************************************************************************ *************** 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) : Thu Jan 16 09:12:20 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/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=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.800 ******************************************************************* *********** 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: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 17.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 17 : "/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 ---------------------------- 17 : 0.00000000 0.00000000 0.05042392 Isotope 1 1 : 0.00000000 0.00000000 -1.74957608 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 --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % 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 ---------------------------------------------------------------------- H 1 1.0000 17 15 [5s2p1d|3s2p1d] Cl 1 17.0000 64 39 [15s9p2d1f|5s4p2d1f] ---------------------------------------------------------------------- total: 2 18.0000 81 54 ---------------------------------------------------------------------- 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 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.7495760837 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0504239163 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.888777 0.000000 1.000000 0.000000 IC 0.888777 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 568623.06 MHz ( 18.967224 cm-1) @ Nuclear repulsion energy : 9.444444444444 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 26 12 12 4 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H s 3 4 H pz 6 5 H pz 9 6 H dxx 10 7 H dyy 13 8 H dzz 15 9 Cl s 16 10 Cl s 17 11 Cl s 18 12 Cl s 19 13 Cl s 20 14 Cl pz 23 15 Cl pz 26 16 Cl pz 29 17 Cl pz 32 18 Cl dxx 33 19 Cl dyy 36 20 Cl dzz 38 21 Cl dxx 39 22 Cl dyy 42 23 Cl dzz 44 24 Cl fxxz 47 25 Cl fyyz 52 26 Cl fzzz 54 Symmetry B1 ( 2) 27 H px 4 28 H px 7 29 H dxz 12 30 Cl px 21 31 Cl px 24 32 Cl px 27 33 Cl px 30 34 Cl dxz 35 35 Cl dxz 41 36 Cl fxxx 45 37 Cl fxyy 48 38 Cl fxzz 50 Symmetry B2 ( 3) 39 H py 5 40 H py 8 41 H dyz 14 42 Cl py 22 43 Cl py 25 44 Cl py 28 45 Cl py 31 46 Cl dyz 37 47 Cl dyz 43 48 Cl fxxy 46 49 Cl fyyy 51 50 Cl fyzz 53 Symmetry A2 ( 4) 51 H dxy 11 52 Cl dxy 34 53 Cl dxy 40 54 Cl fxyz 49 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 -0.89236951 -2.26817690 -7.56582375 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 254779 ( 23.1% ) HERMIT - Megabytes written: 2.920 Time used in TWOINT is 0.27 seconds Total CPU time used in HERMIT: 0.32 seconds Total wall time used in HERMIT: 0.12 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: 9 3 3 1 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 -104.884616 -10.699109 -8.074438 -2.579658 -0.679982 -0.259870 -0.222224 -0.060692 -0.015559 Huckel EWMO eigenvalues for symmetry : 2 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 3 -8.072200 -0.506400 -0.055556 Huckel EWMO eigenvalues for symmetry : 4 -0.055556 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Thu Jan 16 09:12:20 2020 Host name : nazare094.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 18 @ 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 54 | 26 12 12 4 @ Number of basis functions 54 | 26 12 12 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -459.797174262 1.85D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001889 @ MULPOP H 0.25; Cl -0.25; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.975067604 3.85D-01 -1.78D-01 5 2 2 0 Virial theorem: -V/T = 1.996903 @ MULPOP H 0.15; Cl -0.15; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.985272463 9.96D-02 -1.02D-02 5 2 2 0 Virial theorem: -V/T = 1.998102 @ MULPOP H 0.15; Cl -0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.986272805 2.13D-02 -1.00D-03 5 2 2 0 Virial theorem: -V/T = 1.997857 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 5 -459.986338336 2.44D-03 -6.55D-05 5 2 2 0 Virial theorem: -V/T = 1.997863 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 6 -459.986339171 2.69D-04 -8.35D-07 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 7 -459.986339180 4.43D-05 -8.92D-09 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 8 -459.986339180 1.49D-05 -2.81D-10 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 9 -459.986339180 3.11D-06 -3.12D-11 5 2 2 0 Virial theorem: -V/T = 1.997866 @ MULPOP H 0.16; Cl -0.16; ----------------------------------------------------------------------------- @ 10 -459.986339180 3.89D-07 -1.48D-12 5 2 2 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -459.986339180343 3.89D-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 : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82321574 -10.56435360 -8.03437049 -1.20533797 -0.68606875 0.15430277 0.32023980 0.40236561 0.62990179 0.65113570 1.00958988 1.45371084 1.58827718 1.83411481 2.22707447 2.34128861 2.46378884 2.70636490 3.71148380 3.85382890 4.18055286 4.58186663 5.38331914 6.31015595 8.74054929 2 B1 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287 1.72920926 2.16439163 2.39995203 2.72865120 4.03709621 4.38391831 5.07078847 3 B2 -8.02704085 -0.48508990 0.42836718 0.57942962 1.18276287 1.72920926 2.16439163 2.39995203 2.72865120 4.03709621 4.38391831 5.07078847 4 A2 0.65113570 2.22707447 2.34128861 3.85382890 E(LUMO) : 0.15430277 au (symmetry 1) - E(HOMO) : -0.48508990 au (symmetry 3) ------------------------------------------ gap : 0.63939267 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.112 0.028 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.986339180343 @ Nuclear repulsion: 9.444444444444 @ Electronic energy: -469.430783624788 @ Final gradient norm: 0.000000388835 Date and time (Linux) : Thu Jan 16 09:12:20 2020 Host name : nazare094.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 16Jan20 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :s 0.0000 -0.0020 -0.0071 0.6933 -0.7057 0.2529 -0.0587 2 H :s 0.0001 0.0023 0.0027 -0.2475 0.1313 0.1538 -2.1026 3 H :s 0.0000 -0.0001 0.0021 -0.2542 0.2413 2.8423 -0.4768 4 H :pz 0.0000 -0.0000 -0.0012 0.0224 -0.0142 0.0038 -0.0261 5 H :pz 0.0000 0.0006 -0.0009 0.0033 0.0027 0.3049 -0.2254 6 H :dxx 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610 7 H :dyy 0.0000 0.0001 0.0003 -0.0003 0.0032 0.0200 0.0610 8 H :dzz 0.0000 0.0001 -0.0006 0.0038 0.0012 0.0429 0.0487 9 Cl :s 1.0000 0.0008 0.0003 -0.0030 0.0007 0.0104 0.0048 10 Cl :s -0.0002 -0.9947 0.0062 -0.0317 0.0116 0.0501 0.0353 11 Cl :s -0.0007 0.0087 -0.0016 0.8260 0.4070 -0.1800 0.1852 12 Cl :s -0.0000 -0.0064 -0.0013 0.0133 -0.0158 0.2471 -0.0377 13 Cl :s 0.0002 0.0047 0.0022 -0.0743 0.2035 -3.3408 1.7205 14 Cl :pz 0.0000 0.0063 1.0064 0.0297 -0.0513 -0.0480 0.1213 15 Cl :pz 0.0002 0.0057 0.0261 -0.1794 0.6906 0.0260 0.4568 16 Cl :pz -0.0000 -0.0010 -0.0095 -0.0171 0.0511 0.1529 -0.2362 17 Cl :pz -0.0001 -0.0026 -0.0122 0.0508 -0.0794 1.1872 -1.9757 18 Cl :dxx 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403 19 Cl :dyy 0.0001 -0.0008 0.0005 -0.0049 0.0142 0.0319 0.0403 20 Cl :dzz 0.0001 -0.0016 0.0000 0.0227 -0.0342 0.0176 -0.0834 21 Cl :dxx 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304 22 Cl :dyy 0.0000 -0.0023 -0.0001 0.0027 0.0027 0.2540 -0.0304 23 Cl :dzz 0.0000 -0.0024 -0.0002 0.0184 -0.0330 0.1171 0.0069 24 Cl :fxxz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499 25 Cl :fyyz -0.0000 -0.0004 -0.0023 0.0029 -0.0018 0.0245 -0.0499 26 Cl :fzzz -0.0000 -0.0002 -0.0019 -0.0020 0.0065 0.0416 -0.0567 Orbital 8 9 10 11 12 13 14 1 H :s 0.0377 -0.2167 0.0000 1.0595 0.7247 -4.0641 2.7098 2 H :s 0.7198 -1.7734 -0.0000 -4.3368 3.3240 4.9547 1.1777 3 H :s 1.2779 -3.3817 0.0000 -0.1972 -1.4420 1.6380 0.9475 4 H :pz -0.0036 -0.0929 -0.0000 -0.0571 0.0210 0.0853 -0.0154 5 H :pz 0.1045 -1.2799 -0.0000 0.3305 1.3908 1.1302 2.1541 6 H :dxx -0.0154 -0.0135 0.0006 0.0830 0.0381 -0.2999 0.1336 7 H :dyy -0.0154 -0.0135 -0.0006 0.0830 0.0381 -0.2999 0.1336 8 H :dzz -0.0218 -0.0922 -0.0000 0.1377 0.0924 -0.1691 0.2317 9 Cl :s 0.0275 -0.0058 0.0000 0.0149 0.0610 -0.0597 -0.1556 10 Cl :s 0.0945 0.0074 0.0000 0.1273 0.7607 -0.3765 -1.2011 11 Cl :s 0.3548 -0.2869 0.0000 0.3705 2.6668 -0.6970 -3.0808 12 Cl :s 1.3926 -1.1362 -0.0000 -0.2966 -3.2566 -0.1433 0.8106 13 Cl :s -7.3016 9.1806 -0.0000 2.2358 7.7174 -0.6636 -4.8448 14 Cl :pz 0.7591 0.1780 -0.0000 -0.5853 0.7763 -1.9207 -1.1950 15 Cl :pz 3.0401 1.1245 -0.0000 -2.1947 3.1005 -6.2084 -3.2553 16 Cl :pz -1.0484 -0.5184 0.0000 0.7938 -0.6133 3.1934 2.5269 17 Cl :pz -1.0347 -3.0335 0.0000 -0.3926 -1.1824 3.1223 2.8454 18 Cl :dxx 0.1995 -0.1945 -0.0816 -0.0928 -0.5616 0.0512 0.0805 19 Cl :dyy 0.1995 -0.1945 0.0816 -0.0928 -0.5616 0.0512 0.0805 20 Cl :dzz 0.2606 -0.0546 0.0000 0.0303 -0.5124 -0.2543 0.2105 21 Cl :dxx 1.0182 -1.1202 -0.4471 -0.5127 -2.1933 -0.1560 1.0480 22 Cl :dyy 1.0182 -1.1202 0.4471 -0.5127 -2.1933 -0.1560 1.0480 23 Cl :dzz 1.0537 -0.3342 0.0000 0.6670 -3.0737 0.3608 -0.0079 24 Cl :fxxz -0.1081 -0.0869 0.0062 0.0658 0.0494 0.3249 0.4520 25 Cl :fyyz -0.1081 -0.0869 -0.0062 0.0658 0.0494 0.3249 0.4520 26 Cl :fzzz -0.1029 -0.1546 0.0000 0.0193 0.0792 0.4736 0.4032 Orbital 15 6 H :dxx -0.0329 7 H :dyy 0.0329 18 Cl :dxx -0.6109 19 Cl :dyy 0.6109 21 Cl :dxx 0.4388 22 Cl :dyy -0.4388 24 Cl :fxxz 0.0466 25 Cl :fyyz -0.0466 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :px 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885 2 H :px -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638 3 H :dxz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699 4 Cl :px 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068 5 Cl :px 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107 6 Cl :px -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840 7 Cl :px -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437 8 Cl :dxz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105 9 Cl :dxz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268 10 Cl :fxxx -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 11 Cl :fxyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 12 Cl :fxzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898 Orbital 8 9 10 11 12 1 H :px 0.0000 -0.0612 1.0447 -0.4239 0.9841 2 H :px -0.0000 1.4920 -1.0939 0.4155 1.2169 3 H :dxz 0.0000 0.2552 -0.6957 0.1277 1.6614 4 Cl :px 0.0000 -0.7242 -0.7073 -2.9756 -0.1073 5 Cl :px 0.0000 -2.3478 -3.0402 -12.2317 -0.5406 6 Cl :px -0.0000 1.0008 1.0207 3.7427 -0.2135 7 Cl :px -0.0000 0.6422 1.4309 4.8585 0.0490 8 Cl :dxz 0.0000 -0.3571 -0.0552 -0.0626 0.9323 9 Cl :dxz -0.0000 1.1887 -0.3595 0.1583 0.8415 10 Cl :fxxx -0.2041 0.2561 0.3428 1.0268 0.0585 11 Cl :fxyy 0.6124 0.2561 0.3428 1.0268 0.0585 12 Cl :fxzz 0.0000 -0.7374 0.2272 1.0725 -0.8381 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 H :py 0.0001 -0.0122 0.0009 0.0236 -0.0711 -0.0036 -0.1885 2 H :py -0.0001 -0.0297 0.0941 -0.4498 2.0520 -0.1938 -0.0638 3 H :dyz -0.0000 -0.0046 0.0194 -0.0063 0.1437 0.0175 -0.0699 4 Cl :py 1.0058 0.0134 1.2515 0.2608 -0.5335 3.9489 -0.1068 5 Cl :py 0.0200 -0.9298 4.9232 1.0026 -1.9676 12.5018 -0.3107 6 Cl :py -0.0082 -0.0162 -1.7594 -0.3528 0.6490 -6.0831 0.1840 7 Cl :py -0.0094 -0.0358 -3.3612 -0.3661 0.2888 -5.4702 0.1437 8 Cl :dyz -0.0007 0.0102 -0.0144 0.1718 0.1170 0.0246 1.1105 9 Cl :dyz 0.0002 0.0102 0.0093 0.5947 1.3905 -0.1438 -0.9268 10 Cl :fxxy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 11 Cl :fyyy -0.0016 -0.0009 -0.1962 -0.0357 0.0483 -0.7116 0.0627 12 Cl :fyzz -0.0014 -0.0050 -0.2050 -0.0285 -0.0466 -0.7550 -0.0898 Orbital 8 9 10 11 12 1 H :py 0.0000 -0.0612 1.0447 -0.4239 0.9841 2 H :py -0.0000 1.4920 -1.0939 0.4155 1.2169 3 H :dyz 0.0000 0.2552 -0.6957 0.1277 1.6614 4 Cl :py 0.0000 -0.7242 -0.7073 -2.9756 -0.1073 5 Cl :py 0.0000 -2.3478 -3.0402 -12.2317 -0.5406 6 Cl :py -0.0000 1.0008 1.0207 3.7427 -0.2135 7 Cl :py -0.0000 0.6422 1.4309 4.8585 0.0490 8 Cl :dyz 0.0000 -0.3571 -0.0552 -0.0626 0.9323 9 Cl :dyz -0.0000 1.1887 -0.3595 0.1583 0.8415 10 Cl :fxxy 0.6124 0.2561 0.3428 1.0268 0.0585 11 Cl :fyyy -0.2041 0.2561 0.3428 1.0268 0.0585 12 Cl :fyzz 0.0000 -0.7374 0.2272 1.0725 -0.8381 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 H :dxy -0.0013 -0.0659 -0.1606 1.1418 2 Cl :dxy 0.1631 -1.2218 0.1678 -0.1004 3 Cl :dxy 0.8942 0.8775 -0.0647 -0.2236 4 Cl :fxyz -0.0123 0.0931 0.9130 0.6346 Total CPU time used in SIRIUS : 0.15 seconds Total wall time used in SIRIUS : 0.04 seconds Date and time (Linux) : Thu Jan 16 09:12:20 2020 Host name : nazare094.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 : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster MP2 energy : -460.2321406504468655 Iter. 1: Coupled cluster CC2 energy : -460.2321269793291094 Iter. 2: Coupled cluster CC2 energy : -460.2328890054739077 Iter. 3: Coupled cluster CC2 energy : -460.2329118206147882 Iter. 4: Coupled cluster CC2 energy : -460.2328900253618826 Iter. 5: Coupled cluster CC2 energy : -460.2328918774592807 Iter. 6: Coupled cluster CC2 energy : -460.2328921037731675 Iter. 7: Coupled cluster CC2 energy : -460.2328920281724436 Iter. 8: Coupled cluster CC2 energy : -460.2328920256023821 CC2 energy converged to within 0.10D-07 is -460.232892025602 Final 2-norm of the CC vector function: 5.14073007D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9863391803 Total MP2 energy: -460.2321406504 Total CC2 energy: -460.2328920256 +--------------------------------------------+ ! 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: 22660 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5615850952 15.2815077912 2 0.6163400310 16.7714653869 3 0.6559564236 17.8494822662 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.671306930435890 @@ 1 2 -459.616551994626775 @@ 1 3 -459.576935602051662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4634 % Double Excitation Contribution : 3.5366 % ||T1||/||T2|| : 5.2226 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 | 85 | | 0.962388 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.062894 | | 2 1 2 1 | 2 1 2 4 | 117 64 | 6850 | -0.041557 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056316 | | 3 1 3 1 | 2 1 2 4 | 137 64 | 9380 | -0.041557 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.196432 Printed all double excitations greater than 0.037612 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9561 % Double Excitation Contribution : 2.0439 % ||T1||/||T2|| : 6.9229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.697800 | | 3 3 | 1 2 | 136 | | -0.697800 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.042196 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.042196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197946 Printed all double excitations greater than 0.028593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2329 % Double Excitation Contribution : 2.7671 % ||T1||/||T2|| : 5.9278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.769410 | | 2 2 | 1 2 | 116 | | 0.280787 | | 2 2 | 2 2 | 117 | | -0.305346 | | 3 3 | 1 2 | 136 | | 0.280787 | | 3 3 | 2 2 | 137 | | -0.305346 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.033384 | | 2 1 2 1 | 2 2 2 4 | 117 65 | 6851 | -0.035544 | | 3 1 3 1 | 2 2 2 4 | 137 65 | 9381 | -0.035544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.197213 Printed all double excitations greater than 0.033269 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 85 Start vector guessed from diagonal ... selected element no.116 Start vector guessed from diagonal ... selected element no.136 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5316620566 14.4672604925 2 0.5708018424 15.5323082419 3 0.5854874528 15.9319240279 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.701229968982716 @@ 1 2 -459.662090183179089 @@ 1 3 -459.647404572815958 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.4673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1402 % Double Excitation Contribution (+/-): 0.2329 % / 0.6268 % ||T1||/||T2|| : 10.7383 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 | 85 | | 0.844088 | | 1 1 | 2 5 | 86 | | -0.369312 | | 1 1 | 4 5 | 88 | | 0.229271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.018996 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.022922 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.022922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.199138 Printed all double excitations greater than 0.018545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4659 % Double Excitation Contribution (+/-): 0.2056 % / 0.3284 % ||T1||/||T2|| : 13.6471 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 | 85 | | -0.220337 | | 2 2 | 1 2 | 116 | | 0.672003 | | 3 3 | 1 2 | 136 | | 0.672003 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.024285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4089 % Double Excitation