************************************************************************ *************** 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 15:52:39 2019 Host name : nazare072.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 3.400 ******************************************************************* *********** 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 1.24740073 Isotope 1 5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345 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 : 1.799203 0.000000 Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F B 1.799203 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 22.563386 0.000000 1.000000 0.000000 IC 22.563386 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 22398.19 MHz ( 0.747123 cm-1) @ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167 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 0.64 seconds Total CPU time used in HERMIT: 0.67 seconds Total wall time used in HERMIT: 0.17 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 -26.383153 -7.696031 -1.631008 -0.787356 -0.441222 -0.246330 Huckel EWMO eigenvalues for symmetry : 2 -0.741550 -0.298350 Huckel EWMO eigenvalues for symmetry : 3 -0.741550 -0.298350 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:52:40 2019 Host name : nazare072.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 0.22 seconds WALL time used in FORMSUP is 0.04 seconds @ 1 -123.939484940 1.55D+00 -1.24D+02 5 1 1 0 Virial theorem: -V/T = 1.986914 @ MULPOP B 0.72; F -0.72; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -124.017533431 8.53D-01 -7.80D-02 5 1 1 0 Virial theorem: -V/T = 2.015041 @ MULPOP B 0.44; F -0.44; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -124.042396539 1.09D-01 -2.49D-02 5 1 1 0 Virial theorem: -V/T = 2.003386 @ MULPOP B 0.50; F -0.50; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -124.044489092 4.91D-02 -2.09D-03 5 1 1 0 Virial theorem: -V/T = 2.003259 @ MULPOP B 0.51; F -0.51; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -124.045080081 2.20D-02 -5.91D-04 5 1 1 0 Virial theorem: -V/T = 2.003451 @ MULPOP B 0.50; F -0.50; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -124.045230946 4.10D-03 -1.51D-04 5 1 1 0 Virial theorem: -V/T = 2.003433 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 7 -124.045235217 7.08D-04 -4.27D-06 5 1 1 0 Virial theorem: -V/T = 2.003425 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 8 -124.045235297 1.87D-04 -7.95D-08 5 1 1 0 Virial theorem: -V/T = 2.003428 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 9 -124.045235298 1.44D-05 -1.74D-09 5 1 1 0 Virial theorem: -V/T = 2.003426 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 10 -124.045235299 2.93D-06 -2.11D-11 5 1 1 0 Virial theorem: -V/T = 2.003426 @ MULPOP B 0.50; F -0.50; ----------------------------------------------------------------------------- @ 11 -124.045235299 5.46D-07 -1.42D-12 5 1 1 0 @ *** DIIS converged in 11 iterations ! @ Converged SCF energy, gradient: -124.045235298518 5.46D-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 -26.23941382 -7.81995189 -1.48355404 -0.65582779 -0.46618670 0.12526015 0.18250165 0.32539133 0.51807713 0.62745949 0.78266472 0.99477031 1.16399440 1.50957934 1.84340680 1.86783962 1.96909678 2.27950351 2.38295341 2.64908803 3.14455812 3.64969820 3.92325343 4.63929003 5.45028285 2 B1 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910 1.12618223 1.79112527 1.86241762 2.04171910 2.39510005 2.78673601 4.07895345 7.46126091 7.50449651 9.06062666 9.14137082 3 B2 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910 1.12618223 1.79112527 1.86241762 2.04171910 2.39510005 2.78673601 4.07895345 7.46126091 7.50449651 9.06062666 9.14137082 4 A2 0.51807713 1.84340680 1.96909678 2.38295341 7.45738691 8.93450252 E(LUMO) : 0.02341768 au (symmetry 3) - E(HOMO) : -0.46618670 au (symmetry 1) ------------------------------------------ gap : 0.48960438 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.395 0.081 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -124.045235298518 @ Nuclear repulsion: 13.235294117647 @ Electronic energy: -137.280529416165 @ Final gradient norm: 0.000000545943 Date and time (Linux) : Wed Oct 9 15:52:40 2019 Host name : nazare072.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0001 0.9984 -0.0034 0.0054 -0.0052 0.0036 0.0015 2 B :s 0.0004 -0.0086 0.0664 -0.6354 -0.7920 0.3282 0.3447 3 B :s -0.0001 0.0024 -0.0048 -0.0226 -0.0170 0.1072 1.0790 4 B :s 0.0002 -0.0017 -0.0052 0.1602 -0.0124 -0.3321 -4.7300 5 B :pz -0.0003 0.0091 0.0633 -0.1495 0.4177 0.7498 -0.2055 6 B :pz 0.0010 -0.0073 -0.0182 0.0273 -0.0088 -0.4655 -0.1378 7 B :pz 0.0004 -0.0029 -0.0126 0.0659 -0.0713 0.7403 0.1210 8 B :dxx -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494 9 B :dyy -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494 10 B :dzz -0.0001 0.0007 0.0055 -0.0160 0.0121 0.0091 0.1423 11 B :dxx -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977 12 B :dyy -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977 13 B :dzz 0.0003 0.0009 0.0036 -0.0174 0.0138 0.0590 0.8549 14 B :fxxz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070 15 B :fyyz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070 16 B :fzzz -0.0000 -0.0001 0.0034 -0.0056 0.0019 0.0324 0.0095 17 F :s 0.9949 0.0000 -0.0076 0.0039 -0.0018 -0.0043 0.0014 18 F :s -0.0178 0.0003 0.9441 0.1572 0.0167 -0.2121 0.0859 19 F :s 0.0062 -0.0003 0.0013 -0.0042 0.0008 0.0655 -0.0334 20 F :s 0.0002 0.0024 0.0189 0.0587 0.0121 -0.5995 0.2484 21 F :pz -0.0013 -0.0002 -0.0192 0.6841 -0.5065 0.3319 0.0131 22 F :pz 0.0001 -0.0007 -0.0170 0.0038 0.0056 -0.0330 -0.0217 23 F :pz 0.0010 -0.0011 0.0007 0.0167 -0.0455 0.1314 0.0565 27 F :dxx 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302 28 F :dyy 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302 29 F :dzz 0.0025 0.0000 0.0039 -0.0136 0.0055 0.0530 -0.0175 Orbital 8 9 10 11 12 13 14 1 B :s 0.0331 -0.0000 -0.1702 -0.4604 0.1473 -0.0721 0.0365 2 B :s 0.3500 -0.0000 -0.9689 -2.6797 0.5685 -0.3492 0.0882 3 B :s 0.2008 0.0000 0.2916 1.3969 0.0982 0.1085 0.3288 4 B :s -1.0937 0.0000 -0.6608 -3.0940 -1.0989 -0.5664 -0.4496 5 B :pz 0.5266 -0.0000 -0.3405 0.4263 -0.4839 -3.0645 -3.9096 6 B :pz 1.3566 0.0000 -0.2633 -0.0375 0.8119 4.2593 7.1103 7 B :pz -1.5542 -0.0000 -0.1952 0.0005 -0.4138 -0.0096 1.2311 8 B :dxx 0.0251 -0.0222 0.0313 0.1930 0.0002 0.0321 0.0385 9 B :dyy 0.0251 0.0222 0.0313 0.1930 0.0002 0.0321 0.0385 10 B :dzz 0.0291 -0.0000 0.0770 0.1752 0.0414 -0.0599 0.0679 11 B :dxx 0.1874 0.5114 0.5794 1.2081 0.2543 0.1040 0.1208 12 B :dyy 0.1874 -0.5114 0.5794 1.2081 0.2543 0.1040 0.1208 13 B :dzz 0.0068 -0.0000 -0.6026 1.6381 -0.1820 -0.0983 1.2363 14 B :fxxz -0.0758 0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313 15 B :fyyz -0.0758 -0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313 16 B :fzzz -0.0990 0.0000 -0.0260 0.0347 0.0073 -0.3825 -0.3883 17 F :s -0.0079 0.0000 -0.0508 0.0265 0.0209 -0.0601 0.1039 18 F :s -0.0475 0.0000 0.0763 -0.0279 -0.1180 -0.4948 0.5644 19 F :s -0.1084 -0.0000 0.0519 -0.0223 -0.3903 -0.6235 0.7762 20 F :s 0.8274 -0.0000 0.8490 -0.5810 1.9811 3.4839 -5.6843 21 F :pz 0.3401 -0.0000 -0.0898 0.0445 -0.2659 0.0299 0.0807 22 F :pz 0.0033 0.0000 0.2365 -0.1603 -1.1027 0.5559 -0.7589 23 F :pz 0.0052 -0.0000 -0.8643 0.6704 1.2308 -0.8483 2.1943 24 F :dxx -0.0096 0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568 25 F :dyy -0.0096 -0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568 26 F :dzz -0.0090 0.0000 0.0031 -0.0019 -0.0357 -0.0575 0.0633 27 F :dxx -0.0934 0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730 28 F :dyy -0.0934 -0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730 29 F :dzz -0.0632 -0.0000 0.0484 -0.0280 -0.2751 -0.5014 0.6631 30 F :fxxz 0.0028 -0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499 31 F :fyyz 0.0028 0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499 32 F :fzzz -0.0001 -0.0000 -0.0163 0.0104 0.0757 -0.0343 0.0490 Orbital 15 8 B :dxx 0.0235 9 B :dyy -0.0235 11 B :dxx -0.0248 12 B :dyy 0.0248 14 B :fxxz 0.4763 15 B :fyyz -0.4763 27 F :dxx 0.1217 28 F :dyy -0.1217 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :px -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043 2 B :px 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335 3 B :px -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446 4 B :dxz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324 5 B :dxz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573 6 B :fxxx 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 7 B :fxyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 8 B :fxzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216 9 F :px -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122 10 F :px 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434 11 F :px -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242 13 F :dxz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739 14 F :fxxx -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 15 F :fxyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 16 F :fxzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113 Orbital 8 9 10 11 1 B :px 0.0000 0.0013 -0.3369 0.4568 2 B :px -0.0000 -0.1779 5.5156 -0.5908 3 B :px 0.0000 0.1029 -0.6372 -0.1782 4 B :dxz -0.0000 -1.1344 -0.0393 0.0002 5 B :dxz 0.0000 0.7039 0.0676 -0.3732 6 B :fxxx -0.2041 -0.0272 -0.8620 0.1147 7 B :fxyy 0.6124 -0.0272 -0.8620 0.1147 8 B :fxzz 0.0000 0.2570 -0.7986 -0.4074 9 F :px -0.0000 0.0173 0.0142 -0.0200 10 F :px 0.0000 0.0026 -0.0397 -0.1353 11 F :px -0.0000 -0.2885 -0.0722 0.4669 13 F :dxz 0.0000 -0.0989 0.0458 -1.0058 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :py -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043 2 B :py 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335 3 B :py -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446 4 B :dyz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324 5 B :dyz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573 6 B :fxxy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 7 B :fyyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899 8 B :fyzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216 9 F :py -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122 10 F :py 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434 11 F :py -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242 13 F :dyz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739 14 F :fxxy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 15 F :fyyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203 16 F :fyzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113 Orbital 8 9 10 11 1 B :py 0.0000 0.0013 -0.3369 0.4568 2 B :py -0.0000 -0.1779 5.5156 -0.5908 3 B :py 0.0000 0.1029 -0.6372 -0.1782 4 B :dyz -0.0000 -1.1344 -0.0393 0.0002 5 B :dyz 0.0000 0.7039 0.0676 -0.3732 6 B :fxxy 0.6124 -0.0272 -0.8620 0.1147 7 B :fyyy -0.2041 -0.0272 -0.8620 0.1147 8 B :fyzz 0.0000 0.2570 -0.7986 -0.4074 9 F :py -0.0000 0.0173 0.0142 -0.0200 10 F :py 0.0000 0.0026 -0.0397 -0.1353 11 F :py -0.0000 -0.2885 -0.0722 0.4669 13 F :dyz -0.0000 -0.0989 0.0458 -1.0058 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :dxy -0.0444 -0.0470 1.1917 0.1137 -0.0047 -0.0127 2 B :dxy 1.0228 0.0495 -0.6135 -0.1357 0.0197 0.0342 3 B :fxyz 0.0048 -0.9527 -0.0097 -0.3108 0.0425 0.0370 4 F :dxy 0.0013 0.0073 0.0010 -0.0100 -0.0156 1.1597 5 F :dxy 0.0127 -0.2433 -0.0741 0.9784 0.0063 -0.5806 6 F :fxyz -0.0007 0.0099 -0.0006 0.0002 1.0006 0.0150 Total CPU time used in SIRIUS : 0.44 seconds Total wall time used in SIRIUS : 0.09 seconds Date and time (Linux) : Wed Oct 9 15:52:40 2019 Host name : nazare072.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 165 Number of t2 amplitudes : 27297 Total number of amplitudes in ccsd : 27462 Iter. 1: Coupled cluster MP2 energy : -124.4079377260838015 Iter. 1: Coupled cluster CC2 energy : -124.4071824400788273 Iter. 2: Coupled cluster CC2 energy : -124.4148128930605566 Iter. 3: Coupled cluster CC2 energy : -124.4193781809152739 Iter. 4: Coupled cluster CC2 energy : -124.4206715432103323 Iter. 5: Coupled cluster CC2 energy : -124.4209639420066367 Iter. 6: Coupled cluster CC2 energy : -124.4211561852076358 Iter. 7: Coupled cluster CC2 energy : -124.4212267389569178 Iter. 8: Coupled cluster CC2 energy : -124.4212159557131088 Iter. 9: Coupled cluster CC2 energy : -124.4212144312280088 Iter. 10: Coupled cluster CC2 energy : -124.4212144262515380 CC2 energy converged to within 0.10D-07 is -124.421214426252 Final 2-norm of the CC vector function: 4.06178212D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0452352985 Total MP2 energy: -124.4079377261 Total CC2 energy: -124.4212144263 +--------------------------------------------+ ! 