180 10.8396390626 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.162024256486319 @@ 4 2 -124.152390544974040 @@ 4 3 -124.117147275688083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.0014 % Double Excitation Contribution : 28.9986 % ||T1||/||T2|| : 1.5647 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 | 46 | | 0.561797 | | 2 3 | 2 1 | 47 | | 0.174576 | | 3 2 | 1 1 | 31 | | 0.561797 | | 3 2 | 2 1 | 32 | | 0.174576 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.383031 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.143201 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.143201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9380 Printed all single excitations greater than 0.168525 Printed all double excitations greater than 0.107701 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2844 % Double Excitation Contribution : 11.7156 % ||T1||/||T2|| : 2.7451 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 | 46 | | -0.631519 | | 2 3 | 2 1 | 47 | | -0.195284 | | 3 2 | 1 1 | 31 | | 0.631519 | | 3 2 | 2 1 | 32 | | 0.195284 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.070270 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090648 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090648 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090648 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.070270 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.187920 Printed all double excitations greater than 0.068456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.2787 % Double Excitation Contribution : 76.7213 % ||T1||/||T2|| : 0.5508 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 | 46 | | 0.286794 | | 3 2 | 1 1 | 31 | | 0.286794 | | 4 1 | 1 5 | 25 | | 0.220714 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.752322 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.273483 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.273483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.096496 Printed all double excitations greater than 0.175181 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= 0.398349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353726 9.625385 2 0.363289 9.885596 3 0.398787 10.851550 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= 0.398787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353724 9.625315 2 0.363287 9.885549 3 0.398782 10.851401 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 -124.116715016121859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.2752 % Double Excitation Contribution : 28.7248 % ||T1||/||T2|| : 1.5752 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 | 46 | | 0.562970 | | 2 3 | 2 1 | 47 | | 0.174799 | | 3 2 | 1 1 | 31 | | 0.562970 | | 3 2 | 2 1 | 32 | | 0.174799 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.380793 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.142456 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.142456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9384 Printed all single excitations greater than 0.168849 Printed all double excitations greater than 0.107191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3921 % Double Excitation Contribution : 11.6079 % ||T1||/||T2|| : 2.7595 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 | 46 | | -0.631949 | | 2 3 | 2 1 | 47 | | -0.195243 | | 3 2 | 1 1 | 31 | | 0.631949 | | 3 2 | 2 1 | 32 | | 0.195243 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.069829 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.089921 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.089921 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.089921 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.069829 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.188034 Printed all double excitations greater than 0.068141 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.1724 % Double Excitation Contribution : 76.8276 % ||T1||/||T2|| : 0.5492 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 | 46 | | 0.285709 | | 3 2 | 1 1 | 31 | | 0.285709 | | 4 1 | 1 5 | 25 | | 0.221508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.753147 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.273940 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.273940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.096275 Printed all double excitations greater than 0.175303 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= 0.363287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353972 9.632059 2 0.363469 9.890486 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= 0.363469 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.353971 9.632032 2 0.363468 9.890467 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 -124.152028701172100 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5498 % Double Excitation Contribution : 28.4502 % ||T1||/||T2|| : 1.5858 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 | 46 | | 0.564149 | | 2 3 | 2 1 | 47 | | 0.175022 | | 3 2 | 1 1 | 31 | | 0.564149 | | 3 2 | 2 1 | 32 | | 0.175022 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.378513 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.141700 