Contribution (+/-): 0.1570 % / 0.4340 % ||T1||/||T2|| : 12.9687 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 | 85 | | 0.336471 | | 1 1 | 2 5 | 86 | | 0.366449 | | 1 1 | 3 5 | 87 | | -0.241541 | | 2 2 | 2 2 | 117 | | 0.575249 | | 3 3 | 2 2 | 137 | | 0.575249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.004601 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.006198 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004395 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005791 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.003273 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.003416 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.003190 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.004874 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (+) 3893 | 0.003197 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.004387 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.004483 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.010376 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.005613 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.008275 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.004296 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.005033 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.005138 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004946 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.003885 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006426 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.011126 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004340 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.004880 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.005044 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004559 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.008110 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.012698 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.007999 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (+) 7106 | 0.003291 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.004525 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.007546 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004318 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.006676 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.004941 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.006276 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.003482 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.004315 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.003800 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.004971 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.003083 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004010 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004096 | | 2 1 2 1 | 1 5 2 5 | 116 89 | (+) 6759 | -0.003090 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003775 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.003147 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.005623 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (-) 6878 | -0.003129 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.005138 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004946 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.003885 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006426 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.011126 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004340 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.004880 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.005044 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004559 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.008110 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.012698 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.007999 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (+) 9676 | 0.003291 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.004525 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.007546 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004318 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.006676 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.004941 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.006276 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.003482 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.004315 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.003800 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.004971 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.003083 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004010 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004096 | | 3 1 3 1 | 1 5 2 5 | 136 89 | (+) 9269 | 0.003090 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003775 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.003147 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.005623 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (-) 9408 | -0.003129 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.007801 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.005526 | | 3 2 3 2 | 5 1 2 2 | 140 116 | (+) 9846 | 0.003573 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.005526 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006514 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (-) 9570 | -0.003180 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003770 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006514 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (-) 9434 | 0.003180 | | 3 2 3 2 | 1 5 2 2 | 136 120 | (+) 9300 | 0.003573 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003770 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.007801 | | 2 2 1 1 | 2 1 4 4 | 32 31 | (-) 11112 | 0.003588 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004288 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.003362 | | 2 2 1 1 | 2 1 5 5 | 42 41 | (-) 11487 | 0.003378 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.003433 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.006722 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.011234 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.003517 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.004974 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.004422 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.006321 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004559 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.011234 | | 4 2 3 1 | 1 1 2 5 | 97 41 | (+) 15282 | -0.003090 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.004974 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.006321 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.003812 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.003812 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008400 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008400 | | 3 3 1 1 | 2 1 4 4 | 32 31 | (-) 16162 | 0.003588 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004288 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.003362 | | 3 3 1 1 | 2 1 5 5 | 42 41 | (-) 16537 | 0.003378 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.003433 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004559 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.011234 | | 4 3 2 1 | 1 1 2 5 | 55 41 | (+) 17161 | -0.003090 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.004974 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.006321 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.006722 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.011234 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.003517 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.004974 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.004422 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.006321 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.003812 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.003812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.199408 Printed all double excitations greater than 0.003075 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3813594937 10.3773197040 2 0.4830347706 13.1440447292 3 0.5834973959 15.8777718259 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.851532531947555 @@ 2 2 -459.749857255017673 @@ 2 3 -459.649394629681979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1571 % Double Excitation Contribution : 2.8429 % ||T1||/||T2|| : 5.8460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.968611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.068978 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.054799 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.040191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6871 % Double Excitation Contribution : 2.3129 % ||T1||/||T2|| : 6.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.920645 | | 1 2 | 3 2 | 74 | | -0.275589 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.031501 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.046036 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.032076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2376 % Double Excitation Contribution : 2.7624 % ||T1||/||T2|| : 5.9330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.291677 | | 1 2 | 3 2 | 74 | | 0.933305 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.064524 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.043724 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.034514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033241 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 72 Start vector guessed from diagonal ... selected element no. 73 Start vector guessed from diagonal ... selected element no. 74 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3671360772 9.9902808528 2 0.4425927110 12.0435603079 3 0.5680426323 15.4572263155 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.865755948448964 @@ 2 2 -459.790299314587855 @@ 2 3 -459.664849393288648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1494 % Double Excitation Contribution (+/-): 0.2329 % / 0.6177 % ||T1||/||T2|| : 10.7966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.950320 | | 1 2 | 2 2 | 73 | | -0.213775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.030287 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.022037 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.025986 | | 1 1 2 1 | 11 20 2 5 | 82 104 | (-) 10382 | -0.018942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4208 % Double Excitation Contribution (+/-): 0.1410 % / 0.4381 % ||T1||/||T2|| : 13.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.226887 | | 1 2 | 2 2 | 73 | | 0.877222 | | 1 2 | 3 2 | 74 | | -0.363479 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.016506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2219 % Double Excitation Contribution (+/-): 0.2000 % / 0.5781 % ||T1||/||T2|| : 11.2924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.370495 | | 1 2 | 3 2 | 74 | | 0.912757 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.021818 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.021440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017642 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 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 0.3813594937 10.3773197040 2 0.4830347706 13.1440447292 3 0.5834973959 15.8777718259 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.851532531947555 @@ 3 2 -459.749857255017673 @@ 3 3 -459.649394629681979 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1571 % Double Excitation Contribution : 2.8429 % ||T1||/||T2|| : 5.8460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.968611 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.040191 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.054799 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.068978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.197137 Printed all double excitations greater than 0.033722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.1440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6871 % Double Excitation Contribution : 2.3129 % ||T1||/||T2|| : 6.4989 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.920645 | | 1 3 | 3 2 | 82 | | -0.275589 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.032076 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.046036 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.031501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9632 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2376 % Double Excitation Contribution : 2.7624 % ||T1||/||T2|| : 5.9330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.291677 | | 1 3 | 3 2 | 82 | | 0.933305 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.034514 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.043724 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.064524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197218 Printed all double excitations greater than 0.033241 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 81 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 0.3671360772 9.9902808528 2 0.4425927110 12.0435603079 3 0.5680426323 15.4572263155 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.865755948448964 @@ 3 2 -459.790299314587912 @@ 3 3 -459.664849393288648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1494 % Double Excitation Contribution (+/-): 0.2329 % / 0.6177 % ||T1||/||T2|| : 10.7966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.950320 | | 1 3 | 2 2 | 81 | | -0.213775 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 5 2 | 42 116 | (-) 11542 | -0.018942 | | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.025986 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.030287 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.022037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018445 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.0436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4208 % Double Excitation Contribution (+/-): 0.1410 % / 0.4381 % ||T1||/||T2|| : 13.1021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.226887 | | 1 3 | 2 2 | 81 | | 0.877222 | | 1 3 | 3 2 | 82 | | -0.363479 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.016506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015220 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.4572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2219 % Double Excitation Contribution (+/-): 0.2000 % / 0.5781 % ||T1||/||T2|| : 11.2924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.370495 | | 1 3 | 3 2 | 82 | | 0.912757 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.021440 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.021818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199220 Printed all double excitations greater than 0.017642 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6163402440 16.7714711847 2 0.6192381532 16.8503273054 3 0.6603169522 17.9681382863 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.616551781558485 @@ 4 2 -459.613653872357872 @@ 4 3 -459.572575073414498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5369 % Double Excitation Contribution : 2.4631 % ||T1||/||T2|| : 6.2927 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.696300 | | 3 2 | 1 2 | 31 | | 0.696310 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.044865 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.039342 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044864 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.039341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197521 Printed all double excitations greater than 0.031389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6613 % Double Excitation Contribution : 2.3387 % ||T1||/||T2|| : 6.4622 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.695404 | | 3 2 | 1 2 | 31 | | -0.695404 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.036790 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.036790 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.036790 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.036790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.197648 Printed all double excitations greater than 0.030585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9060 % Double Excitation Contribution : 2.0940 % ||T1||/||T2|| : 6.8379 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.696364 | | 3 2 | 2 2 | 32 | | -0.696374 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.008764 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.008764 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010802 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010801 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.013219 