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.136 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2004094739 5.4534191935 2 0.2007392111 5.4623917995 3 0.3316579103 9.0248708223 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.220804952355721 @@ 1 2 -124.220475215141676 @@ 1 3 -124.089556515992371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0062 % Double Excitation Contribution : 12.9938 % ||T1||/||T2|| : 2.5877 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 | | 0.632124 | | 3 3 | 1 1 | 151 | | 0.632124 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.073291 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.073291 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110039 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.186137 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.110039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.186554 Printed all double excitations greater than 0.072094 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7607 % Double Excitation Contribution : 10.2393 % ||T1||/||T2|| : 2.9608 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 | | 0.654037 | | 3 3 | 1 1 | 151 | | -0.654037 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.077218 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.077218 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.112741 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.112741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.189484 Printed all double excitations greater than 0.063998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9871 % Double Excitation Contribution : 6.0129 % ||T1||/||T2|| : 3.9536 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 | | 0.918861 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.076413 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.062324 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.076890 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.076890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9305 Printed all single excitations greater than 0.193894 Printed all double excitations greater than 0.049043 -------------------------- 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.136 Start vector guessed from diagonal ... selected element no.151 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1955280826 5.3205897798 2 0.1999878786 5.4419470023 3 0.2306293042 6.2757426067 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.225686343639467 @@ 1 2 -124.221226547637329 @@ 1 3 -124.190585122050322 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0125 % Double Excitation Contribution (+/-): 2.1123 % / 1.8752 % ||T1||/||T2|| : 4.9070 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 | | 0.674930 | | 3 3 | 1 1 | 151 | | 0.674930 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.041742 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.041742 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.088278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195972 Printed all double excitations greater than 0.039937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7496 % Double Excitation Contribution (+/-): 1.2956 % / 2.9548 % ||T1||/||T2|| : 4.7463 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 | | 0.675520 | | 3 3 | 1 1 | 151 | | -0.675520 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.098021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0659 % Double Excitation Contribution (+/-): 0.2781 % / 0.6561 % ||T1||/||T2|| : 10.2982 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 | | 0.897303 | | 1 1 | 3 5 | 111 | | 0.386133 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.022916 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.026675 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.022916 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.026675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019330 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903005645 5.1783417749 2 0.3080265612 8.3818291044 3 0.3587391444 9.7617886903 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.230913861791720 @@ 2 2 -124.113187865025964 @@ 2 3 -124.062475281817527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1541 % Double Excitation Contribution : 6.8459 % ||T1||/||T2|| : 3.6888 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 | | -0.259593 | | 2 1 | 1 5 | 61 | | 0.900493 | | 2 1 | 2 5 | 62 | | -0.197230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.056941 | | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085509 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075512 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.085565 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.064695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.193033 Printed all double excitations greater than 0.052329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8078 % Double Excitation Contribution : 9.1922 % ||T1||/||T2|| : 3.1431 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 | | 0.892686 | | 1 2 | 3 1 | 78 | | 0.259807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 7 8 3 5 | 37 116 | 12457 | 0.071631 | | 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | 0.062845 | | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.100907 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.069560 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129226 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.108725 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190586 Printed all double excitations greater than 0.060637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6057 % Double Excitation Contribution : 7.3943 % ||T1||/||T2|| : 3.5389 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 | | 0.882145 | | 2 1 | 1 5 | 61 | | 0.301112 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.061405 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.058394 | | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086131 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065649 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.073960 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.057247 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192464 Printed all double excitations greater than 0.054385 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 76 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1074857978 2.9248373400 2 0.2839998734 7.7280296699 3 0.2965694736 8.0700658908 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.313728628489443 @@ 2 2 -124.137214552881446 @@ 2 3 -124.124644952660375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2904 % Double Excitation Contribution (+/-): 0.1711 % / 0.5385 % ||T1||/||T2|| : 11.8287 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 | | 0.937562 | | 2 1 | 2 5 | 62 | | -0.293318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.017257 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.017685 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0688 % Double Excitation Contribution (+/-): 0.7614 % / 2.1698 % ||T1||/||T2|| : 5.7546 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 | | -0.465720 | | 2 1 | 1 4 | 46 | | 0.805509 | | 2 1 | 2 4 | 47 | | -0.221308 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.038245 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.037228 | | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037870 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.035226 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.035047 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9849 % Double Excitation Contribution (+/-): 0.7435 % / 2.2716 % ||T1||/||T2|| : 5.6716 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 | | 0.822176 | | 1 2 | 3 1 | 78 | | 0.245340 | | 2 1 | 1 4 | 46 | | 0.429608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.039044 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056648 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.043491 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.049053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196962 Printed all double excitations greater than 0.034728 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1903005645 5.1783417749 2 0.3080265612 8.3818291044 3 0.3587391444 9.7617886903 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.230913861791720 @@ 3 2 -124.113187865025964 @@ 3 3 -124.062475281817527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1541 % Double Excitation Contribution : 6.8459 % ||T1||/||T2|| : 3.6888 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 | | -0.259593 | | 3 1 | 1 5 | 61 | | 0.900493 | | 3 1 | 2 5 | 62 | | -0.197230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.056941 | | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075512 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085509 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.085565 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.064695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.193033 Printed all double excitations greater than 0.052329 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8078 % Double Excitation Contribution : 9.1922 % ||T1||/||T2|| : 3.1431 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 | | 0.892686 | | 1 3 | 3 1 | 84 | | 0.259807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 10 17 4 5 | 55 125 | 13447 | 0.071631 | | 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | 0.062845 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.108725 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129226 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.100907 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.069560 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190586 Printed all double excitations greater than 0.060637 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6057 % Double Excitation Contribution : 7.3943 % ||T1||/||T2|| : 3.5389 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 | | 0.882145 | | 3 1 | 1 5 | 61 | | 0.301112 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.058394 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.061405 | | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086131 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065649 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089106 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.057247 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.073960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.192464 Printed all double excitations greater than 0.054385 ******************************************************************************* -------------------------- 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. 46 Start vector guessed from diagonal ... selected element no. 82 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1074857978 2.9248373400 2 0.2839998734 7.7280296699 3 0.2965694736 8.0700658908 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.313728628489443 @@ 3 2 -124.137214552881446 @@ 3 3 -124.124644952660375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2904 % Double Excitation Contribution (+/-): 0.1711 % / 0.5385 % ||T1||/||T2|| : 11.8287 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 | | 0.937562 | | 3 1 | 2 5 | 62 | | -0.293318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021832 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.017257 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.017685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.199289 Printed all double excitations greater than 0.016848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0688 % Double Excitation Contribution (+/-): 0.7614 % / 2.1698 % ||T1||/||T2|| : 5.7546 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 | | -0.465720 | | 3 1 | 1 4 | 46 | | 0.805509 | | 3 1 | 2 4 | 47 | | -0.221308 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037870 | | 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.038245 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.035047 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.035226 | | 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.037228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.197047 Printed all double excitations greater than 0.034242 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9849 % Double Excitation Contribution (+/-): 0.7435 % / 2.2716 % ||T1||/||T2|| : 5.6716 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 | | 0.822176 | | 1 3 | 3 1 | 84 | | 0.245340 | | 3 1 | 1 4 | 46 | | 0.429608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.049053 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056648 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.039044 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.043491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9642 Printed all single excitations greater than 0.196962 Printed all double excitations greater than 0.034728 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2007381546 5.4623630493 2 0.2026769824 5.5151212382 3 0.4963646188 13.5067683516 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.220476271691666 @@ 4 2 -124.218537443864832 @@ 4 3 -123.924849807408577 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4806 % Double Excitation Contribution : 12.5194 % ||T1||/||T2|| : 2.6434 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 | | 0.645694 | | 3 2 | 1 1 | 31 | | 0.645664 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.076231 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.107279 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.107284 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.115314 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.076233 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.115309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9461 Printed all single excitations greater than 0.187062 Printed all double excitations greater than 0.070766 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2195 % Double Excitation Contribution : 11.7805 % ||T1||/||T2|| : 2.7365 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 | | -0.648457 | | 3 2 | 1 1 | 31 | | 0.648505 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.076642 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103242 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.103233 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.103233 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.076635 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.103242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.187850 Printed all double excitations greater than 0.068646 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.0074 % Double Excitation Contribution : 11.9926 % ||T1||/||T2|| : 2.7090 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 | | 0.645234 | | 3 2 | 2 1 | 32 | | 0.645411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.081864 | | 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.081842 | | 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.110300 | | 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.110330 | | 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.100699 | | 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.100674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.187625 Printed all double excitations greater than 0.069261 ******************************************************************************* -------------------------- 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. 