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.141700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9387 Printed all single excitations greater than 0.169174 Printed all double excitations greater than 0.106678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.8905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4977 % Double Excitation Contribution : 11.5023 % ||T1||/||T2|| : 2.7738 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 | 46 | | -0.632369 | | 2 3 | 2 1 | 47 | | -0.195210 | | 3 2 | 1 1 | 31 | | 0.632369 | | 3 2 | 2 1 | 32 | | 0.195210 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.069380 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.089210 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.089210 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.089210 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.069380 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.188146 Printed all double excitations greater than 0.067830 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.353971 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.354035 9.633784 Converged root to diff. -0.000064 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.161461618795087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5811 % Double Excitation Contribution : 28.4189 % ||T1||/||T2|| : 1.5871 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 | 46 | | 0.564280 | | 2 3 | 2 1 | 47 | | 0.175041 | | 3 2 | 1 1 | 31 | | 0.564280 | | 3 2 | 2 1 | 32 | | 0.175041 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.378386 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.141668 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.141668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9388 Printed all single excitations greater than 0.169211 Printed all double excitations greater than 0.106619 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 43188 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= 0.418441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3465837347 9.4310231671 2 0.3546111026 9.6494589592 3 0.3805637853 10.3556673793 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.168912958927947 @@ 4 2 -124.160885591029128 @@ 4 3 -124.134932908331720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2695 % Double Excitation Contribution (+/-): 1.4941 % / 20.2364 % ||T1||/||T2|| : 1.8978 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 | 46 | | -0.594797 | | 2 3 | 2 1 | 47 | | -0.183495 | | 3 2 | 1 1 | 31 | | 0.594797 | | 3 2 | 2 1 | 32 | | 0.183495 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.361014 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.141579 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.141579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.176940 Printed all double excitations greater than 0.093232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0526 % Double Excitation Contribution (+/-): 0.9925 % / 2.9549 % ||T1||/||T2|| : 4.9329 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 | 46 | | 0.656900 | | 2 3 | 2 1 | 47 | | 0.202101 | | 3 2 | 1 1 | 31 | | 0.656900 | | 3 2 | 2 1 | 32 | | 0.202101 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.045425 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.045425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.196013 Printed all double excitations greater than 0.039736 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9462 % Double Excitation Contribution (+/-): 1.5205 % / 24.5334 % ||T1||/||T2|| : 1.6847 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 | 46 | | -0.578013 | | 2 3 | 2 1 | 47 | | -0.176775 | | 3 2 | 1 1 | 31 | | 0.578013 | | 3 2 | 2 1 | 32 | | 0.176775 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.396812 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.153684 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.153684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.171984 Printed all double excitations greater than 0.102086 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= 0.380564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346978 9.441742 2 0.354752 9.653302 3 0.381050 10.368903 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= 0.381050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.346976 9.441689 2 0.354756 9.653391 3 0.381047 10.368806 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 -124.134450086090681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7543 % Double Excitation Contribution (+/-): 1.4690 % / 19.7767 % ||T1||/||T2|| : 1.9253 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 | 46 | | -0.596663 | | 2 3 | 2 1 | 47 | | -0.183962 | | 3 2 | 1 1 | 31 | | 0.596663 | | 3 2 | 2 1 | 32 | | 0.183962 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.356424 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.139848 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.139848 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.177487 Printed all double excitations greater than 0.092186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0925 % Double Excitation Contribution (+/-): 0.9841 % / 2.9233 % ||T1||/||T2|| : 4.9590 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 | 46 | | 0.657073 | | 2 3 | 2 1 | 47 | | 