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.006001 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.009660 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.028560 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.007014 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.006982 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.028559 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.006982 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.010716 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.007473 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.016902 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.015637 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.016902 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.015636 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.028559 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.016901 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.006981 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.015637 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.013218 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.010715 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.006001 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.007473 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.009659 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.028559 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.016901 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.007013 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.006982 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.015636 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.006592 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.008132 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.005993 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.012887 | | 1 1 3 2 | 20 5 2 1 | 99 55 | 5499 | 0.007201 | | 1 1 3 2 | 18 7 2 1 | 97 57 | 5697 | -0.007202 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.006592 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.006592 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.008132 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.008132 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.006592 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.008132 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.005993 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.012887 | | 1 1 3 2 | 3 13 2 2 | 82 84 | 8382 | 0.007201 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.005993 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.005993 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.012886 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.012886 | | 1 1 3 2 | 18 19 1 2 | 76 90 | 8976 | -0.007201 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.015778 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.010264 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.015778 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.006976 | | 4 1 1 1 | 4 15 3 4 | 12 78 | 14632 | 0.006321 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.012190 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013279 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008502 | | 4 1 1 1 | 1 1 3 5 | 9 85 | 15049 | 0.006210 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.010606 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.010344 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.009028 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.010260 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.010345 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.007336 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.009028 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.019232 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.009302 | | 3 1 2 1 | 9 1 1 5 | 29 85 | 15069 | 0.006796 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.012189 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.006857 | | 3 1 2 1 | 7 5 1 5 | 27 89 | 15307 | -0.006447 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.015778 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.010345 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.009028 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.009684 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.015533 | | 2 1 3 1 | 2 14 2 4 | 52 77 | 14612 | 0.006321 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.011054 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.012190 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.007232 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.006632 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.011737 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010204 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.012017 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.012190 | | 2 1 3 1 | 7 5 2 5 | 57 89 | 15337 | 0.006848 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.010260 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.009684 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.010264 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.015778 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.010344 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.007336 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.009028 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.006975 | | 4 3 1 3 | 4 1 3 1 | 12 126 | 17512 | -0.006321 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.012189 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.006631 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.011736 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010203 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.012017 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.012189 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.010606 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.015533 | | 3 3 2 3 | 2 1 2 1 | 32 126 | 17532 | -0.006321 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.011054 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.012189 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.007232 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.019231 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.009302 | | 3 3 2 3 | 9 8 1 1 | 29 133 | 17949 | -0.006795 | | 3 3 2 3 | 7 3 2 2 | 37 138 | 18257 | -0.006848 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013279 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008502 | | 2 3 3 3 | 9 8 1 1 | 49 133 | 17969 | -0.006209 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.012189 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.006857 | | 2 3 3 3 | 7 2 1 2 | 47 137 | 18207 | 0.006447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197895 Printed all double excitations greater than 0.005788 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 51 Start vector guessed from diagonal ... selected element no. 31 Start vector guessed from diagonal ... selected element no. 52 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5970619051 16.2468808981 2 0.6210034481 16.8983634231 3 0.6284476107 17.1009293900 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.635830120456262 @@ 4 2 -459.611888577461343 @@ 4 3 -459.604444414923648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3608 % Double Excitation Contribution (+/-): 0.1603 % / 0.4789 % ||T1||/||T2|| : 12.4677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.699165 | | 3 2 | 1 2 | 31 | | 0.699165 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.016904 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.016904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199360 Printed all double excitations greater than 0.015990 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2616 % Double Excitation Contribution (+/-): 0.1613 % / 0.5771 % ||T1||/||T2|| : 11.5945 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.701842 | | 3 2 | 1 2 | 31 | | -0.701841 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.021407 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.021407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199260 Printed all double excitations greater than 0.017186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5187 % Double Excitation Contribution (+/-): 0.1101 % / 0.3712 % ||T1||/||T2|| : 14.3801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.696732 | | 3 2 | 2 2 | 32 | | 0.696734 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | (-) 3032 | -0.004344 | | 3 2 1 1 | 1 2 4 4 | 31 32 | (-) 3131 | 0.004344 | | 3 2 1 1 | 2 2 5 4 | 42 32 | (-) 3142 | 0.005376 | | 3 2 1 1 | 5 2 5 4 | 45 32 | (-) 3145 | 0.002793 | | 3 2 1 1 | 2 2 4 5 | 32 42 | (-) 4132 | -0.005376 | | 3 2 1 1 | 2 5 4 5 | 32 45 | (-) 4432 | -0.002793 | | 1 2 3 1 | 15 2 1 4 | 73 32 | (-) 3173 | -0.005430 | | 1 2 3 1 | 18 2 1 4 | 76 32 | (-) 3176 | 0.006995 | | 1 2 3 1 | 21 2 1 4 | 79 32 | (-) 3179 | -0.002800 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (+) 3197 | 0.004816 | | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.013183 | | 1 2 3 1 | 19 2 2 4 | 98 32 | (-) 3198 | 0.003352 | | 1 2 3 1 | 16 2 1 5 | 74 42 | (-) 4174 | -0.003269 | | 1 2 3 1 | 18 2 1 5 | 76 42 | (-) 4176 | 0.004501 | | 1 2 3 1 | 19 2 1 5 | 77 42 | (-) 4177 | 0.003201 | | 1 2 3 1 | 21 2 1 5 | 79 42 | (-) 4179 | 0.004841 | | 1 2 3 1 | 3 2 2 5 | 82 42 | (-) 4182 | 0.003436 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (+) 4197 | 0.003719 | | 1 2 3 1 | 18 2 2 5 | 97 42 | (-) 4197 | -0.007097 | | 1 2 3 1 | 20 2 2 5 | 99 42 | (-) 4199 | -0.007061 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (+) 5432 | 0.004816 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.013183 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (+) 5442 | 0.003719 | | 3 1 1 2 | 2 5 5 1 | 42 55 | (-) 5442 | 0.007097 | | 3 1 1 2 | 2 6 4 1 | 32 56 | (-) 5532 | -0.003352 | | 3 1 1 2 | 2 7 5 1 | 42 57 | (-) 5642 | 0.007062 | | 3 1 1 2 | 2 10 4 2 | 32 81 | (-) 8032 | 0.005430 | | 3 1 1 2 | 2 11 5 2 | 42 82 | (-) 8142 | 0.003269 | | 3 1 1 2 | 2 13 4 2 | 32 84 | (-) 8332 | 0.006995 | | 3 1 1 2 | 2 13 5 2 | 42 84 | (-) 8342 | 0.004501 | | 3 1 1 2 | 2 14 5 2 | 42 85 | (-) 8442 | -0.003201 | | 3 1 1 2 | 2 16 4 2 | 32 87 | (-) 8632 | 0.002800 | | 3 1 1 2 | 2 16 5 2 | 42 87 | (-) 8642 | -0.004841 | | 3 1 1 2 | 2 19 5 2 | 42 90 | (-) 8942 | 0.003436 | | 1 1 3 2 | 21 5 1 1 | 79 55 | (-) 5479 | -0.003232 | | 1 1 3 2 | 3 5 2 1 | 82 55 | (-) 5482 | -0.004782 | | 1 1 3 2 | 20 5 2 1 | 99 55 | (-) 5499 | 0.003462 | | 1 1 3 2 | 18 7 1 1 | 76 57 | (-) 5676 | 0.004651 | | 1 1 3 2 | 18 7 2 1 | 97 57 | (-) 5697 | -0.003462 | | 1 1 3 2 | 18 10 1 2 | 76 81 | (-) 8076 | -0.003316 | | 1 1 3 2 | 18 11 1 2 | 76 82 | (-) 8176 | 0.004278 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (+) 8373 | -0.004063 | | 1 1 3 2 | 15 13 1 2 | 73 84 | (-) 8373 | -0.003315 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (+) 8374 | 0.004711 | | 1 1 3 2 | 16 13 1 2 | 74 84 | (-) 8374 | 0.004278 | | 1 1 3 2 | 19 13 1 2 | 77 84 | (-) 8377 | -0.003016 | | 1 1 3 2 | 21 13 1 2 | 79 84 | (-) 8379 | -0.006344 | | 1 1 3 2 | 3 13 2 2 | 82 84 | (-) 8382 | -0.003593 | | 1 1 3 2 | 20 13 2 2 | 99 84 | (-) 8399 | 0.004651 | | 1 1 3 2 | 18 14 1 2 | 76 85 | (-) 8476 | -0.003016 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (+) 8676 | 0.006147 | | 1 1 3 2 | 18 16 1 2 | 76 87 | (-) 8676 | -0.006344 | | 1 1 3 2 | 18 16 2 2 | 97 87 | (-) 8697 | 0.003232 | | 1 1 3 2 | 15 19 1 2 | 73 90 | (+) 8973 | 0.004549 | | 1 1 3 2 | 18 19 1 2 | 76 90 | (-) 8976 | 0.003593 | | 1 1 3 2 | 18 19 2 2 | 97 90 | (-) 8997 | -0.004782 | | 4 1 1 1 | 2 14 1 4 | 2 77 | (-) 14562 | 0.005017 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (+) 14563 | 0.006052 | | 4 1 1 1 | 3 14 1 4 | 3 77 | (-) 14563 | 0.007796 | | 4 1 1 1 | 3 15 3 4 | 11 78 | (-) 14631 | 0.003282 | | 4 1 1 1 | 1 15 4 4 | 13 78 | (+) 14633 | -0.005552 | | 4 1 1 1 | 4 15 4 4 | 16 78 | (-) 14636 | 0.006055 | | 4 1 1 1 | 1 15 5 4 | 17 78 | (+) 14637 | 0.002842 | | 4 1 1 1 | 1 17 5 4 | 17 80 | (-) 14757 | -0.006056 | | 4 1 1 1 | 2 1 2 5 | 6 85 | (-) 15046 | -0.003521 | | 4 1 1 1 | 1 6 5 5 | 17 90 | (-) 15357 | 0.004152 | | 3 1 2 1 | 7 12 1 4 | 27 75 | (-) 14467 | -0.003259 | | 3 1 2 1 | 1 14 1 4 | 21 77 | (+) 14581 | -0.004573 | | 3 1 2 1 | 2 14 1 4 | 22 77 | (+) 14582 | 0.005587 | | 3 1 2 1 | 3 14 1 4 | 23 77 | (+) 14583 | 0.003290 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (+) 14584 | 0.002921 | | 3 1 2 1 | 4 14 1 4 | 24 77 | (-) 14584 | 0.005091 | | 3 1 2 1 | 5 14 1 4 | 25 77 | (-) 14585 | 0.003682 | | 3 1 2 1 | 7 14 1 4 | 27 77 | (+) 14587 | -0.003442 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (+) 14590 | -0.003144 | | 3 1 2 1 | 10 14 1 4 | 30 77 | (-) 14590 | -0.004480 | | 3 1 2 1 | 7 17 2 4 | 37 80 | (-) 14777 | -0.007812 | | 3 1 2 1 | 6 1 1 5 | 26 85 | (-) 15066 | -0.004669 | | 3 1 2 1 | 9 1 1 5 | 29 85 | (-) 15069 | 0.003403 | | 3 1 2 1 | 6 5 1 5 | 26 89 | (-) 15306 | 0.003338 | | 3 1 2 1 | 7 5 1 5 | 27 89 | (-) 15307 | -0.003197 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (+) 14487 | 0.004875 | | 2 1 3 1 | 7 12 1 4 | 47 75 | (-) 14487 | -0.004442 | | 2 1 3 1 | 10 12 1 4 | 50 75 | (+) 14490 | -0.002916 | | 2 1 3 1 | 9 13 2 4 | 59 76 | (-) 14559 | 0.002800 | | 2 1 3 1 | 10 13 2 4 | 60 76 | (-) 14560 | -0.004722 | | 2 1 3 1 | 1 14 2 4 | 51 77 | (-) 14611 | 0.008631 | | 2 1 3 1 | 3 14 2 4 | 53 77 | (-) 14613 | -0.003687 | | 2 1 3 1 | 6 14 2 4 | 56 77 | (-) 14616 | -0.004154 | | 2 1 3 1 | 5 16 1 4 | 45 79 | (-) 14725 | 0.003176 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (+) 14726 | 0.004490 | | 2 1 3 1 | 6 16 1 4 | 46 79 | (-) 14726 | -0.005634 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (+) 14727 | -0.003708 | | 2 1 3 1 | 7 16 1 4 | 47 79 | (-) 14727 | 0.004856 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (+) 14728 | -0.003676 | | 2 1 3 1 | 8 16 1 4 | 48 79 | (-) 14728 | 0.005785 | | 2 1 3 1 | 7 5 2 5 | 57 89 | (-) 15337 | 0.003109 | | 4 2 1 2 | 3 9 2 2 | 7 124 | (-) 17387 | -0.003259 | | 4 2 1 2 | 3 10 5 2 | 19 125 | (-) 17459 | 0.002800 | | 4 2 1 2 | 4 10 5 2 | 20 125 | (-) 17460 | -0.004722 | | 3 2 2 2 | 2 10 1 2 | 22 125 | (-) 17462 | 0.005017 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (+) 17463 | -0.006052 | | 3 2 2 2 | 3 10 1 2 | 23 125 | (-) 17463 | -0.007795 | | 2 2 3 2 | 7 8 1 2 | 47 123 | (-) 17367 | -0.004442 | | 2 2 3 2 | 1 10 1 2 | 41 125 | (+) 17481 | -0.004573 | | 2 2 3 2 | 2 10 1 2 | 42 125 | (+) 17482 | 0.005588 | | 2 2 3 2 | 3 10 1 2 | 43 125 | (+) 17483 | 0.003290 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (+) 17484 | -0.002921 | | 2 2 3 2 | 4 10 1 2 | 44 125 | (-) 17484 | -0.005091 | | 2 2 3 2 | 5 10 1 2 | 45 125 | (-) 17485 | 0.003682 | | 2 2 3 2 | 7 10 1 2 | 47 125 | (+) 17487 | -0.003442 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (+) 17490 | 0.003143 | | 2 2 3 2 | 10 10 1 2 | 50 125 | (-) 17490 | 0.004480 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (+) 17511 | -0.004875 | | 4 3 1 3 | 3 1 3 1 | 11 126 | (-) 17511 | 0.003282 | | 4 3 1 3 | 4 1 4 1 | 16 126 | (-) 17516 | 0.006055 | | 4 3 1 3 | 1 3 2 1 | 5 128 | (-) 17625 | 0.003176 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (+) 17626 | 0.004490 | | 4 3 1 3 | 2 3 2 1 | 6 128 | (-) 17626 | -0.005634 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (+) 17627 | -0.003708 | | 4 3 1 3 | 3 3 2 1 | 7 128 | (-) 17627 | 0.004856 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (+) 17628 | -0.003676 | | 4 3 1 3 | 4 3 2 1 | 8 128 | (-) 17628 | 0.005785 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (+) 18237 | -0.002841 | | 4 3 1 3 | 1 3 5 2 | 17 138 | (-) 18237 | 0.004152 | | 3 3 2 3 | 1 1 2 1 | 31 126 | (-) 17531 | 0.008631 | | 3 3 2 3 | 3 1 2 1 | 33 126 | (-) 17533 | -0.003687 | | 3 3 2 3 | 6 1 2 1 | 36 126 | (-) 17536 | -0.004154 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (+) 17657 | 0.005552 | | 3 3 2 3 | 7 3 2 1 | 37 128 | (-) 17657 | -0.007812 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (+) 17946 | 0.002916 | | 3 3 2 3 | 6 8 1 1 | 26 133 | (-) 17946 | -0.004669 | | 3 3 2 3 | 9 8 1 1 | 29 133 | (-) 17949 | 0.003403 | | 3 3 2 3 | 7 3 2 2 | 37 138 | (-) 18257 | 0.003109 | | 2 3 3 3 | 7 3 2 1 | 57 128 | (-) 17677 | -0.006056 | | 2 3 3 3 | 6 8 1 1 | 46 133 | (-) 17966 | -0.003521 | | 2 3 3 3 | 6 2 1 2 | 46 137 | (-) 18206 | 0.003338 | | 2 3 3 3 | 7 2 1 2 | 47 137 | (-) 18207 | -0.003197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199518 Printed all double excitations greater than 0.002775 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2328920256023821 Iter. 1: Coupled cluster CCSD energy : -460.2461996592030005 Iter. 2: Coupled cluster CCSD energy : -460.2501402081966262 Iter. 3: Coupled cluster CCSD energy : -460.2500616130388948 Iter. 4: Coupled cluster CCSD energy : -460.2500578715033157 Iter. 5: Coupled cluster CCSD energy : -460.2500599395710879 Iter. 6: Coupled cluster CCSD energy : -460.2500598034767449 Iter. 7: Coupled cluster CCSD energy : -460.2500600367906145 Iter. 8: Coupled cluster CCSD energy : -460.2500600271379767 CCSD energy converged to within 0.10D-07 is -460.250060027138 Final 2-norm of the CC vector function: 1.33867269D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9863391803 Total RSTAR energy: -460.2328920256 Total CCSD energy: -460.2500600271 +--------------------------------------------+ ! 