31 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 47 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1999875450 5.4419379232 2 0.2023189789 5.5053794676 3 0.4972176069 13.5299793373 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.221226881289653 @@ 4 2 -124.218895447360481 @@ 4 3 -123.923996819352752 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7496 % Double Excitation Contribution (+/-): 1.2957 % / 2.9548 % ||T1||/||T2|| : 4.7463 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 | | 0.675628 | | 3 2 | 1 1 | 31 | | 0.675410 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046895 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046911 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051126 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195703 Printed all double excitations greater than 0.041233 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4787 % Double Excitation Contribution (+/-): 1.3169 % / 3.2044 % ||T1||/||T2|| : 4.5954 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 | | -0.674765 | | 3 2 | 1 1 | 31 | | 0.674827 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.049477 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.049472 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.057885 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195426 Printed all double excitations greater than 0.042527 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.5300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2472 % Double Excitation Contribution (+/-): 1.6017 % / 3.1512 % ||T1||/||T2|| : 4.4766 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 | | 0.671993 | | 3 2 | 2 1 | 32 | | 0.672276 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.043778 | | 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.056530 | | 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.056552 | | 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.051537 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.043761 | | 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.051517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.195189 Printed all double excitations greater than 0.043602 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 : -124.4212144262515380 Iter. 1: Coupled cluster CCSD energy : -124.4038813066695042 Iter. 2: Coupled cluster CCSD energy : -124.4130301820502922 Iter. 3: Coupled cluster CCSD energy : -124.4203870227246256 Iter. 4: Coupled cluster CCSD energy : -124.4196252259217204 Iter. 5: Coupled cluster CCSD energy : -124.4198081321236202 Iter. 6: Coupled cluster CCSD energy : -124.4195993474838104 Iter. 7: Coupled cluster CCSD energy : -124.4195108888398096 Iter. 8: Coupled cluster CCSD energy : -124.4195119601292703 Iter. 9: Coupled cluster CCSD energy : -124.4195185294543222 Iter. 10: Coupled cluster CCSD energy : -124.4195162983278493 Iter. 11: Coupled cluster CCSD energy : -124.4195175333493921 Iter. 12: Coupled cluster CCSD energy : -124.4195173342024958 Iter. 13: Coupled cluster CCSD energy : -124.4195174297920090 Iter. 14: Coupled cluster CCSD energy : -124.4195171210680542 Iter. 15: Coupled cluster CCSD energy : -124.4195170860954391 Iter. 16: Coupled cluster CCSD energy : -124.4195171422689015 Iter. 17: Coupled cluster CCSD energy : -124.4195171338670605 CCSD energy converged to within 0.10D-07 is -124.419517133867 Final 2-norm of the CC vector function: 1.08483245D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0452352985 Total RSTAR energy: -124.4212144263 Total CCSD energy: -124.4195171339 +--------------------------------------------+ ! 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 0.2412687958 6.5652579012 2 0.2572311208 6.9996148597 3 0.3482016902 9.4750499749 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.178248338037221 @@ 1 2 -124.162286013035370 @@ 1 3 -124.071315443655806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0940 % Double Excitation Contribution : 7.9060 % ||T1||/||T2|| : 3.4130 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 | | 0.663839 | | 3 3 | 1 1 | 151 | | -0.663839 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.079981 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.057220 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079981 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.057220 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.059737 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.059737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.191931 Printed all double excitations greater than 0.056235 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2019 % Double Excitation Contribution : 7.7981 % ||T1||/||T2|| : 3.4385 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 | | -0.350306 | | 2 2 | 1 1 | 136 | | 0.600624 | | 3 3 | 1 1 | 151 | | 0.600624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.065928 | | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.061788 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.061788 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081687 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9289 Printed all single excitations greater than 0.192044 Printed all double excitations greater than 0.055850 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4750 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9024 % Double Excitation Contribution : 8.0976 % ||T1||/||T2|| : 3.3689 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 | | 0.829468 | | 2 2 | 1 1 | 136 | | 0.285656 | | 3 3 | 1 1 | 151 | | 0.285656 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.066528 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.060596 | | 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.073032 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.059805 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.059805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9337 Printed all single excitations greater than 0.191731 Printed all double excitations greater than 0.056913 -------------------------- 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 0.2281499125 6.2082749273 2 0.2334487474 6.3524635580 3 0.2374217427 6.4605742600 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.191367221338467 @@ 1 2 -124.186068386498391 @@ 1 3 -124.182095391181065 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9553 % Double Excitation Contribution (+/-): 0.8090 % / 1.2356 % ||T1||/||T2|| : 6.9215 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 | | 0.579693 | | 1 1 | 3 5 | 111 | | 0.261125 | | 2 2 | 1 1 | 136 | | 0.509982 | | 3 3 | 1 1 | 151 | | 0.509982 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.032119 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.029368 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.032119 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.029368 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.030933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9639 Printed all single excitations greater than 0.197945 Printed all double excitations greater than 0.028598 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4729 % Double Excitation Contribution (+/-): 0.3728 % / 1.1543 % ||T1||/||T2|| : 8.0302 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 | | 0.762926 | | 1 1 | 3 5 | 111 | | 0.335467 | | 2 2 | 1 1 | 136 | | -0.354255 | | 3 3 | 1 1 | 151 | | -0.354255 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027178 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198467 Printed all double excitations greater than 0.024715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1631 % Double Excitation Contribution (+/-): 0.8383 % / 1.9986 % ||T1||/||T2|| : 5.8523 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 | | 0.681250 | | 3 3 | 1 1 | 151 | | -0.681250 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.040270 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.042105 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.040270 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.042105 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.048175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033686 ******************************************************************************* -------------------------- 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 0.1980076606 5.3880625279 2 0.3123531301 8.4995610323 3 0.3623433683 9.8598646100 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.221509473310306 @@ 2 2 -124.107164003767664 @@ 2 3 -124.057173765592651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7991 % Double Excitation Contribution : 7.2009 % ||T1||/||T2|| : 3.5899 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 | | -0.220985 | | 2 1 | 1 5 | 61 | | 0.906652 | | 2 1 | 2 5 | 62 | | -0.204244 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.065623 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.109086 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.080244 | | 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.057314 | | 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0822 % Double Excitation Contribution : 8.9178 % ||T1||/||T2|| : 3.1959 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 | | 0.877565 | | 1 2 | 3 1 | 78 | | 0.305592 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.132730 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.082452 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.079249 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.060561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.190874 Printed all double excitations greater than 0.059725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1463 % Double Excitation Contribution : 12.8537 % ||T1||/||T2|| : 2.6038 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 | | 0.871174 | | 2 1 | 1 5 | 61 | | 0.229455 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.207371 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.131187 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.074132 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.186704 Printed all double excitations greater than 0.071704 ******************************************************************************* -------------------------- 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 0.1162351269 3.1629186975 2 0.2907036833 7.9104496174 3 0.3023710974 8.2279361042 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.303282006941131 @@ 2 2 -124.128813450572551 @@ 2 3 -124.117146036507933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2390 % Double Excitation Contribution (+/-): 0.1130 % / 0.6480 % ||T1||/||T2|| : 11.4198 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 | | 0.935865 | | 2 1 | 2 5 | 62 | | -0.293640 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.024150 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.019538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3825 % Double Excitation Contribution (+/-): 0.4009 % / 2.2165 % ||T1||/||T2|| : 6.0996 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 | | -0.663523 | | 1 2 | 3 1 | 78 | | -0.244066 | | 2 1 | 1 4 | 46 | | 0.634974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.054977 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.034785 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.039858 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.034964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1189 % Double Excitation Contribution (+/-): 0.4038 % / 2.4773 % ||T1||/||T2|| : 5.8060 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 | | 0.660168 | | 1 2 | 3 1 | 78 | | 0.228569 | | 2 1 | 1 4 | 46 | | 0.644499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043512 | | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.039343 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.049386 | | 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.034338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033948 ******************************************************************************* -------------------------- 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 0.1980076606 5.3880625279 2 0.3123531301 8.4995610323 3 0.3623433683 9.8598646100 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.221509473310292 @@ 3 2 -124.107164003767650 @@ 3 3 -124.057173765592651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7991 % Double Excitation Contribution : 7.2009 % ||T1||/||T2|| : 3.5899 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 | | -0.220985 | | 3 1 | 1 5 | 61 | | 0.906652 | | 3 1 | 2 5 | 62 | | -0.204244 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.065623 | | 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.057314 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.109086 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.080244 | | 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.192665 Printed all double excitations greater than 0.053669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0822 % Double Excitation Contribution : 8.9178 % ||T1||/||T2|| : 3.1959 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 | | 0.877565 | | 1 3 | 3 1 | 84 | | 0.305592 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.060561 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.079249 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.132730 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.082452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9476 Printed all single excitations greater than 0.190874 Printed all double excitations greater than 0.059725 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1463 % Double Excitation Contribution : 12.8537 % ||T1||/||T2|| : 2.6038 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 | | 0.871174 | | 3 1 | 1 5 | 61 | | 0.229455 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.207371 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.131187 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089760 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.074132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9409 Printed all single excitations greater than 0.186704 Printed all double excitations greater than 0.071704 ******************************************************************************* -------------------------- 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 0.1162351269 3.1629186975 2 0.2907036833 7.9104496174 3 0.3023710974 8.2279361042 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.303282006941131 @@ 3 2 -124.128813450572537 @@ 3 3 -124.117146036507933 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2390 % Double Excitation Contribution (+/-): 0.1130 % / 0.6480 % ||T1||/||T2|| : 11.4198 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 | | 0.935865 | | 3 1 | 2 5 | 62 | | -0.293640 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.024150 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.019538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.199238 Printed all double excitations greater than 0.017447 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3825 % Double Excitation Contribution (+/-): 0.4009 % / 2.2165 % ||T1||/||T2|| : 6.0996 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 | | -0.663523 | | 1 3 | 3 1 | 84 | | -0.244066 | | 3 1 | 1 4 | 46 | | 0.634974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.054977 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.034785 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.034964 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.039858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.197365 Printed all double excitations greater than 0.032357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1189 % Double Excitation Contribution (+/-): 0.4038 % / 2.4773 % ||T1||/||T2|| : 5.8060 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 | | 0.660168 | | 1 3 | 3 1 | 84 | | 0.228569 | | 3 1 | 1 4 | 46 | | 0.644499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043512 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.049386 | | 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.034338 