0.202020 | | 3 2 | 1 1 | 31 | | 0.657073 | | 3 2 | 2 1 | 32 | | 0.202020 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044982 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.196054 Printed all double excitations greater than 0.039535 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.3688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5561 % Double Excitation Contribution (+/-): 1.5148 % / 24.9291 % ||T1||/||T2|| : 1.6678 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 | 46 | | -0.576543 | | 2 3 | 2 1 | 47 | | -0.176099 | | 3 2 | 1 1 | 31 | | 0.576543 | | 3 2 | 2 1 | 32 | | 0.176099 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.400977 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.155382 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.155382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.171530 Printed all double excitations greater than 0.102847 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= 0.354756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347237 9.448807 2 0.354855 9.656101 Converged root to diff. -0.000100 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.160641511407562 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.0779 % Double Excitation Contribution (+/-): 1.4519 % / 19.4701 % ||T1||/||T2|| : 1.9441 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 | 46 | | -0.597915 | | 2 3 | 2 1 | 47 | | -0.184240 | | 3 2 | 1 1 | 31 | | 0.597915 | | 3 2 | 2 1 | 32 | | 0.184240 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.353327 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.138684 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.138684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.177852 Printed all double excitations greater than 0.091481 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.6561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1195 % Double Excitation Contribution (+/-): 0.9784 % / 2.9021 % ||T1||/||T2|| : 4.9769 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 | 46 | | 0.657198 | | 2 3 | 2 1 | 47 | | 0.201934 | | 3 2 | 1 1 | 31 | | 0.657198 | | 3 2 | 2 1 | 32 | | 0.201934 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044703 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.196081 Printed all double excitations greater than 0.039398 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.347237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.347294 9.450338 Converged root to diff. -0.000056 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.168203147846299 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.1013 % Double Excitation Contribution (+/-): 1.4494 % / 19.4493 % ||T1||/||T2|| : 1.9455 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 | 46 | | -0.598013 | | 2 3 | 2 1 | 47 | | -0.184230 | | 3 2 | 1 1 | 31 | | 0.598013 | | 3 2 | 2 1 | 32 | | 0.184230 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.353160 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.138632 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.138632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.177878 Printed all double excitations greater than 0.091430 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.1332320325 Total MP2 energy: -124.4892851657 Total CC2 energy: -124.4966692329 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3533043 | 9.61390 | 77541.321 | 94.95 | | ^1A1 | 2 | 0.3558109 | 9.68211 | 78091.469 | 93.37 | | ^1A1 | 3 | 0.3944680 | 10.73402 | 86575.725 | 92.95 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3084165 | 8.39244 | 67689.599 | 99.36 | | ^3A1 | 2 | 0.3380396 | 9.19853 | 74191.126 | 97.73 | | ^3A1 | 3 | 0.3482993 | 9.47771 | 76442.871 | 97.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2272938 | 6.18498 | 49885.221 | 96.88 | | ^1B1 | 2 | 0.4483489 | 12.20020 | 98401.217 | 96.14 | | ^1B1 | 3 | 0.4739281 | 12.89624 | 104015.190 | 93.35 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1168788 | 3.18043 | 25651.938 | 99.67 | | ^3B1 | 2 | 0.4295645 | 11.68905 | 94278.517 | 98.78 | | ^3B1 | 3 | 0.4475826 | 12.17934 | 98233.034 | 98.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2272938 | 6.18498 | 49885.221 | 96.88 | | ^1B2 | 2 | 0.4483489 | 12.20020 | 98401.217 | 96.14 | | ^1B2 | 3 | 0.4739281 | 12.89624 | 104015.190 | 93.35 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1168788 | 3.18043 | 25651.938 | 99.67 | | ^3B2 | 2 | 0.4295645 | 11.68905 | 94278.517 | 98.78 | | ^3B2 | 3 | 0.4475826 | 12.17934 | 98233.034 | 98.