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: 22660 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 0.5562195599 15.1355041507 2 0.6113264041 16.6350376591 3 0.6479525150 17.6316848345 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.693840467195287 @@ 1 2 -459.638733623058670 @@ 1 3 -459.602107512173120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9688 % Double Excitation Contribution : 5.0312 % ||T1||/||T2|| : 4.3447 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 | 85 | | 0.954199 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.070503 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.056816 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.046717 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.056816 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.046717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.194904 Printed all double excitations greater than 0.044861 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8549 % Double Excitation Contribution : 3.1451 % ||T1||/||T2|| : 5.5493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.693910 | | 3 3 | 1 2 | 136 | | -0.693910 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.052573 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.052573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035469 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3701 % Double Excitation Contribution : 4.6299 % ||T1||/||T2|| : 4.5386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.768741 | | 2 2 | 1 2 | 116 | | 0.260786 | | 2 2 | 2 2 | 117 | | -0.303932 | | 3 3 | 1 2 | 136 | | 0.260786 | | 3 3 | 2 2 | 137 | | -0.303932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.043940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.195315 Printed all double excitations greater than 0.043034 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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 0.5270212908 14.3409788314 2 0.5687896588 15.4775539409 3 0.5814516142 15.8221032742 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.723038736314322 @@ 1 2 -459.681270368315211 @@ 1 3 -459.668608412912135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8089 % Double Excitation Contribution (+/-): 0.2340 % / 0.9571 % ||T1||/||T2|| : 9.1080 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 | 85 | | 0.849072 | | 1 1 | 2 5 | 86 | | -0.369110 | | 1 1 | 4 5 | 88 | | 0.234138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.022186 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.024069 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.024069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.198805 Printed all double excitations greater than 0.021828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2962 % Double Excitation Contribution (+/-): 0.2463 % / 0.4575 % ||T1||/||T2|| : 11.8777 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 | 85 | | -0.199627 | | 2 2 | 1 2 | 116 | | 0.675470 | | 3 3 | 1 2 | 136 | | 0.675470 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.029035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199295 Printed all double excitations greater than 0.016779 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1583 % Double Excitation Contribution (+/-): 0.1592 % / 0.6825 % ||T1||/||T2|| : 10.8542 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 | 85 | | 0.340026 | | 1 1 | 2 5 | 86 | | 0.394591 | | 1 1 | 3 5 | 87 | | -0.251643 | | 2 2 | 2 2 | 117 | | 0.560479 | | 3 3 | 2 2 | 137 | | 0.560479 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005223 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.005880 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004603 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005625 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004262 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004444 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.004497 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006083 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006090 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004072 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004148 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.005619 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | -0.004234 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.012028 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.006744 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.009981 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005217 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006112 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004614 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.004742 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.005044 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006019 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.014608 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004092 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.006765 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.006522 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004230 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.007603 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.014706 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.010008 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005484 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.008778 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004208 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.009715 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005261 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.008467 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004656 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.005578 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.003950 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.005956 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.003855 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004217 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004806 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.003751 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.003702 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006031 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004614 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.004742 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.005044 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006019 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.014608 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004092 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.006765 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.006522 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004230 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.007603 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.014706 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.010008 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005484 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.008778 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004208 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.009715 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005261 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.008467 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004656 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.005578 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.003950 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.005956 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.003855 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004217 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004806 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.003751 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.003702 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006031 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.009990 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006042 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006042 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004051 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006484 | | 3 2 3 2 | 7 2 2 2 | 142 117 | (+) 10128 | -0.003827 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006484 | | 3 2 3 2 | 2 7 2 2 | 137 122 | (+) 9438 | -0.003827 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.009990 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004552 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.004192 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004434 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009056 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.003783 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014027 | | 1 2 2 1 | 10 2 2 4 | 81 32 | (-) 13857 | -0.003670 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004009 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.005490 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.006805 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004067 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005402 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007670 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.004526 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004230 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014027 | | 4 2 3 1 | 2 2 2 4 | 98 32 | (-) 15370 | -0.003670 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.006805 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007670 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.004027 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.005751 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.005618 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.005751 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.005618 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008551 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008551 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004552 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.004192 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004434 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004230 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014027 | | 4 3 2 1 | 2 2 2 4 | 56 32 | (-) 17207 | -0.003670 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.006805 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007670 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009056 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.003783 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014027 | | 1 3 3 1 | 10 2 2 4 | 89 32 | (-) 19583 | 0.003670 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004009 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.005490 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.006805 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004067 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005402 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007670 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.004526 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.005751 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.005618 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.004027 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.005751 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.005618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199157 Printed all double excitations greater than 0.003670 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3796194276 10.3299700988 2 0.4786099588 13.0236394766 3 0.5783338542 15.7372647077 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.870440599509095 @@ 2 2 -459.771450068301135 @@ 2 3 -459.671726172959268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3492 % Double Excitation Contribution : 3.6508 % ||T1||/||T2|| : 5.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.963089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.076381 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.055814 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.038475 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.039349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5538 % Double Excitation Contribution : 3.4462 % ||T1||/||T2|| : 5.2931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.911917 | | 1 2 | 3 2 | 74 | | -0.279884 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.041591 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.057161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9329 % Double Excitation Contribution : 4.0671 % ||T1||/||T2|| : 4.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.295387 | | 1 2 | 3 2 | 74 | | 0.924625 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.078948 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.048648 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.040854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040334 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3654997770 9.9457548606 2 0.4395939406 11.9619596137 3 0.5640498235 15.3485764597 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.884560250138350 @@ 2 2 -459.810466086550264 @@ 2 3 -459.686010203680837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.2171 % / 0.8094 % ||T1||/||T2|| : 9.8193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.947129 | | 1 2 | 2 2 | 73 | | -0.220046 | | 1 2 | 4 2 | 75 | | 0.200814 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.033902 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.021251 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.027150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2086 % Double Excitation Contribution (+/-): 0.1398 % / 0.6515 % ||T1||/||T2|| : 11.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.231546 | | 1 2 | 2 2 | 73 | | 0.873690 | | 1 2 | 3 2 | 74 | | -0.367003 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.020516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.1962 % / 0.8554 % ||T1||/||T2|| : 9.