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.039343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.197098 Printed all double excitations greater than 0.033948 ******************************************************************************* -------------------------- 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 0.2412678014 6.5652308406 2 0.2431071805 6.6152828927 3 0.4187424666 11.3945621450 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.178249332497543 @@ 4 2 -124.176409953370026 @@ 4 3 -124.000774667217158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3204 % Double Excitation Contribution : 8.6796 % ||T1||/||T2|| : 3.2437 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 | | 0.661044 | | 3 2 | 1 1 | 31 | | 0.661044 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.079649 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.062770 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.079649 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.062770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9458 Printed all single excitations greater than 0.191123 Printed all double excitations greater than 0.058922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1700 % Double Excitation Contribution : 7.8300 % ||T1||/||T2|| : 3.4309 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 | | -0.664156 | | 3 2 | 1 1 | 31 | | 0.664156 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.080573 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.057484 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.080573 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.057484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.192010 Printed all double excitations greater than 0.055964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.1208 % Double Excitation Contribution : 91.8792 % ||T1||/||T2|| : 0.2973 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 | | 0.058441 | | 3 2 | 1 1 | 31 | | 0.058440 | | 4 1 | 1 5 | 25 | | -0.263558 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.213703 | | 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.213703 | | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.823141 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.226599 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.226599 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.056994 Printed all double excitations greater than 0.191707 ******************************************************************************* -------------------------- 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 0.2374187768 6.4604935547 2 0.2410954269 6.5605402938 3 0.3924137032 10.6781200466 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.182098357045604 @@ 4 2 -124.178421706925192 @@ 4 3 -124.027103430682175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1629 % Double Excitation Contribution (+/-): 0.8382 % / 1.9989 % ||T1||/||T2|| : 5.8522 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 | | 0.681247 | | 3 2 | 1 1 | 31 | | 0.681247 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.040262 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.042113 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.040262 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.042113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.197143 Printed all double excitations greater than 0.033687 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8766 % Double Excitation Contribution (+/-): 0.8406 % / 2.2828 % ||T1||/||T2|| : 5.5692 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 | | -0.680842 | | 3 2 | 1 1 | 31 | | 0.680842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.040182 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.042132 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.040182 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.042132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5950 % Double Excitation Contribution (+/-): 4.8196 % / 91.5854 % ||T1||/||T2|| : 0.1931 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 | | -0.132033 | | 3 2 | 1 1 | 31 | | 0.132033 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.832798 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.246927 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.246927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9222 Printed all single excitations greater than 0.037921 Printed all double excitations greater than 0.196372 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 : -124.4195171338670605 Iter. 1: Coupled cluster CC3 energy : -124.4371694862271340 Iter. 2: Coupled cluster CC3 energy : -124.4359965825954077 Iter. 3: Coupled cluster CC3 energy : -124.4374844011914121 Iter. 4: Coupled cluster CC3 energy : -124.4382609322832707 Iter. 5: Coupled cluster CC3 energy : -124.4382943913750807 Iter. 6: Coupled cluster CC3 energy : -124.4382169435225194 Iter. 7: Coupled cluster CC3 energy : -124.4382420531275670 Iter. 8: Coupled cluster CC3 energy : -124.4382410574290674 Iter. 9: Coupled cluster CC3 energy : -124.4382415143355587 Iter. 10: Coupled cluster CC3 energy : -124.4382422399617241 Iter. 11: Coupled cluster CC3 energy : -124.4382423454110409 Iter. 12: Coupled cluster CC3 energy : -124.4382423544852259 CC3 energy converged to within 0.10D-07 is -124.438242354485 Final 2-norm of the CC vector function: 1.80979895D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -124.0452352985 Total RSTAR energy: -124.4195171339 Total CC3 energy: -124.4382423545 +--------------------------------------------+ ! 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= 0.348202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2127804325 5.7900501019 2 0.2148577961 5.8465780410 3 0.3372015398 9.1757206553 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.225461921958285 @@ 1 2 -124.223384558354184 @@ 1 3 -124.101040814701321 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7285 % Double Excitation Contribution : 17.2715 % ||T1||/||T2|| : 2.1886 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 | | 0.625599 | | 3 3 | 1 1 | 151 | | -0.625599 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.135379 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088512 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.135379 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088512 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.131860 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.131860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9327 Printed all single excitations greater than 0.181910 Printed all double excitations greater than 0.083118 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.3608 % Double Excitation Contribution : 22.6392 % ||T1||/||T2|| : 1.8485 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 | | -0.257749 | | 2 2 | 1 1 | 136 | | 0.563606 | | 3 3 | 1 1 | 151 | | 0.563606 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.122388 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.122388 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.132804 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.252778 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.132804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9115 Printed all single excitations greater than 0.175910 Printed all double excitations greater than 0.095161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4301 % Double Excitation Contribution : 12.5699 % ||T1||/||T2|| : 2.6373 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 | | 0.876554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.103243 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.086002 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.081110 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.081110 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.079984 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.082691 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.076117 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.082691 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.076117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.187008 Printed all double excitations greater than 0.070908 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= 0.337202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213062 5.797703 2 0.215405 5.861468 3 0.337302 9.178444 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= 0.337302 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213060 5.797666 2 0.215401 5.861348 3 0.337301 9.178420 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -124.100941630570745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8330 % Double Excitation Contribution : 17.1670 % ||T1||/||T2|| : 2.1966 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 | | 0.626021 | | 3 3 | 1 1 | 151 | | -0.626021 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.134914 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088284 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.134914 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088284 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.131071 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.131071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9328 Printed all single excitations greater than 0.182025 Printed all double excitations greater than 0.082866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5981 % Double Excitation Contribution : 22.4019 % ||T1||/||T2|| : 1.8612 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 | | -0.258345 | | 2 2 | 1 1 | 136 | | 0.564495 | | 3 3 | 1 1 | 151 | | 0.564495 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.121751 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.121751 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.131869 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.250526 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.131869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.176180 Printed all double excitations greater than 0.094661 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4762 % Double Excitation Contribution : 12.5238 % ||T1||/||T2|| : 2.6429 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 | | 0.876382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.102908 | | 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.085800 | | 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080761 | | 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080761 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.079486 | | 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.082459 | | 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075986 | | 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.082459 | | 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.075986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 Printed all single excitations greater than 0.187057 Printed all double excitations greater than 0.070778 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= 0.215401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215938 5.875976 2 0.220665 6.004603 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= 0.220665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215828 5.872966 2 0.220463 5.999114 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= 0.220463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215830 5.873020 2 0.220470 5.999284 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.217772719947902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8381 % Double Excitation Contribution : 16.1619 % ||T1||/||T2|| : 2.2776 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 | | 0.630119 | | 3 3 | 1 1 | 151 | | -0.630119 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.130024 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085910 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.130024 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085910 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123754 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.123754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9345 Printed all single excitations greater than 0.183126 Printed all double excitations greater than 0.080404 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7415 % Double Excitation Contribution : 20.2585 % ||T1||/||T2|| : 1.9840 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 | | -0.264202 | | 2 2 | 1 1 | 136 | | 0.572347 | | 3 3 | 1 1 | 151 | | 0.572347 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.115707 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.115707 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123085 | | 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.229626 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.123085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9137 Printed all single excitations greater than 0.178596 Printed all double excitations greater than 0.090019 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215925 5.875626 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.222317061671433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8730 % Double Excitation Contribution : 16.1270 % ||T1||/||T2|| : 2.2805 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 | | 0.630252 | | 3 3 | 1 1 | 151 | | -0.630252 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.129886 | | 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085827 | | 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.129886 | | 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085827 | | 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123473 | | 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.123473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9346 Printed all single excitations greater than 0.183164 Printed all double excitations greater than 0.080317 -------------------------- 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= 0.237422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2101419017 5.7182520250 2 0.2149347505 5.8486720754 3 0.2306955965 6.2775465118 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -124.228100452814502 @@ 1 2 -124.223307604002940 @@ 1 3 -124.207546757989846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7183 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2990 % Double Excitation Contribution (+/-): 3.5678 % / 3.1332 % ||T1||/||T2|| : 3.7314 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 | | 0.660996 | | 3 3 | 1 1 | 151 | | 0.660996 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068690 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066719 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068690 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066719 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.112206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.193183 