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3558108 | 9.68210 | 78091.445 | 91.90 | | ^1A2 | 2 | 0.3564971 | 9.70078 | 78242.063 | 92.52 | | ^1A2 | 3 | 0.6224613 | 16.93803 | 136614.462 | 91.72 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3482988 | 9.47769 | 76442.741 | 97.52 | | ^3A2 | 2 | 0.3558720 | 9.68377 | 78104.884 | 97.28 | | ^3A2 | 3 | 0.6233972 | 16.96350 | 136819.871 | 96.94 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1433649767 2 ^1A1 -124.1408583145 3 ^1A1 -124.1022012009 1 ^3A1 -124.1882527256 2 ^3A1 -124.1586295872 3 ^3A1 -124.1483698830 1 ^1B1 -124.2693754375 2 ^1B1 -124.0483202942 3 ^1B1 -124.0227411513 1 ^3B1 -124.3797904011 2 ^3B1 -124.0671046969 3 ^3B1 -124.0490865916 1 ^1B2 -124.2693754375 2 ^1B2 -124.0483202942 3 ^1B2 -124.0227411513 1 ^3B2 -124.3797904011 2 ^3B2 -124.0671046969 3 ^3B2 -124.0490865916 1 ^1A2 -124.1408584258 2 ^1A2 -124.1401721604 3 ^1A2 -123.8742079402 1 ^3A2 -124.1483704757 2 ^3A2 -124.1407971939 3 ^3A2 -123.8732720254 Total SCF energy: -124.1332320325 Total RSTAR energy: -124.4966692329 Total CCSD energy: -124.5013734489 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3634789 | 9.89076 | 79774.392 | 94.85 | | ^1A1 | 2 | 0.3656901 | 9.95093 | 80259.703 | 87.66 | | ^1A1 | 3 | 0.4093711 | 11.13956 | 89846.580 | 86.28 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3154794 | 8.58463 | 69239.718 | 99.03 | | ^3A1 | 2 | 0.3488392 | 9.49240 | 76561.361 | 97.87 | | ^3A1 | 3 | 0.3618562 | 9.84661 | 79418.255 | 97.75 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2284476 | 6.21638 | 50138.462 | 94.58 | | ^1B1 | 2 | 0.4463879 | 12.14683 | 97970.815 | 89.99 | | ^1B1 | 3 | 0.4828543 | 13.13913 | 105974.266 | 89.98 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1238958 | 3.37138 | 27191.977 | 99.48 | | ^3B1 | 2 | 0.4374095 | 11.90252 | 96000.297 | 98.65 | | ^3B1 | 3 | 0.4545246 | 12.36824 | 99756.616 | 97.63 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2284476 | 6.21638 | 50138.462 | 94.58 | | ^1B2 | 2 | 0.4463879 | 12.14683 | 97970.815 | 89.99 | | ^1B2 | 3 | 0.4828543 | 13.13913 | 105974.266 | 89.98 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1238958 | 3.37138 | 27191.977 | 99.48 | | ^3B2 | 2 | 0.4374095 | 11.90252 | 96000.297 | 98.65 | | ^3B2 | 3 | 0.4545246 | 12.36824 | 99756.616 | 97.63 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3656905 | 9.95095 | 80259.795 | 83.86 | | ^1A2 | 2 | 0.3725385 | 10.13729 | 81762.741 | 93.23 | | ^1A2 | 3 | 0.4325595 | 11.77054 | 94935.841 | 17.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3618559 | 9.84660 | 79418.181 | 97.75 | | ^3A2 | 2 | 0.3629485 | 9.87633 | 79657.997 | 93.36 | | ^3A2 | 3 | 0.4184414 | 11.38637 | 91837.272 | 40.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1378945708 2 ^1A1 -124.1356833324 3 ^1A1 -124.0920023035 1 ^3A1 -124.1858940781 2 ^3A1 -124.1525342179 3 ^3A1 -124.1395172491 1 ^1B1 -124.2729258050 2 ^1B1 -124.0549855649 3 ^1B1 -124.0185191589 1 ^3B1 -124.3774776834 2 ^3B1 -124.0639639056 3 ^3B1 -124.0468488607 1 ^1B2 -124.2729258050 2 ^1B2 -124.0549855649 3 ^1B2 -124.0185191589 1 ^3B2 -124.3774776834 2 ^3B2 -124.0639639056 3 ^3B2 -124.0468488607 1 ^1A2 -124.1356829105 2 ^1A2 -124.1288349883 3 ^1A2 -124.0688139238 1 ^3A2 -124.1395175872 2 ^3A2 -124.1384249047 3 ^3A2 -124.0829320436 Total SCF energy: -124.1332320325 Total RSTAR energy: -124.5013734489 Total CC3 energy: -124.5154966937 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3536835 | 9.62422 | 77624.557 | 92.65 | | ^1A1 | 2 | 0.3540377 | 9.63386 | 77702.303 | 78.45 | | ^1A1 | 3 | 0.3971760 | 10.80771 | 87170.053 | 77.57 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3091647 | 8.41280 | 67853.801 | 98.68 | | ^3A1 | 2 | 0.3437213 | 9.35313 | 75438.096 | 96.39 | | ^3A1 | 3 | 0.3548612 | 9.65626 | 77883.034 | 96.12 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2266247 | 6.16677 | 49738.373 | 93.75 | | ^1B1 | 2 | 0.4381815 | 11.92352 | 96169.719 | 84.83 | | ^1B1 | 3 | 0.4680373 | 12.73594 | 102722.305 | 78.76 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1249395 | 3.39978 | 27421.056 | 99.35 | | ^3B1 | 2 | 0.4325495 | 11.77027 | 94933.631 | 96.83 | | ^3B1 | 3 | 0.4397163 | 11.96529 | 96506.567 | 91.72 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2266247 | 6.16677 | 49738.373 | 93.75 | | ^1B2 | 2 | 0.4381815 | 11.92352 | 96169.719 | 84.83 | | ^1B2 | 3 | 0.4680373 | 12.73594 | 102722.305 | 78.76 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1249395 | 3.39978 | 27421.056 | 99.35 | | ^3B2 | 2 | 0.4325495 | 11.77027 | 94933.631 | 96.83 | | ^3B2 | 3 | 0.4397163 | 11.96529 | 96506.567 | 91.72 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3540351 | 9.63378 | 77701.717 | 71.58 | | ^1A2 | 2 | 0.3634680 | 9.89047 | 79772.003 | 88.50 | | ^1A2 | 3 | 0.3987817 | 10.85140 | 87522.461 | 23.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3472935 | 9.45034 | 76222.122 | 79.10 | | ^3A2 | 2 | 0.3548552 | 9.65610 | 77881.710 | 96.12 | | ^3A2 | 3 | 0.3810466 | 10.36881 | 83630.063 | 73.56 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1618131851 2 ^1A1 -124.1614589472 3 ^1A1 -124.1183207026 1 ^3A1 -124.2063320267 2 ^3A1 -124.1717754345 3 ^3A1 -124.1606354791 1 ^1B1 -124.2888719906 2 ^1B1 -124.0773152096 3 ^1B1 -124.0474594300 1 ^3B1 -124.3905571700 2 ^3B1 -124.0829472422 3 ^3B1 -124.0757804182 1 ^1B2 -124.2888719906 2 ^1B2 -124.0773152096 3 ^1B2 -124.0474594300 1 ^3B2 -124.3905571700 2 ^3B2 -124.0829472422 3 ^3B2 -124.0757804182 1 ^1A2 -124.1614616188 2 ^1A2 -124.1520287012 3 ^1A2 -124.1167150161 1 ^3A2 -124.1682031478 2 ^3A2 -124.1606415114 3 ^3A2 -124.1344500861 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 32327.358 3241.977 Date and time (Linux) : Wed Oct 9 16:38:18 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 8 hours 58 minutes 49 seconds Total wall time used in DALTON: 54 minutes 2 seconds Date and time (Linux) : Wed Oct 9 16:38:18 2019 Host name : nazare087.cluster