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.373089 | | 1 2 | 3 2 | 74 | | 0.910100 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.026474 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.025038 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.021751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020510 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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 0.3796194276 10.3299700988 2 0.4786099588 13.0236394766 3 0.5783338542 15.7372647077 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.870440599509095 @@ 3 2 -459.771450068301135 @@ 3 3 -459.671726172959268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3492 % Double Excitation Contribution : 3.6508 % ||T1||/||T2|| : 5.1373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.963089 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.038475 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.039349 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.055814 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.076381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.196315 Printed all double excitations greater than 0.038214 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5538 % Double Excitation Contribution : 3.4462 % ||T1||/||T2|| : 5.2931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.911917 | | 1 3 | 3 2 | 82 | | -0.279884 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.057161 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.041591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.196524 Printed all double excitations greater than 0.037128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.7373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9329 % Double Excitation Contribution : 4.0671 % ||T1||/||T2|| : 4.8567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.295387 | | 1 3 | 3 2 | 82 | | 0.924625 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.040854 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.048648 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.078948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.195891 Printed all double excitations greater than 0.040334 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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 0.3654997770 9.9457548606 2 0.4395939406 11.9619596137 3 0.5640498235 15.3485764597 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.884560250138350 @@ 3 2 -459.810466086550264 @@ 3 3 -459.686010203680837 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9735 % Double Excitation Contribution (+/-): 0.2171 % / 0.8094 % ||T1||/||T2|| : 9.8193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.947129 | | 1 3 | 2 2 | 81 | | -0.220046 | | 1 3 | 4 2 | 83 | | 0.200814 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.027150 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.033902 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.021251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2086 % Double Excitation Contribution (+/-): 0.1398 % / 0.6515 % ||T1||/||T2|| : 11.1967 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.231546 | | 1 3 | 2 2 | 81 | | 0.873690 | | 1 3 | 3 2 | 82 | | -0.367003 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.020516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017792 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9484 % Double Excitation Contribution (+/-): 0.1962 % / 0.8554 % ||T1||/||T2|| : 9.6999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.373089 | | 1 3 | 3 2 | 82 | | 0.910100 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.021751 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.025038 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.026474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020510 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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 0.6113263030 16.6350349088 2 0.6139098225 16.7053360515 3 0.6529224739 17.7669242978 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.638733724131953 @@ 4 2 -459.636150204593946 @@ 4 3 -459.597137553192681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2085 % Double Excitation Contribution : 3.7915 % ||T1||/||T2|| : 5.0373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.691591 | | 3 2 | 1 2 | 31 | | 0.691591 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.057546 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.047249 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.057546 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.047249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196172 Printed all double excitations greater than 0.038944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3798 % Double Excitation Contribution : 3.6202 % ||T1||/||T2|| : 5.1597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.690573 | | 3 2 | 1 2 | 31 | | -0.690573 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.044555 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.044555 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.044555 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.044555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.196346 Printed all double excitations greater than 0.038054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5481 % Double Excitation Contribution : 3.4519 % ||T1||/||T2|| : 5.2887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.691305 | | 3 2 | 2 2 | 32 | | -0.691305 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009631 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009631 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010197 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010197 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.008078 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.008078 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.016864 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.007603 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.013487 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.035831 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.009206 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009573 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.035831 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009573 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.014406 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.008886 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.023134 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.007805 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019379 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.023134 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019379 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.035831 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.023134 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009573 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019379 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.016864 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.014406 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.007603 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.008886 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.013487 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.035831 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.023134 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.009206 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.007805 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009573 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019379 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.010414 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.012554 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.007767 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.015531 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.010414 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.010414 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.012554 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.012554 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.010414 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.012554 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.007767 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.015531 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.007767 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.007767 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.015531 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.015531 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.024031 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.014297 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.024031 | | 4 1 1 1 | 4 14 2 4 | 8 77 | 14568 | 0.007568 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017682 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.012493 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008221 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.011978 | | 3 1 2 1 | 2 13 1 2 | 22 34 | 12002 | -0.007568 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.017574 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012328 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016237 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.017574 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.010646 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012328 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.021492 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010021 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017682 | | 3 1 2 1 | 6 5 1 5 | 26 89 | 15306 | 0.007549 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.024031 | | 2 1 3 1 | 2 13 1 2 | 42 34 | 12022 | 0.007568 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.017574 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012328 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008039 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.014801 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.023899 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.016024 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017682 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010784 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.007733 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.013419 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.010684 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.013726 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017682 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016237 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008039 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.014801 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.014297 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.024031 | | 3 2 2 2 | 8 10 1 2 | 28 125 | 17468 | 0.007568 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.017574 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.010646 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012328 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017682 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.007733 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.013419 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.010684 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.013726 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017682 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.011978 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.023899 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.016024 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017682 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010784 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.021492 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010021 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.012493 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008221 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017682 | | 2 3 3 3 | 6 2 1 2 | 46 137 | 18206 | -0.007549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.007432 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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 0.5938517620 16.1595284589 2 0.6150466172 16.7362698068 3 0.6241392212 16.9836921498 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.656208265160274 @@ 4 2 -459.635013409971521 @@ 4 3 -459.625920805891326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1208 % Double Excitation Contribution (+/-): 0.1532 % / 0.7260 % ||T1||/||T2|| : 10.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.698113 | | 3 2 | 1 2 | 31 | | 0.698113 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.020682 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.020682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.199119 Printed all double excitations greater than 0.018753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9029 % Double Excitation Contribution (+/-): 0.1635 % / 0.9335 % ||T1||/||T2|| : 9.4949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700837 | | 3 2 | 1 2 | 31 | | -0.700837 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.027283 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.027283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.198900 Printed all double excitations greater than 0.020948 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2762 % Double Excitation Contribution (+/-): 0.1131 % / 0.6107 % ||T1||/||T2|| : 11.7117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.696017 | | 3 2 | 2 2 | 32 | | 0.696017 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018004 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017015 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 145 Number of t2 amplitudes : 22515 Total number of amplitudes in ccsd : 22660 Iter. 1: Coupled cluster RSTAR energy : -460.2500600271379767 Iter. 1: Coupled cluster CC3 energy : -460.2577412120056692 Iter. 2: Coupled cluster CC3 energy : -460.2581005858181697 Iter. 3: Coupled cluster CC3 energy : -460.2581954500951156 Iter. 4: Coupled cluster CC3 energy : -460.2581976090817193 Iter. 5: Coupled cluster CC3 energy : -460.2581964006761837 Iter. 6: Coupled cluster CC3 energy : -460.2581965416338221 Iter. 7: Coupled cluster CC3 energy : -460.2581965743920591 Iter. 8: Coupled cluster CC3 energy : -460.2581965664396080 CC3 energy converged to within 0.10D-07 is -460.258196566440 Final 2-norm of the CC vector function: 3.53334360D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9863391803 Total RSTAR energy: -460.2500600271 Total CC3 energy: -460.2581965664 +--------------------------------------------+ ! 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: 22660 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= 0.647953 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5537104900 15.0672288854 2 0.6094005800 16.5826333196 3 0.6463685773 17.5885836981 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.704486076405260 @@ 1 2 -459.648795986461323 @@ 1 3 -459.611827989141773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7506 % Double Excitation Contribution : 6.2494 % ||T1||/||T2|| : 3.8732 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 | 85 | | 0.948181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078961 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.067035 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053744 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.067035 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3456 % Double Excitation Contribution : 3.6544 % ||T1||/||T2|| : 5.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.692176 | | 3 3 | 1 2 | 136 | | -0.692176 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056954 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5325 % Double Excitation Contribution : 5.4675 % ||T1||/||T2|| : 4.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.760363 | | 2 2 | 1 2 | 116 | | 0.276859 | | 2 2 | 2 2 | 117 | | -0.296439 | | 3 3 | 1 2 | 136 | | 0.276859 | | 3 3 | 2 2 | 137 | | -0.296439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046765 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= 0.646369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553711 15.067239 2 0.609402 16.582663 3 0.646370 17.588615 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.611826855709410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7506 % Double Excitation Contribution : 6.2494 % ||T1||/||T2|| : 3.8732 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 | 85 | | 0.948181 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078961 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.067035 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053744 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.067035 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193650 Printed all double excitations greater than 0.049997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3456 % Double Excitation Contribution : 3.6544 % ||T1||/||T2|| : 5.1346 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.692176 | | 3 3 | 1 2 | 136 | | -0.692176 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056954 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196312 Printed all double excitations greater than 0.038233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5325 % Double Excitation Contribution : 5.4675 % ||T1||/||T2|| : 4.