Printed all double excitations greater than 0.051773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9727 % Double Excitation Contribution (+/-): 2.0425 % / 4.9849 % ||T1||/||T2|| : 3.6373 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 | | 0.663262 | | 3 3 | 1 1 | 151 | | -0.663262 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.067389 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.069623 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.067389 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.069623 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.120344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053018 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2677 % Double Excitation Contribution (+/-): 0.3606 % / 1.3717 % ||T1||/||T2|| : 7.5318 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 | | 0.890779 | | 1 1 | 3 5 | 111 | | 0.386471 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.027962 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037328 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.027962 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198260 Printed all double excitations greater than 0.026323 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= 0.230696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210241 5.720939 2 0.215051 5.851845 3 0.230724 6.278308 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 -124.207518782696695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3271 % Double Excitation Contribution (+/-): 3.5479 % / 3.1251 % ||T1||/||T2|| : 3.7398 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 | | 0.661078 | | 3 3 | 1 1 | 151 | | 0.661078 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068561 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066593 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068561 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066593 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.111689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9512 Printed all single excitations greater than 0.193212 Printed all double excitations greater than 0.051664 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8518 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0011 % Double Excitation Contribution (+/-): 2.0349 % / 4.9640 % ||T1||/||T2|| : 3.6453 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 | | 0.663378 | | 3 3 | 1 1 | 151 | | -0.663378 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.067249 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.069511 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.067249 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.069511 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.119847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.192874 Printed all double excitations greater than 0.052911 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2694 % Double Excitation Contribution (+/-): 0.3600 % / 1.3706 % ||T1||/||T2|| : 7.5355 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 | | 0.890759 | | 1 1 | 3 5 | 111 | | 0.386458 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.027913 | | 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037292 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.027913 | | 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.198262 Printed all double excitations greater than 0.026310 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= 0.215051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210495 5.727873 2 0.215330 5.859440 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= 0.215330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210499 5.727958 2 0.215333 5.859521 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -124.222908904242828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3932 % Double Excitation Contribution (+/-): 3.5013 % / 3.1056 % ||T1||/||T2|| : 3.7598 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 | | 0.661334 | | 3 3 | 1 1 | 151 | | 0.661334 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068226 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066260 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068226 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066260 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.110517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.193280 Printed all double excitations greater than 0.051408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0680 % Double Excitation Contribution (+/-): 2.0172 % / 4.9147 % ||T1||/||T2|| : 3.6641 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 | | 0.663652 | | 3 3 | 1 1 | 151 | | -0.663652 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.066900 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.069204 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.066900 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.069204 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.118724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.192944 Printed all double excitations greater than 0.052657 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.210499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.210554 5.729461 Converged root to diff. -0.000055 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -124.227688527431098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4114 % Double Excitation Contribution (+/-): 3.4884 % / 3.1002 % ||T1||/||T2|| : 3.7653 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 | | 0.661396 | | 3 3 | 1 1 | 151 | | 0.661396 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068142 | | 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066176 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068142 | | 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066176 | | 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.110178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.193299 Printed all double excitations greater than 0.051337 ******************************************************************************* -------------------------- 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= 0.362343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1927203966 5.2441887579 2 0.3013195847 8.1993229903 3 0.3389933227 9.2244775478 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.245521957850045 @@ 2 2 -124.136922769745382 @@ 2 3 -124.099249031812960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7537 % Double Excitation Contribution : 11.2463 % ||T1||/||T2|| : 2.8092 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 | | -0.233040 | | 2 1 | 1 5 | 61 | | 0.882470 | | 2 1 | 2 5 | 62 | | -0.199261 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.086415 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080439 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075978 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.136166 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.097241 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.188418 Printed all double excitations greater than 0.067071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5368 % Double Excitation Contribution : 18.4632 % ||T1||/||T2|| : 2.1015 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 | | 0.817781 | | 1 2 | 3 1 | 78 | | 0.297104 | | 2 1 | 1 4 | 46 | | 0.190002 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.192852 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.112889 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.115234 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.139964 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.123115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.180596 Printed all double excitations greater than 0.085938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7298 % Double Excitation Contribution : 28.2702 % ||T1||/||T2|| : 1.5929 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 | | -0.203776 | | 2 1 | 1 4 | 46 | | 0.755984 | | 2 1 | 1 5 | 61 | | 0.258514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264074 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154649 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.179552 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.108856 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.222898 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.119860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.169387 Printed all double excitations greater than 0.106339 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= 0.338993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192878 5.248475 2 0.301582 8.206470 3 0.339554 9.239734 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= 0.339554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192873 5.248354 2 0.301575 8.206272 3 0.339541 9.239370 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.098701738024573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8494 % Double Excitation Contribution : 11.1506 % ||T1||/||T2|| : 2.8228 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 | | -0.232720 | | 2 1 | 1 5 | 61 | | 0.883068 | | 2 1 | 2 5 | 62 | | -0.199370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085641 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079525 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075753 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.135682 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.096967 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.070608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.188520 Printed all double excitations greater than 0.066785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7596 % Double Excitation Contribution : 18.2404 % ||T1||/||T2|| : 2.1172 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 | | 0.819336 | | 1 2 | 3 1 | 78 | | 0.297507 | | 2 1 | 1 4 | 46 | | 0.188190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.191982 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.112509 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.113069 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.138857 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.121810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.180842 Printed all double excitations greater than 0.085418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0859 % Double Excitation Contribution : 27.9141 % ||T1||/||T2|| : 1.6070 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 | | -0.202285 | | 2 1 | 1 4 | 46 | | 0.758711 | | 2 1 | 1 5 | 61 | | 0.258616 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264416 | | 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154984 | | 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.176318 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.108424 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.219857 | | 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.118250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.169807 Printed all double excitations greater than 0.105668 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= 0.301575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193122 5.255115 2 0.301981 8.217309 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= 0.301981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193119 5.255031 2 0.301976 8.217177 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.136266654093831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9946 % Double Excitation Contribution : 11.0054 % ||T1||/||T2|| : 2.8437 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 | | -0.232137 | | 2 1 | 1 5 | 61 | | 0.884013 | | 2 1 | 2 5 | 62 | | -0.199504 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084465 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078166 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075425 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.134941 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.096554 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.069169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.188674 Printed all double excitations greater than 0.066349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0951 % Double Excitation Contribution : 17.9049 % ||T1||/||T2|| : 2.1413 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 | | 0.821682 | | 1 2 | 3 1 | 78 | | 0.298059 | | 2 1 | 1 4 | 46 | | 0.185357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.190688 | | 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111923 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.109782 | | 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.137144 | | 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.119851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.181213 Printed all double excitations greater than 0.084628 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193768 5.272696 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193765 5.272611 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -124.244477466206590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3542 % Double Excitation Contribution : 10.6458 % ||T1||/||T2|| : 2.8971 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 | | -0.230846 | | 2 1 | 1 5 | 61 | | 0.886302 | | 2 1 | 2 5 | 62 | | -0.199864 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081440 | | 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074692 | | 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.074593 | | 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.133033 | | 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.095477 | | 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.065598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.189055 Printed all double excitations greater than 0.065256 ******************************************************************************* -------------------------- 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= 0.302371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178954238 3.2080976727 2 0.2772785393 7.5451328648 3 0.2926205090 7.9626090984 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -124.320346930718927 @@ 2 2 -124.160963815231327 @@ 2 3 -124.145621845476313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7552 % Double Excitation Contribution (+/-): 0.2200 % / 1.0248 % ||T1||/||T2|| : 8.9069 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 | | 0.936400 | | 2 1 | 2 5 | 62 | | -0.287723 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025290 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029418 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022521 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1410 % Double Excitation Contribution (+/-): 1.4175 % / 6.4414 % ||T1||/||T2|| : 3.4241 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 | | -0.320923 | | 2 1 | 1 4 | 46 | | 0.845965 | | 2 1 | 2 4 | 47 | | -0.232784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105834 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063512 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.081925 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.099398 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.077639 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.062546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4124 % Double Excitation Contribution (+/-): 0.9629 % / 4.6247 % ||T1||/||T2|| : 4.1106 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 | | 0.848786 | | 1 2 | 3 1 | 78 | | 0.313232 | | 2 1 | 1 4 | 46 | | 0.298028 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.079291 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.052003 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.068345 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.056054 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.062701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047276 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= 0.292621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117910 3.208500 2 0.277460 7.550057 3 0.292715 7.965169 Converged root to diff. -0.000094 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -124.145527757888715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7588 % Double Excitation Contribution (+/-): 0.2190 % / 1.0222 % ||T1||/||T2|| : 8.9201 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 | | 0.936402 | | 2 1 | 2 5 | 62 | | -0.287737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025193 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029380 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022500 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2185 % Double Excitation Contribution (+/-): 1.3980 % / 6.3835 % ||T1||/||T2|| : 3.4425 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 | | -0.323897 | | 2 1 | 1 4 | 46 | | 0.845178 | | 2 1 | 2 4 | 47 | | -0.232602 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105487 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063351 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.080923 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.098316 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.077309 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192061 Printed all double excitations greater than 0.055791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4378 % Double Excitation Contribution (+/-): 0.9563 % / 4.6058 % ||T1||/||T2|| : 4.1205 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 | | 0.847880 | | 1 2 | 3 1 | 78 | | 0.312772 | | 2 1 | 1 4 | 46 | | 0.301198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.078989 | | 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.051841 | | 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.068023 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.055677 | | 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.062347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194358 Printed all double excitations greater than 0.047169 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= 0.277460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117935 3.209169 2 0.277705 7.556734 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= 0.277705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117935 3.209174 2 0.277705 7.556751 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -124.160536865230611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2173 % / 1.0172 % ||T1||/||T2|| : 8.9445 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 | | 0.936397 | | 2 1 | 2 5 | 62 | | -0.287796 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025037 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029333 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022473 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3363 % Double Excitation Contribution (+/-): 1.3634 % / 6.3003 % ||T1||/||T2|| : 3.4711 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 | | -0.327910 | | 2 1 | 1 4 | 46 | | 0.844205 | | 2 1 | 2 4 | 47 | | -0.232349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105342 | | 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063279 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.079126 | | 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.096516 | | 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.076918 | | 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.060669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192184 Printed all double excitations greater than 0.055367 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118166 3.215469 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118166 3.215474 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 -124.320075856022527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8236 % Double Excitation Contribution (+/-): 0.2034 % / 0.9730 % ||T1||/||T2|| : 9.1653 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 | | 0.936358 | | 2 1 | 2 5 | 62 | | -0.288283 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023743 | | 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.028796 | | 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022180 | | 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.027601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 ******************************************************************************* -------------------------- 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= 0.362343 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1927203966 5.2441887579 2 0.3013195847 8.1993229903 3 0.3389933227 9.2244775478 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.245521957850059 @@ 3 2 -124.136922769745397 @@ 3 3 -124.099249031812960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7537 % Double Excitation Contribution : 11.2463 % ||T1||/||T2|| : 2.8092 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 | | -0.233040 | | 3 1 | 1 5 | 61 | | 0.882470 | | 3 1 | 2 5 | 62 | | -0.199261 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080439 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.086415 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075978 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071569 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.136166 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.097241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.188418 Printed all double excitations greater than 0.067071 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5368 % Double Excitation Contribution : 18.4632 % ||T1||/||T2|| : 2.1015 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 | | 0.817781 | | 1 3 | 3 1 | 84 | | 0.297104 | | 3 1 | 1 4 | 46 | | 0.190002 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.115234 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.123115 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.139964 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.192852 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.112889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9440 Printed all single excitations greater than 0.180596 Printed all double excitations greater than 0.085938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7298 % Double Excitation Contribution : 28.2702 % ||T1||/||T2|| : 1.5929 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 | | -0.203776 | | 3 1 | 1 4 | 46 | | 0.755984 | | 3 1 | 1 5 | 61 | | 0.258514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264074 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154649 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.222898 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.108856 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.179552 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.119860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.169387 Printed all double excitations greater than 0.106339 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= 0.338993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192878 5.248475 2 0.301582 8.206470 3 0.339554 9.239734 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= 0.339554 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192873 5.248354 2 0.301575 8.206272 3 0.339541 9.239370 Converged root to diff. 0.000013 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.098701738024573 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8494 % Double Excitation Contribution : 11.1506 % ||T1||/||T2|| : 2.8228 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 | | -0.232720 | | 3 1 | 1 5 | 61 | | 0.883068 | | 3 1 | 2 5 | 62 | | -0.199370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079525 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085641 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075753 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.070608 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.135682 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.096967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.188520 Printed all double excitations greater than 0.066785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7596 % Double Excitation Contribution : 18.2404 % ||T1||/||T2|| : 2.1172 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 | | 0.819336 | | 1 3 | 3 1 | 84 | | 0.297507 | | 3 1 | 1 4 | 46 | | 0.188190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113069 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.121810 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.138857 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.191982 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.112509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.180842 Printed all double excitations greater than 0.085418 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.0859 % Double Excitation Contribution : 27.9141 % ||T1||/||T2|| : 1.6070 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 | | -0.202285 | | 3 1 | 1 4 | 46 | | 0.758711 | | 3 1 | 1 5 | 61 | | 0.258616 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264416 | | 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154984 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.219857 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.108424 | | 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.176318 | | 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.118250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9394 Printed all single excitations greater than 0.169807 Printed all double excitations greater than 0.105668 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= 0.301575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193122 5.255115 2 0.301981 8.217309 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= 0.301981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193119 5.255031 2 0.301976 8.217177 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.136266654093845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9946 % Double Excitation Contribution : 11.0054 % ||T1||/||T2|| : 2.8437 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 | | -0.232137 | | 3 1 | 1 5 | 61 | | 0.884013 | | 3 1 | 2 5 | 62 | | -0.199504 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078166 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084465 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075425 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.069169 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.134941 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.096554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.188674 Printed all double excitations greater than 0.066349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0951 % Double Excitation Contribution : 17.9049 % ||T1||/||T2|| : 2.1413 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 | | 0.821682 | | 1 3 | 3 1 | 84 | | 0.298059 | | 3 1 | 1 4 | 46 | | 0.185357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109782 | | 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.119851 | | 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.137144 | | 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.190688 | | 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.181213 Printed all double excitations greater than 0.084628 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193768 5.272696 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193768 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193765 5.272611 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -124.244477466206590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3542 % Double Excitation Contribution : 10.6458 % ||T1||/||T2|| : 2.8971 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 | | -0.230846 | | 3 1 | 1 5 | 61 | | 0.886302 | | 3 1 | 2 5 | 62 | | -0.199864 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074692 | | 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081440 | | 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.074593 | | 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.065598 | | 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.133033 | | 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.095477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.189055 Printed all double excitations greater than 0.065256 ******************************************************************************* -------------------------- 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= 0.302371 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1178954238 3.2080976727 2 0.2772785393 7.5451328648 3 0.2926205090 7.9626090984 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -124.320346930718927 @@ 3 2 -124.160963815231341 @@ 3 3 -124.145621845476313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7552 % Double Excitation Contribution (+/-): 0.2200 % / 1.0248 % ||T1||/||T2|| : 8.9069 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 | | 0.936400 | | 3 1 | 2 5 | 62 | | -0.287723 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025290 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029418 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022521 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029712 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198751 Printed all double excitations greater than 0.022314 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1410 % Double Excitation Contribution (+/-): 1.4175 % / 6.4414 % ||T1||/||T2|| : 3.4241 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 | | -0.320923 | | 3 1 | 1 4 | 46 | | 0.845965 | | 3 1 | 2 4 | 47 | | -0.232784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105834 