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 86 | | 0.760363 | | 2 2 | 1 2 | 116 | | 0.276859 | | 2 2 | 2 2 | 117 | | -0.296439 | | 3 3 | 1 2 | 136 | | 0.276859 | | 3 3 | 2 2 | 137 | | -0.296439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 5 5 | 87 86 | 3827 | 0.048875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.194456 Printed all double excitations greater than 0.046765 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= 0.609402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553750 15.068316 2 0.609448 16.583911 Converged root to diff. -0.000046 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.648749038741016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7694 % Double Excitation Contribution : 6.2306 % ||T1||/||T2|| : 3.8794 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 | 85 | | 0.948285 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078832 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.066849 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053641 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.066849 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053641 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.193669 Printed all double excitations greater than 0.049923 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3521 % Double Excitation Contribution : 3.6479 % ||T1||/||T2|| : 5.1394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.692200 | | 3 3 | 1 2 | 136 | | -0.692200 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 2 2 | 116 116 | 6786 | -0.056889 | | 3 3 3 3 | 1 1 2 2 | 136 136 | 9316 | 0.056889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038199 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.553750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.553807 15.069866 Converged root to diff. -0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.704389182414161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7972 % Double Excitation Contribution : 6.2028 % ||T1||/||T2|| : 3.8887 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 | 85 | | 0.948431 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | 3826 | 0.078658 | | 2 1 2 1 | 1 1 2 5 | 116 85 | 6755 | -0.066601 | | 2 1 2 1 | 2 1 2 5 | 117 85 | 6871 | -0.053487 | | 3 1 3 1 | 1 1 2 5 | 136 85 | 9265 | -0.066601 | | 3 1 3 1 | 2 1 2 5 | 137 85 | 9401 | -0.053487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9593 Printed all single excitations greater than 0.193698 Printed all double excitations greater than 0.049811 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 45175 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= 0.581452 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5256664862 14.3041127219 2 0.5680557395 15.4575829809 3 0.5809087504 15.8073311989 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.732530080253923 @@ 1 2 -459.690140826912568 @@ 1 3 -459.677287816008970 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.2886 % / 1.1716 % ||T1||/||T2|| : 8.2150 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 | 85 | | 0.852171 | | 1 1 | 2 5 | 86 | | -0.363822 | | 1 1 | 4 5 | 88 | | 0.232897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.025041 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028295 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1883 % Double Excitation Contribution (+/-): 0.2916 % / 0.5201 % ||T1||/||T2|| : 11.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.676838 | | 3 3 | 1 2 | 136 | | 0.676838 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0249 % Double Excitation Contribution (+/-): 0.1817 % / 0.7934 % ||T1||/||T2|| : 10.0773 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 | 85 | | 0.334277 | | 1 1 | 2 5 | 86 | | 0.412247 | | 1 1 | 3 5 | 87 | | -0.257911 | | 2 2 | 2 2 | 117 | | 0.553427 | | 3 3 | 2 2 | 137 | | 0.553427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005765 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.006486 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004827 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005996 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004499 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004581 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.005095 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006813 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006797 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004308 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004423 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006084 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | -0.004602 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.004002 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.013554 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007571 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011220 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005866 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006540 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004862 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005023 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004987 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006674 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016121 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004474 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.007421 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.007018 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004430 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009014 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017090 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011533 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005721 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010269 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004732 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.010957 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005781 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.008894 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004713 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.006275 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004221 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.006278 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004074 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004486 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004994 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004053 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.004042 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006437 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004862 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005023 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004987 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006674 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016121 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004474 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.007421 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.007018 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004430 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009014 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017090 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011533 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005721 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010269 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004732 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.010957 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005781 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.008894 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004713 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.006275 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004221 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.006278 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004074 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004486 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004994 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004053 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.004042 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006437 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010614 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006635 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006635 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004434 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006867 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006867 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010614 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004671 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.004209 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004580 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009807 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004155 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014698 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004495 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.006246 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007117 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004282 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005497 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007668 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.004689 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004430 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014698 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007117 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007668 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.005012 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006616 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006715 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.004031 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006616 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006715 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.004031 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008637 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008637 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004671 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.004209 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004580 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004430 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014698 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007117 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007668 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009807 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004155 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014698 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004495 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.006246 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007117 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004282 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005497 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007668 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.004689 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006616 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006715 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.004031 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.005012 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006616 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006715 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.004031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003950 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= 0.580909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525666 14.304100 2 0.568056 15.457583 3 0.580909 15.807332 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.677287794669667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.2886 % / 1.1716 % ||T1||/||T2|| : 8.2150 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 | 85 | | 0.852174 | | 1 1 | 2 5 | 86 | | -0.363820 | | 1 1 | 4 5 | 88 | | 0.232897 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.025041 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028295 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1883 % Double Excitation Contribution (+/-): 0.2916 % / 0.5201 % ||T1||/||T2|| : 11.0544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.676838 | | 3 3 | 1 2 | 136 | | 0.676838 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.8073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0249 % Double Excitation Contribution (+/-): 0.1817 % / 0.7934 % ||T1||/||T2|| : 10.0774 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 | 85 | | 0.334272 | | 1 1 | 2 5 | 86 | | 0.412249 | | 1 1 | 3 5 | 87 | | -0.257912 | | 2 2 | 2 2 | 117 | | 0.553427 | | 3 3 | 2 2 | 137 | | 0.553427 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 85 64 | (-) 3634 | 0.005765 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (+) 3719 | -0.006486 | | 1 1 1 1 | 2 1 5 4 | 86 64 | (-) 3719 | -0.004827 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (+) 3892 | 0.005996 | | 1 1 1 1 | 4 1 5 4 | 88 64 | (-) 3892 | 0.004499 | | 1 1 1 1 | 6 1 5 4 | 90 64 | (-) 4069 | 0.004581 | | 1 1 1 1 | 1 2 5 4 | 85 65 | (-) 3635 | 0.005095 | | 1 1 1 1 | 2 2 5 4 | 86 65 | (-) 3720 | -0.006813 | | 1 1 1 1 | 4 2 5 4 | 88 65 | (-) 3893 | 0.006797 | | 1 1 1 1 | 8 2 5 4 | 92 65 | (-) 4251 | -0.004308 | | 1 1 1 1 | 9 2 5 4 | 93 65 | (-) 4343 | 0.004423 | | 1 1 1 1 | 1 3 5 4 | 85 66 | (-) 3636 | -0.006084 | | 1 1 1 1 | 4 3 5 4 | 88 66 | (-) 3894 | -0.004602 | | 1 1 1 1 | 2 1 5 5 | 86 85 | (-) 3740 | -0.004002 | | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.013554 | | 1 1 1 1 | 4 1 5 5 | 88 85 | (-) 3913 | 0.007571 | | 1 1 1 1 | 3 2 5 5 | 87 86 | (-) 3827 | 0.011220 | | 1 1 1 1 | 4 2 5 5 | 88 86 | (-) 3914 | 0.005866 | | 1 1 1 1 | 8 2 5 5 | 92 86 | (-) 4272 | 0.006540 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (+) 6850 | -0.004862 | | 2 1 2 1 | 2 1 2 4 | 117 64 | (-) 6850 | -0.005023 | | 2 1 2 1 | 5 1 2 4 | 120 64 | (-) 7204 | -0.004987 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (+) 6851 | -0.006674 | | 2 1 2 1 | 2 2 2 4 | 117 65 | (-) 6851 | -0.016121 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (+) 6852 | 0.004474 | | 2 1 2 1 | 2 3 2 4 | 117 66 | (-) 6852 | 0.007421 | | 2 1 2 1 | 2 4 2 4 | 117 67 | (-) 6853 | 0.007018 | | 2 1 2 1 | 2 5 2 4 | 117 68 | (+) 6854 | 0.004430 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (+) 6755 | -0.009014 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.017090 | | 2 1 2 1 | 2 1 2 5 | 117 85 | (-) 6871 | -0.011533 | | 2 1 2 1 | 4 1 2 5 | 119 85 | (-) 7106 | 0.005721 | | 2 1 2 1 | 1 2 2 5 | 116 86 | (-) 6756 | -0.010269 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (+) 6872 | -0.004732 | | 2 1 2 1 | 2 2 2 5 | 117 86 | (-) 6872 | -0.010957 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (+) 6989 | 0.005781 | | 2 1 2 1 | 3 2 2 5 | 118 86 | (-) 6989 | -0.008894 | | 2 1 2 1 | 7 2 2 5 | 122 86 | (-) 7467 | 0.004713 | | 2 1 2 1 | 1 3 2 5 | 116 87 | (-) 6757 | 0.006275 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (+) 6990 | -0.004221 | | 2 1 2 1 | 3 3 2 5 | 118 87 | (-) 6990 | 0.006278 | | 2 1 2 1 | 4 3 2 5 | 119 87 | (-) 7108 | -0.004074 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (+) 6991 | -0.004486 | | 2 1 2 1 | 3 4 2 5 | 118 88 | (-) 6991 | 0.004994 | | 2 1 2 1 | 1 6 2 5 | 116 90 | (+) 6760 | -0.004053 | | 2 1 2 1 | 2 6 2 5 | 117 90 | (+) 6876 | -0.004042 | | 2 1 2 1 | 2 8 2 5 | 117 92 | (+) 6878 | -0.006437 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (+) 9380 | -0.004862 | | 3 1 3 1 | 2 1 2 4 | 137 64 | (-) 9380 | -0.005023 | | 3 1 3 1 | 5 1 2 4 | 140 64 | (-) 9794 | -0.004987 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (+) 9381 | -0.006674 | | 3 1 3 1 | 2 2 2 4 | 137 65 | (-) 9381 | -0.016121 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (+) 9382 | 0.004474 | | 3 1 3 1 | 2 3 2 4 | 137 66 | (-) 9382 | 0.007421 | | 3 1 3 1 | 2 4 2 4 | 137 67 | (-) 9383 | 0.007018 | | 3 1 3 1 | 2 5 2 4 | 137 68 | (+) 9384 | -0.004430 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (+) 9265 | -0.009014 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.017090 | | 3 1 3 1 | 2 1 2 5 | 137 85 | (-) 9401 | -0.011533 | | 3 1 3 1 | 4 1 2 5 | 139 85 | (-) 9676 | 0.005721 | | 3 1 3 1 | 1 2 2 5 | 136 86 | (-) 9266 | -0.010269 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (+) 9402 | -0.004732 | | 3 1 3 1 | 2 2 2 5 | 137 86 | (-) 9402 | -0.010957 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (+) 9539 | 0.005781 | | 3 1 3 1 | 3 2 2 5 | 138 86 | (-) 9539 | -0.008894 | | 3 1 3 1 | 7 2 2 5 | 142 86 | (-) 10097 | 0.004713 | | 3 1 3 1 | 1 3 2 5 | 136 87 | (-) 9267 | 0.006275 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (+) 9540 | -0.004221 | | 3 1 3 1 | 3 3 2 5 | 138 87 | (-) 9540 | 0.006278 | | 3 1 3 1 | 4 3 2 5 | 139 87 | (-) 9678 | -0.004074 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (+) 9541 | -0.004486 | | 3 1 3 1 | 3 4 2 5 | 138 88 | (-) 9541 | 0.004994 | | 3 1 3 1 | 1 6 2 5 | 136 90 | (+) 9270 | -0.004053 | | 3 1 3 1 | 2 6 2 5 | 137 90 | (+) 9406 | -0.004042 | | 3 1 3 1 | 2 8 2 5 | 137 92 | (+) 9408 | -0.006437 | | 2 2 2 2 | 2 1 2 2 | 117 116 | (-) 6902 | 0.010614 | | 3 2 3 2 | 2 1 2 2 | 137 116 | (-) 9432 | 0.006635 | | 3 2 3 2 | 1 2 2 2 | 136 117 | (-) 9297 | -0.006635 | | 3 2 3 2 | 2 2 2 2 | 137 117 | (+) 9433 | -0.004434 | | 3 2 3 2 | 3 2 2 2 | 138 117 | (+) 9570 | 0.006867 | | 3 2 3 2 | 2 3 2 2 | 137 118 | (+) 9434 | 0.006867 | | 3 3 3 3 | 2 1 2 2 | 137 136 | (-) 9452 | 0.010614 | | 2 2 1 1 | 2 2 5 4 | 42 32 | (-) 11478 | -0.004671 | | 2 2 1 1 | 5 2 5 4 | 45 32 | (-) 11607 | -0.004209 | | 2 2 1 1 | 3 2 5 5 | 43 42 | (-) 11530 | -0.004580 | | 1 2 2 1 | 2 2 2 4 | 73 32 | (-) 13245 | 0.009807 | | 1 2 2 1 | 3 2 2 4 | 74 32 | (-) 13318 | -0.004155 | | 1 2 2 1 | 5 2 2 4 | 76 32 | (-) 13467 | -0.014698 | | 1 2 2 1 | 1 2 2 5 | 72 42 | (-) 13183 | 0.004495 | | 1 2 2 1 | 2 2 2 5 | 73 42 | (-) 13255 | 0.006246 | | 1 2 2 1 | 5 2 2 5 | 76 42 | (-) 13477 | -0.007117 | | 1 2 2 1 | 6 2 2 5 | 77 42 | (-) 13553 | -0.004282 | | 1 2 2 1 | 8 2 2 5 | 79 42 | (-) 13708 | -0.005497 | | 1 2 2 1 | 11 2 2 5 | 82 42 | (-) 13948 | 0.007668 | | 1 2 2 1 | 1 3 2 5 | 72 43 | (-) 13184 | 0.004689 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (+) 15273 | 0.004430 | | 4 2 3 1 | 1 2 2 4 | 97 32 | (-) 15273 | 0.014698 | | 4 2 3 1 | 1 2 2 5 | 97 42 | (-) 15283 | 0.007117 | | 4 2 3 1 | 3 2 2 5 | 99 42 | (-) 15478 | 0.007668 | | 1 1 2 2 | 2 1 2 2 | 73 72 | (-) 13285 | 0.005012 | | 1 1 2 2 | 5 1 2 2 | 76 72 | (-) 13507 | -0.006616 | | 1 1 2 2 | 5 2 2 2 | 76 73 | (-) 13508 | -0.006715 | | 1 1 2 2 | 5 3 2 2 | 76 74 | (-) 13509 | 0.004031 | | 4 1 3 2 | 1 1 2 2 | 97 72 | (-) 15313 | 0.006616 | | 4 1 3 2 | 1 2 2 2 | 97 73 | (-) 15314 | 0.006715 | | 4 1 3 2 | 1 3 2 2 | 97 74 | (-) 15315 | -0.004031 | | 4 1 3 2 | 3 5 2 2 | 99 76 | (+) 15512 | -0.008637 | | 4 1 3 2 | 1 11 2 2 | 97 82 | (+) 15323 | 0.008637 | | 3 3 1 1 | 2 2 5 4 | 42 32 | (-) 16528 | -0.004671 | | 3 3 1 1 | 5 2 5 4 | 45 32 | (-) 16657 | -0.004209 | | 3 3 1 1 | 3 2 5 5 | 43 42 | (-) 16580 | -0.004580 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (+) 17152 | 0.004430 | | 4 3 2 1 | 1 2 2 4 | 55 32 | (-) 17152 | 0.014698 | | 4 3 2 1 | 1 2 2 5 | 55 42 | (-) 17162 | 0.007117 | | 4 3 2 1 | 3 2 2 5 | 57 42 | (-) 17273 | 0.007668 | | 1 3 3 1 | 2 2 2 4 | 81 32 | (-) 18907 | 0.009807 | | 1 3 3 1 | 3 2 2 4 | 82 32 | (-) 18988 | -0.004155 | | 1 3 3 1 | 5 2 2 4 | 84 32 | (-) 19153 | 0.014698 | | 1 3 3 1 | 1 2 2 5 | 80 42 | (-) 18837 | 0.004495 | | 1 3 3 1 | 2 2 2 5 | 81 42 | (-) 18917 | 0.006246 | | 1 3 3 1 | 5 2 2 5 | 84 42 | (-) 19163 | 0.007117 | | 1 3 3 1 | 6 2 2 5 | 85 42 | (-) 19247 | -0.004282 | | 1 3 3 1 | 8 2 2 5 | 87 42 | (-) 19418 | -0.005497 | | 1 3 3 1 | 11 2 2 5 | 90 42 | (-) 19682 | -0.007668 | | 1 3 3 1 | 1 3 2 5 | 80 43 | (-) 18838 | 0.004689 | | 1 4 3 2 | 1 1 2 2 | 80 55 | (-) 18850 | -0.006616 | | 1 4 3 2 | 2 1 2 2 | 81 55 | (-) 18930 | -0.006715 | | 1 4 3 2 | 3 1 2 2 | 82 55 | (-) 19011 | 0.004031 | | 1 1 3 3 | 2 1 2 2 | 81 80 | (-) 18955 | 0.005012 | | 1 1 3 3 | 5 1 2 2 | 84 80 | (-) 19201 | 0.006616 | | 1 1 3 3 | 5 2 2 2 | 84 81 | (-) 19202 | 0.006715 | | 1 1 3 3 | 5 3 2 2 | 84 82 | (-) 19203 | -0.004031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199023 Printed all double excitations greater than 0.003950 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= 0.568056 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525655 14.303813 2 0.568056 15.457582 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.690140856334267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5398 % Double Excitation Contribution (+/-): 0.2886 % / 1.1716 % ||T1||/||T2|| : 8.2148 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 | 85 | | 0.852196 | | 1 1 | 2 5 | 86 | | -0.363820 | | 1 1 | 4 5 | 88 | | 0.232902 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.025041 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028296 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198534 Printed all double excitations greater than 0.024168 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1884 % Double Excitation Contribution (+/-): 0.2916 % / 0.5200 % ||T1||/||T2|| : 11.0548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 116 | | 0.676851 | | 3 3 | 1 2 | 136 | | 0.676851 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 2 2 | 136 116 | (+) 9296 | -0.032753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199187 Printed all double excitations greater than 0.018018 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.525655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.525702 14.305081 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.732494513264612 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5444 % Double Excitation Contribution (+/-): 0.2875 % / 1.1681 % ||T1||/||T2|| : 8.2280 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 | 85 | | 0.852261 | | 1 1 | 2 5 | 86 | | -0.363780 | | 1 1 | 4 5 | 88 | | 0.232879 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 5 5 | 87 85 | (-) 3826 | 0.024991 | | 2 1 2 1 | 1 1 2 5 | 116 85 | (-) 6755 | -0.028214 | | 3 1 3 1 | 1 1 2 5 | 136 85 | (-) 9265 | -0.028214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198539 Printed all double excitations greater than 0.024130 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.578334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3775875927 10.2746810585 2 0.4771887817 12.9849672796 3 0.5761373239 15.6774940785 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.880608973714914 @@ 2 2 -459.781007784737596 @@ 2 3 -459.682059242532375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6588 % Double Excitation Contribution : 4.3412 % ||T1||/||T2|| : 4.6942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085579 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.065328 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041694 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.045022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1298 % Double Excitation Contribution : 3.8702 % ||T1||/||T2|| : 4.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.910760 | | 1 2 | 3 2 | 74 | | -0.278107 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044652 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062772 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.039400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2507 % Double Excitation Contribution : 4.7493 % ||T1||/||T2|| : 4.4784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.293552 | | 1 2 | 3 2 | 74 | | 0.921517 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086277 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055013 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043586 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= 0.576137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377588 10.274705 2 0.477191 12.985021 3 0.576139 15.677534 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.682057780612183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6588 % Double Excitation Contribution : 4.3412 % ||T1||/||T2|| : 4.6942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085579 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.065329 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041694 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.045022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1298 % Double Excitation Contribution : 3.8702 % ||T1||/||T2|| : 4.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.910761 | | 1 2 | 3 2 | 74 | | -0.278106 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044652 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062772 | | 1 2 2 2 | 5 1 2 1 | 76 106 | 10576 | -0.039400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2507 % Double Excitation Contribution : 4.7493 % ||T1||/||T2|| : 4.4784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.293548 | | 1 2 | 3 2 | 74 | | 0.921518 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | 10701 | -0.086277 | | 2 2 1 2 | 1 3 3 1 | 21 108 | 10721 | -0.055013 | | 1 2 2 2 | 21 2 1 1 | 71 107 | 10671 | 0.045802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043586 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= 0.477191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377683 10.277290 2 0.477300 12.987982 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= 0.477300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377683 10.277289 2 0.477299 12.987979 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.780897088786844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6860 % Double Excitation Contribution : 4.3140 % ||T1||/||T2|| : 4.7096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959571 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.085175 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.064907 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041583 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1435 % Double Excitation Contribution : 3.8565 % ||T1||/||T2|| : 4.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.910846 | | 1 2 | 3 2 | 74 | | -0.278101 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 5 1 1 1 | 5 106 | 10505 | 0.044566 | | 1 2 2 2 | 6 1 1 1 | 56 106 | 10556 | -0.062576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039276 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377776 10.279806 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.880420643162040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7107 % Double Excitation Contribution : 4.2893 % ||T1||/||T2|| : 4.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.959708 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | 10411 | -0.084809 | | 2 1 1 1 | 1 21 4 5 | 31 105 | 10431 | -0.064522 | | 1 1 2 1 | 9 20 1 5 | 59 104 | 10359 | -0.041482 | | 1 1 2 1 | 11 20 2 5 | 82 104 | 10382 | 0.044597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.564050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640097067 9.9052079862 2 0.4389130121 11.9434306072 3 0.5624355766 15.3046505682 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.894186859701392 @@ 2 2 -459.819283554332344 @@ 2 3 -459.695760989841915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution (+/-): 0.2685 % / 0.9617 % ||T1||/||T2|| : 8.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.946857 | | 1 2 | 2 2 | 73 | | -0.217541 | | 1 2 | 4 2 | 75 | | 0.200059 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038195 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025299 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1035 % Double Excitation Contribution (+/-): 0.1616 % / 0.7349 % ||T1||/||T2|| : 10.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.227189 | | 1 2 | 2 2 | 73 | | 0.875358 | | 1 2 | 3 2 | 74 | | -0.364622 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7540 % Double Excitation Contribution (+/-): 0.2383 % / 1.0077 % ||T1||/||T2|| : 8.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.371787 | | 1 2 | 3 2 | 74 | | 0.909662 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029081 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028261 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022325 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= 0.562436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364009 9.905183 2 0.438913 11.943439 3 0.562435 15.304639 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.695761408931787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution (+/-): 0.2685 % / 0.9617 % ||T1||/||T2|| : 8.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.946859 | | 1 2 | 2 2 | 73 | | -0.217534 | | 1 2 | 4 2 | 75 | | 0.200058 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.038195 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025299 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1035 % Double Excitation Contribution (+/-): 0.1616 % / 0.7349 % ||T1||/||T2|| : 10.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.227181 | | 1 2 | 2 2 | 73 | | 0.875360 | | 1 2 | 3 2 | 74 | | -0.364622 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7540 % Double Excitation Contribution (+/-): 0.2383 % / 1.0077 % ||T1||/||T2|| : 8.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 73 | | 0.371785 | | 1 2 | 3 2 | 74 | | 0.909663 | +-----------------------------------------------------------------------------+ | 2 2 1 2 | 1 3 1 1 | 1 108 | (-) 10701 | 0.029081 | | 2 2 1 2 | 1 3 3 1 | 21 108 | (-) 10721 | 0.028261 | | 1 2 2 2 | 21 2 1 1 | 71 107 | (-) 10671 | -0.024364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022325 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= 0.438913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364110 9.907924 2 0.439018 11.946277 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= 0.439018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364110 9.907925 2 0.439018 11.946276 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.819178978475747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7795 % Double Excitation Contribution (+/-): 0.2660 % / 0.9545 % ||T1||/||T2|| : 8.9964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.946938 | | 1 2 | 2 2 | 73 | | -0.217451 | | 1 2 | 4 2 | 75 | | 0.200021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037968 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.025072 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1078 % Double Excitation Contribution (+/-): 0.1606 % / 0.7316 % ||T1||/||T2|| : 10.5397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.227150 | | 1 2 | 2 2 | 73 | | 0.875388 | | 1 2 | 3 2 | 74 | | -0.364631 | +-----------------------------------------------------------------------------+ | 1 2 2 2 | 6 1 1 1 | 56 106 | (-) 10556 | 0.022533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018891 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364169 9.909548 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.894027366478156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7846 % Double Excitation Contribution (+/-): 0.2646 % / 0.9508 % ||T1||/||T2|| : 9.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 72 | | 0.946981 | | 1 2 | 2 2 | 73 | | -0.217409 | | 1 2 | 4 2 | 75 | | 0.199994 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 21 2 5 | 11 105 | (-) 10411 | 0.037855 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (+) 10431 | -0.024965 | | 2 1 1 1 | 1 21 4 5 | 31 105 | (-) 10431 | 0.031385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 20600 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= 0.578334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3775875927 10.2746810585 2 0.4771887817 12.9849672796 3 0.5761373239 15.6774940785 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.880608973714914 @@ 3 2 -459.781007784737596 @@ 3 3 -459.682059242532375 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6588 % Double Excitation Contribution : 4.3412 % ||T1||/||T2|| : 4.6942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959411 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041694 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.045022 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.065328 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1298 % Double Excitation Contribution : 3.8702 % ||T1||/||T2|| : 4.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.910760 | | 1 3 | 3 2 | 82 | | -0.278107 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.039400 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062772 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2507 % Double Excitation Contribution : 4.7493 % ||T1||/||T2|| : 4.4784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.293552 | | 1 3 | 3 2 | 82 | | 0.921517 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045802 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055013 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043586 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= 0.576137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377588 10.274705 2 0.477191 12.985021 3 0.576139 15.677534 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.682057780612183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6588 % Double Excitation Contribution : 4.3412 % ||T1||/||T2|| : 4.6942 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959412 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041694 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.045022 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.065329 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.195611 Printed all double excitations greater than 0.041671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1298 % Double Excitation Contribution : 3.8702 % ||T1||/||T2|| : 4.9838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.910761 | | 1 3 | 3 2 | 82 | | -0.278106 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 2 2 | 16 118 | 11716 | -0.039400 | | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062772 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.196092 Printed all double excitations greater than 0.039346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2507 % Double Excitation Contribution : 4.7493 % ||T1||/||T2|| : 4.4784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.293548 | | 1 3 | 3 2 | 82 | | 0.921518 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | 11831 | 0.045802 | | 1 2 3 2 | 3 4 1 2 | 61 119 | 11861 | -0.055013 | | 1 2 3 2 | 2 4 2 2 | 81 119 | 11881 | -0.086277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.195193 Printed all double excitations greater than 0.043586 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= 0.477191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377683 10.277290 2 0.477300 12.987982 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= 0.477300 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377683 10.277289 2 0.477299 12.987979 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.780897088786844 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6860 % Double Excitation Contribution : 4.3140 % ||T1||/||T2|| : 4.7096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959571 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041583 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044798 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.064907 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.085175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195638 Printed all double excitations greater than 0.041540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1435 % Double Excitation Contribution : 3.8565 % ||T1||/||T2|| : 4.9930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.910846 | | 1 3 | 3 2 | 82 | | -0.278101 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | 11736 | -0.062576 | | 1 2 3 2 | 7 2 1 2 | 65 117 | 11665 | 0.044566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.196106 Printed all double excitations greater than 0.039276 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.377683 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.377776 10.279806 Converged root to diff. -0.000092 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.880420643162040 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7107 % Double Excitation Contribution : 4.2893 % ||T1||/||T2|| : 4.