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063512 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.077639 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.099398 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.081925 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.062546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.191980 Printed all double excitations greater than 0.056068 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4124 % Double Excitation Contribution (+/-): 0.9629 % / 4.6247 % ||T1||/||T2|| : 4.1106 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 | | 0.848786 | | 1 3 | 3 1 | 84 | | 0.313232 | | 3 1 | 1 4 | 46 | | 0.298028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.062701 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.068345 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.079291 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.052003 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.056054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.194332 Printed all double excitations greater than 0.047276 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= 0.292621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117910 3.208500 2 0.277460 7.550057 3 0.292715 7.965169 Converged root to diff. -0.000094 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -124.145527757888729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2085 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7588 % Double Excitation Contribution (+/-): 0.2190 % / 1.0222 % ||T1||/||T2|| : 8.9201 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 | | 0.936402 | | 3 1 | 2 5 | 62 | | -0.287737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025193 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029380 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022500 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022282 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2185 % Double Excitation Contribution (+/-): 1.3980 % / 6.3835 % ||T1||/||T2|| : 3.4425 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 | | -0.323897 | | 3 1 | 1 4 | 46 | | 0.845178 | | 3 1 | 2 4 | 47 | | -0.232602 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105487 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063351 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.077309 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.098316 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.080923 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.061942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192061 Printed all double excitations greater than 0.055791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.9652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4378 % Double Excitation Contribution (+/-): 0.9563 % / 4.6058 % ||T1||/||T2|| : 4.1205 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 | | 0.847880 | | 1 3 | 3 1 | 84 | | 0.312772 | | 3 1 | 1 4 | 46 | | 0.301198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.062347 | | 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.068023 | | 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.078989 | | 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.051841 | | 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.055677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.194358 Printed all double excitations greater than 0.047169 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= 0.277460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117935 3.209169 2 0.277705 7.556734 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= 0.277705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117935 3.209174 2 0.277705 7.556751 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -124.160536865230625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7655 % Double Excitation Contribution (+/-): 0.2173 % / 1.0172 % ||T1||/||T2|| : 8.9445 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 | | 0.936397 | | 3 1 | 2 5 | 62 | | -0.287796 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025037 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029333 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022473 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198762 Printed all double excitations greater than 0.022222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5568 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3363 % Double Excitation Contribution (+/-): 1.3634 % / 6.3003 % ||T1||/||T2|| : 3.4711 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 | | -0.327910 | | 3 1 | 1 4 | 46 | | 0.844205 | | 3 1 | 2 4 | 47 | | -0.232349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105342 | | 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063279 | | 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.076918 | | 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.096516 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.079126 | | 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.060669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.192184 Printed all double excitations greater than 0.055367 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.117935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118166 3.215469 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118166 3.215474 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 -124.320075856022527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8236 % Double Excitation Contribution (+/-): 0.2034 % / 0.9730 % ||T1||/||T2|| : 9.1653 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 | | 0.936358 | | 3 1 | 2 5 | 62 | | -0.288283 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023743 | | 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.028796 | | 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022180 | | 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 ******************************************************************************* -------------------------- 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= 0.418742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2107849607 5.7357505510 2 0.2136251353 5.8130356342 3 0.3617769262 9.8444509372 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.227457393795646 @@ 4 2 -124.224617219159654 @@ 4 3 -124.076465428282702 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8636 % Double Excitation Contribution : 21.1364 % ||T1||/||T2|| : 1.9316 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 | | 0.610606 | | 3 2 | 1 1 | 31 | | 0.610606 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.136175 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.132902 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.132902 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136342 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.136175 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.136342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9248 Printed all single excitations greater than 0.177610 Printed all double excitations greater than 0.091949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6271 % Double Excitation Contribution : 20.3729 % ||T1||/||T2|| : 1.9770 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 | | -0.613646 | | 3 2 | 1 1 | 31 | | 0.613646 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.136731 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.132222 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.132222 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.132222 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.136731 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.132222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9276 Printed all single excitations greater than 0.178468 Printed all double excitations greater than 0.090273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8736 % Double Excitation Contribution : 95.1264 % ||T1||/||T2|| : 0.2263 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 | | 0.046604 | | 3 2 | 1 1 | 31 | | 0.046604 | | 4 1 | 1 5 | 25 | | -0.203965 | | 4 1 | 3 5 | 27 | | -0.047639 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.889954 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.227456 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.227456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.044153 Printed all double excitations greater than 0.195065 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= 0.361777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212415 5.780102 2 0.215166 5.854954 3 0.363811 9.899805 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= 0.363811 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212360 5.778614 2 0.215114 5.853553 3 0.363742 9.897913 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.074500724820851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.6142 % Double Excitation Contribution : 20.3858 % ||T1||/||T2|| : 1.9762 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 | | 0.613672 | | 3 2 | 1 1 | 31 | | 0.613672 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.133651 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128741 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.128741 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.132436 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.133651 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.132436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9258 Printed all single excitations greater than 0.178454 Printed all double excitations greater than 0.090301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3946 % Double Excitation Contribution : 19.6054 % ||T1||/||T2|| : 2.0250 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 | | -0.616773 | | 3 2 | 1 1 | 31 | | 0.616773 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.134302 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.127857 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.127857 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.127857 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.134302 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.127857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9286 Printed all single excitations greater than 0.179326 Printed all double excitations greater than 0.088556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9617 % Double Excitation Contribution : 95.0383 % ||T1||/||T2|| : 0.2285 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 | | 0.047274 | | 3 2 | 1 1 | 31 | | 0.047274 | | 4 1 | 1 5 | 25 | | -0.205793 | | 4 1 | 3 5 | 27 | | -0.047898 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.889096 | | 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.227744 | | 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.227744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.044550 Printed all double excitations greater than 0.194975 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= 0.215114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215943 5.876113 2 0.218511 5.945985 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= 0.218511 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215873 5.874194 2 0.218442 5.944109 Converged root to diff. 0.000069 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.219800365802769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2370 % Double Excitation Contribution : 18.7630 % ||T1||/||T2|| : 2.0808 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 | | 0.620269 | | 3 2 | 1 1 | 31 | | 0.620269 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.127902 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.119573 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.119573 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123794 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.127902 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.123794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9281 Printed all single excitations greater than 0.180263 Printed all double excitations greater than 0.086633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0458 % Double Excitation Contribution : 17.9542 % ||T1||/||T2|| : 2.1377 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 | | -0.623445 | | 3 2 | 1 1 | 31 | | 0.623445 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.128704 | | 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.084864 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.118283 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.118283 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.118283 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.128704 | | 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.084864 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.118283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.181158 Printed all double excitations greater than 0.084745 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215926 5.875638 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.222316637254224 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.2614 % Double Excitation Contribution : 18.7386 % ||T1||/||T2|| : 2.0824 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 | | 0.620364 | | 3 2 | 1 1 | 31 | | 0.620364 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.127837 | | 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.119425 | | 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.119425 | | 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123652 | | 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.127837 | | 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.123652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.180290 Printed all double excitations greater than 0.086576 ******************************************************************************* -------------------------- 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= 0.392414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2116438407 5.7591218662 2 0.2130446855 5.7972407903 3 0.3147093339 8.5636765989 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -124.226598513739575 @@ 4 2 -124.225197669011010 @@ 4 3 -124.123533020596156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1592 % Double Excitation Contribution (+/-): 2.2486 % / 5.5922 % ||T1||/||T2|| : 3.4284 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 | | 0.659958 | | 3 2 | 1 1 | 31 | | 0.659958 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.071238 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.073336 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.064869 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.064869 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.068685 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.071238 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.073336 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.068685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.191999 Printed all double excitations greater than 0.056003 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6811 % Double Excitation Contribution (+/-): 2.3097 % / 6.0092 % ||T1||/||T2|| : 3.3198 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 | | -0.658543 | | 3 2 | 1 1 | 31 | | 0.658543 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.071898 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.073856 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.066003 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.066003 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.071684 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.071898 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.073856 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.071684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9527 Printed all single excitations greater than 0.191501 Printed all double excitations greater than 0.057685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8666 % Double Excitation Contribution (+/-): 11.7962 % / 85.3372 % ||T1||/||T2|| : 0.1718 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 | | -0.116765 | | 3 2 | 1 1 | 31 | | 0.116765 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.310927 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.825667 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.235941 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.235941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.033862 Printed all double excitations greater than 0.197113 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= 0.314709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213399 5.806880 2 0.214982 5.849969 3 0.318255 8.660168 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= 0.318255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213327 5.804920 2 0.214901 5.847762 3 0.318101 8.655966 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= 0.318101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.213325 5.804873 2 0.214900 5.847718 3 0.318108 8.656150 Converged root to diff. -0.000007 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -124.120134685286075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5839 % Double Excitation Contribution (+/-): 2.1414 % / 5.2747 % ||T1||/||T2|| : 3.5333 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 | | 0.661689 | | 3 2 | 1 1 | 31 | | 0.661689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.069246 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.071461 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.061301 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.061301 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.065401 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.069246 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.071461 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.192441 Printed all double excitations greater than 0.054465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1190 % Double Excitation Contribution (+/-): 2.1963 % / 5.6847 % ||T1||/||T2|| : 3.4189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | -0.660340 | | 3 2 | 1 1 | 31 | | 0.660340 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.069837 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.071932 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.062544 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.062544 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.068673 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.069837 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.071932 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.068673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.191957 Printed all double excitations greater than 0.056146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6562 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.9334 % Double Excitation Contribution (+/-): 11.5303 % / 85.5362 % ||T1||/||T2|| : 0.1738 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 | | -0.118188 | | 3 2 | 1 1 | 31 | | 0.118188 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.307239 | | 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.827296 | | 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.236659 | | 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.236659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.034255 Printed all double excitations greater than 0.197045 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= 0.214900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215344 5.859816 2 0.217136 5.908563 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= 0.217136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215296 5.858498 2 0.217081 5.907077 Converged root to diff. 0.000055 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -124.221161266362216 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0606 % Double Excitation Contribution (+/-): 2.0186 % / 4.9209 % ||T1||/||T2|| : 3.6620 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 46 | | 0.663634 | | 3 2 | 1 1 | 31 | | 0.663634 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.066915 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.069236 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.057239 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.057239 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061630 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.066915 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.069236 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.192936 Printed all double excitations greater than 0.052686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6127 % Double Excitation Contribution (+/-): 2.0667 % / 5.3206 % ||T1||/||T2|| : 3.5407 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 | | -0.662370 | | 3 2 | 1 1 | 31 | | 0.662370 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.067429 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.069620 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.058597 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.058597 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.065191 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.067429 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.069620 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.192471 Printed all double excitations greater than 0.054359 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.215296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.215339 5.859669 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -124.222903489776016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0665 % Double Excitation Contribution (+/-): 2.0171 % / 4.9164 % ||T1||/||T2|| : 3.6637 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 | | 0.663654 | | 3 2 | 1 1 | 31 | | 0.663654 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.066895 | | 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.069210 | | 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.057201 | | 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.057201 | | 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061585 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.066895 | | 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.069210 | | 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.192942 Printed all double excitations greater than 0.052663 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -124.0452352985 Total MP2 energy: -124.4079377261 Total CC2 energy: -124.4212144263 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2004095 | 5.45342 | 43984.795 | 87.01 | | ^1A1 | 2 | 0.2007392 | 5.46239 | 44057.164 | 89.76 | | ^1A1 | 3 | 0.3316579 | 9.02487 | 72790.497 | 93.99 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1955281 | 5.32059 | 42913.453 | 96.01 | | ^3A1 | 2 | 0.1999879 | 5.44195 | 43892.266 | 95.75 | | ^3A1 | 3 | 0.2306293 | 6.27574 | 50617.281 | 99.07 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1903006 | 5.17834 | 41766.146 | 93.15 | | ^1B1 | 2 | 0.3080266 | 8.38183 | 67604.015 | 90.81 | | ^1B1 | 3 | 0.3587391 | 9.76179 | 78734.141 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1074858 | 2.92484 | 23590.406 | 99.29 | | ^3B1 | 2 | 0.2839999 | 7.72803 | 62330.767 | 97.07 | | ^3B1 | 3 | 0.2965695 | 8.07007 | 65089.475 | 96.98 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1903006 | 5.17834 | 41766.146 | 93.15 | | ^1B2 | 2 | 0.3080266 | 8.38183 | 67604.015 | 90.81 | | ^1B2 | 3 | 0.3587391 | 9.76179 | 78734.141 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1074858 | 2.92484 | 23590.406 | 99.29 | | ^3B2 | 2 | 0.2839999 | 7.72803 | 62330.767 | 97.07 | | ^3B2 | 3 | 0.2965695 | 8.07007 | 65089.475 | 96.98 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2007382 | 5.46236 | 44056.932 | 87.48 | | ^1A2 | 2 | 0.2026770 | 5.51512 | 44482.456 | 88.22 | | ^1A2 | 3 | 0.4963646 | 13.50677 | 108939.441 | 88.01 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1999875 | 5.44194 | 43892.192 | 95.75 | | ^3A2 | 2 | 0.2023190 | 5.50538 | 44403.883 | 95.48 | | ^3A2 | 3 | 0.4972176 | 13.52998 | 109126.650 | 95.25 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2208049524 2 ^1A1 -124.2204752151 3 ^1A1 -124.0895565160 1 ^3A1 -124.2256863436 2 ^3A1 -124.2212265476 3 ^3A1 -124.1905851221 1 ^1B1 -124.2309138618 2 ^1B1 -124.1131878650 3 ^1B1 -124.0624752818 1 ^3B1 -124.3137286285 2 ^3B1 -124.1372145529 3 ^3B1 -124.1246449527 1 ^1B2 -124.2309138618 2 ^1B2 -124.1131878650 3 ^1B2 -124.0624752818 1 ^3B2 -124.3137286285 2 ^3B2 -124.1372145529 3 ^3B2 -124.1246449527 1 ^1A2 -124.2204762717 2 ^1A2 -124.2185374439 3 ^1A2 -123.9248498074 1 ^3A2 -124.2212268813 2 ^3A2 -124.2188954474 3 ^3A2 -123.9239968194 Total SCF energy: -124.0452352985 Total RSTAR energy: -124.4212144263 Total CCSD energy: -124.4195171339 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2412688 | 6.56526 | 52952.380 | 92.09 | | ^1A1 | 2 | 0.2572311 | 6.99961 | 56455.705 | 92.20 | | ^1A1 | 3 | 0.3482017 | 9.47505 | 76421.437 | 91.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2281499 | 6.20827 | 50073.117 | 97.96 | | ^3A1 | 2 | 0.2334487 | 6.35246 | 51236.077 | 98.47 | | ^3A1 | 3 | 0.2374217 | 6.46057 | 52108.049 | 97.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1980077 | 5.38806 | 43457.658 | 92.80 | | ^1B1 | 2 | 0.3123531 | 8.49956 | 68553.587 | 91.08 | | ^1B1 | 3 | 0.3623434 | 9.85986 | 79525.176 | 87.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1162351 | 3.16292 | 25510.661 | 99.24 | | ^3B1 | 2 | 0.2907037 | 7.91045 | 63802.083 | 97.38 | | ^3B1 | 3 | 0.3023711 | 8.22794 | 66362.785 | 97.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1980077 | 5.38806 | 43457.658 | 92.80 | | ^1B2 | 2 | 0.3123531 | 8.49956 | 68553.587 | 91.08 | | ^1B2 | 3 | 0.3623434 | 9.85986 | 79525.176 | 87.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1162351 | 3.16292 | 25510.661 | 99.24 | | ^3B2 | 2 | 0.2907037 | 7.91045 | 63802.083 | 97.38 | | ^3B2 | 3 | 0.3023711 | 8.22794 | 66362.785 | 97.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2412678 | 6.56523 | 52952.161 | 91.32 | | ^1A2 | 2 | 0.2431072 | 6.61528 | 53355.858 | 92.17 | | ^1A2 | 3 | 0.4187425 | 11.39456 | 91903.348 | 8.12 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2374188 | 6.46049 | 52107.398 | 97.16 | | ^3A2 | 2 | 0.2410954 | 6.56054 | 52914.329 | 96.88 | | ^3A2 | 3 | 0.3924137 | 10.67812 | 86124.852 | 3.59 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.1782483380 2 ^1A1 -124.1622860130 3 ^1A1 -124.0713154437 1 ^3A1 -124.1913672213 2 ^3A1 -124.1860683865 3 ^3A1 -124.1820953912 1 ^1B1 -124.2215094733 2 ^1B1 -124.1071640038 3 ^1B1 -124.0571737656 1 ^3B1 -124.3032820069 2 ^3B1 -124.1288134506 3 ^3B1 -124.1171460365 1 ^1B2 -124.2215094733 2 ^1B2 -124.1071640038 3 ^1B2 -124.0571737656 1 ^3B2 -124.3032820069 2 ^3B2 -124.1288134506 3 ^3B2 -124.1171460365 1 ^1A2 -124.1782493325 2 ^1A2 -124.1764099534 3 ^1A2 -124.0007746672 1 ^3A2 -124.1820983570 2 ^3A2 -124.1784217069 3 ^3A2 -124.0271034307 Total SCF energy: -124.0452352985 Total RSTAR energy: -124.4195171339 Total CC3 energy: -124.4382423545 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.2159253 | 5.87563 | 47390.124 | 83.87 | | ^1A1 | 2 | 0.2204696 | 5.99928 | 48387.491 | 79.74 | | ^1A1 | 3 | 0.3373007 | 9.17842 | 74028.951 | 87.48 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2105538 | 5.72946 | 46211.223 | 93.41 | | ^3A1 | 2 | 0.2153335 | 5.85952 | 47260.229 | 93.07 | | ^3A1 | 3 | 0.2307236 | 6.27831 | 50637.970 | 98.27 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1937649 | 5.27261 | 42526.477 | 89.35 | | ^1B1 | 2 | 0.3019757 | 8.21718 | 66276.005 | 82.10 | | ^1B1 | 3 | 0.3395406 | 9.23937 | 74520.551 | 72.09 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1181665 | 3.21547 | 25934.548 | 98.82 | | ^3B1 | 2 | 0.2777055 | 7.55675 | 60949.309 | 92.34 | | ^3B1 | 3 | 0.2927146 | 7.96517 | 64243.428 | 94.44 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1937649 | 5.27261 | 42526.477 | 89.35 | | ^1B2 | 2 | 0.3019757 | 8.21718 | 66276.005 | 82.10 | | ^1B2 | 3 | 0.3395406 | 9.23937 | 74520.551 | 72.09 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1181665 | 3.21547 | 25934.548 | 98.82 | | ^3B2 | 2 | 0.2777055 | 7.55675 | 60949.309 | 92.34 | | ^3B2 | 3 | 0.2927146 | 7.96517 | 64243.428 | 94.44 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2159257 | 5.87564 | 47390.217 | 81.26 | | ^1A2 | 2 | 0.2184420 | 5.94411 | 47942.474 | 82.05 | | ^1A2 | 3 | 0.3637416 | 9.89791 | 79832.059 | 4.96 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2153389 | 5.85967 | 47261.418 | 93.07 | | ^3A2 | 2 | 0.2170811 | 5.90708 | 47643.791 | 92.61 | | ^3A2 | 3 | 0.3181077 | 8.65615 | 69816.563 | 2.93 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -124.2223170617 2 ^1A1 -124.2177727199 3 ^1A1 -124.1009416306 1 ^3A1 -124.2276885274 2 ^3A1 -124.2229089042 3 ^3A1 -124.2075187827 1 ^1B1 -124.2444774662 2 ^1B1 -124.1362666541 3 ^1B1 -124.0987017380 1 ^3B1 -124.3200758560 2 ^3B1 -124.1605368652 3 ^3B1 -124.1455277579 1 ^1B2 -124.2444774662 2 ^1B2 -124.1362666541 3 ^1B2 -124.0987017380 1 ^3B2 -124.3200758560 2 ^3B2 -124.1605368652 3 ^3B2 -124.1455277579 1 ^1A2 -124.2223166373 2 ^1A2 -124.2198003658 3 ^1A2 -124.0745007248 1 ^3A2 -124.2229034898 2 ^3A2 -124.2211612664 3 ^3A2 -124.1201346853 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34106.079 3455.356 Date and time (Linux) : Wed Oct 9 16:50:15 2019 Host name : nazare072.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 28 minutes 27 seconds Total wall time used in DALTON: 57 minutes 36 seconds Date and time (Linux) : Wed Oct 9 16:50:15 2019 Host name : nazare072.cluster