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.959708 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 9 1 2 2 | 19 116 | 11519 | -0.041482 | | 3 2 1 2 | 2 1 5 2 | 42 116 | 11542 | 0.044597 | | 1 2 3 2 | 13 1 1 2 | 71 116 | 11571 | -0.064522 | | 1 2 3 2 | 12 1 2 2 | 91 116 | 11591 | -0.084809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.195664 Printed all double excitations greater than 0.041421 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 41100 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= 0.564050 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640097067 9.9052079862 2 0.4389130121 11.9434306072 3 0.5624355766 15.3046505682 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.894186859701392 @@ 3 2 -459.819283554332344 @@ 3 3 -459.695760989841972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution (+/-): 0.2685 % / 0.9617 % ||T1||/||T2|| : 8.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.946857 | | 1 3 | 2 2 | 81 | | -0.217541 | | 1 3 | 4 2 | 83 | | 0.200059 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031746 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038195 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1035 % Double Excitation Contribution (+/-): 0.1616 % / 0.7349 % ||T1||/||T2|| : 10.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.227189 | | 1 3 | 2 2 | 81 | | 0.875358 | | 1 3 | 3 2 | 82 | | -0.364622 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3047 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7540 % Double Excitation Contribution (+/-): 0.2383 % / 1.0077 % ||T1||/||T2|| : 8.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.371787 | | 1 3 | 3 2 | 82 | | 0.909662 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024364 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028261 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022325 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= 0.562436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364009 9.905183 2 0.438913 11.943439 3 0.562435 15.304639 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.695761408931787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7698 % Double Excitation Contribution (+/-): 0.2685 % / 0.9617 % ||T1||/||T2|| : 8.9603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.946859 | | 1 3 | 2 2 | 81 | | -0.217534 | | 1 3 | 4 2 | 83 | | 0.200058 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031746 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.038195 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198766 Printed all double excitations greater than 0.022183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1035 % Double Excitation Contribution (+/-): 0.1616 % / 0.7349 % ||T1||/||T2|| : 10.5141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.227181 | | 1 3 | 2 2 | 81 | | 0.875360 | | 1 3 | 3 2 | 82 | | -0.364622 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199101 Printed all double excitations greater than 0.018937 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7540 % Double Excitation Contribution (+/-): 0.2383 % / 1.0077 % ||T1||/||T2|| : 8.9026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 81 | | 0.371785 | | 1 3 | 3 2 | 82 | | 0.909663 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 4 4 2 | 31 119 | (-) 11831 | -0.024364 | | 1 2 3 2 | 3 4 1 2 | 61 119 | (-) 11861 | 0.028261 | | 1 2 3 2 | 2 4 2 2 | 81 119 | (-) 11881 | 0.029081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198750 Printed all double excitations greater than 0.022325 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= 0.438913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364110 9.907924 2 0.439018 11.946277 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= 0.439018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364110 9.907925 2 0.439018 11.946276 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.819178978475747 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9079 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7795 % Double Excitation Contribution (+/-): 0.2660 % / 0.9545 % ||T1||/||T2|| : 8.9964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.946938 | | 1 3 | 2 2 | 81 | | -0.217451 | | 1 3 | 4 2 | 83 | | 0.200021 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031502 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037968 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.025072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198776 Printed all double excitations greater than 0.022095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1078 % Double Excitation Contribution (+/-): 0.1606 % / 0.7316 % ||T1||/||T2|| : 10.5397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.227150 | | 1 3 | 2 2 | 81 | | 0.875388 | | 1 3 | 3 2 | 82 | | -0.364631 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 6 3 4 2 | 36 118 | (-) 11736 | 0.022533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018891 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.364110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.364169 9.909548 Converged root to diff. -0.000060 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.894027366478156 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7846 % Double Excitation Contribution (+/-): 0.2646 % / 0.9508 % ||T1||/||T2|| : 9.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 80 | | 0.946981 | | 1 3 | 2 2 | 81 | | -0.217409 | | 1 3 | 4 2 | 83 | | 0.199994 | +-----------------------------------------------------------------------------+ | 1 2 3 2 | 13 1 1 2 | 71 116 | (-) 11571 | 0.031385 | | 1 2 3 2 | 12 1 2 2 | 91 116 | (-) 11591 | 0.037855 | | 3 1 2 2 | 2 14 2 2 | 32 85 | (+) 19572 | 0.024965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.198781 Printed all double excitations greater than 0.022049 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 18760 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= 0.652922 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6093951244 16.5824848649 2 0.6121318320 16.6569544664 3 0.6523386704 17.7510381948 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.648801442068361 @@ 4 2 -459.646064734487254 @@ 4 3 -459.605857896056250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5916 % Double Excitation Contribution : 4.4084 % ||T1||/||T2|| : 4.6566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689463 | | 3 2 | 1 2 | 31 | | 0.689463 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061096 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052381 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061096 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7917 % Double Excitation Contribution : 4.2083 % ||T1||/||T2|| : 4.7710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688687 | | 3 2 | 1 2 | 31 | | -0.688687 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049769 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049769 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049769 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690387 | | 3 2 | 2 2 | 32 | | -0.690387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009644 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009644 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010438 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010438 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.008260 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.008260 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018106 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008186 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014160 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.037620 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.009499 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009775 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.037620 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009775 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015793 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.009655 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.024711 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008068 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019669 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.024711 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019669 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.037620 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.024711 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009775 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019669 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018106 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015793 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008186 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.009655 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014160 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.037620 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.024711 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.009499 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008068 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009775 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019669 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.011459 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.013599 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008163 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016085 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.011459 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.011459 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.013599 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.013599 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.011459 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.013599 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008163 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016085 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008163 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008163 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016085 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016085 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.025330 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015127 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.025330 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.008269 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017792 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013267 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008298 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012238 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.018891 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012471 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016839 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.018891 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011187 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012471 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022912 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010247 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017792 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.025330 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.018891 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012471 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008686 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015977 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.025636 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017022 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017792 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010923 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.008458 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.014383 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011383 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014576 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017792 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016839 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008686 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015977 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015127 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.025330 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.018891 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011187 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012471 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.008269 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017792 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.008458 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.014383 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011383 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014576 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017792 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012238 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.025636 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017022 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017792 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010923 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022912 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010247 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013267 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008298 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.007773 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= 0.652339 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609396 16.582499 2 0.612132 16.656966 3 0.652339 17.751051 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.605857415246192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5916 % Double Excitation Contribution : 4.4084 % ||T1||/||T2|| : 4.6566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689463 | | 3 2 | 1 2 | 31 | | 0.689463 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061096 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052381 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061096 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195542 Printed all double excitations greater than 0.041992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7917 % Double Excitation Contribution : 4.2083 % ||T1||/||T2|| : 4.7710 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688687 | | 3 2 | 1 2 | 31 | | -0.688687 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049769 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049769 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049769 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195746 Printed all double excitations greater than 0.041028 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2236 % Double Excitation Contribution : 3.7764 % ||T1||/||T2|| : 5.0478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.690387 | | 3 2 | 2 2 | 32 | | -0.690387 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 4 4 | 32 31 | 3032 | -0.009644 | | 3 2 1 1 | 1 2 4 4 | 31 32 | 3131 | 0.009644 | | 3 2 1 1 | 2 2 5 4 | 42 32 | 3142 | 0.010438 | | 3 2 1 1 | 2 2 4 5 | 32 42 | 4132 | -0.010438 | | 3 2 1 1 | 3 2 5 5 | 43 42 | 4143 | 0.008260 | | 3 2 1 1 | 2 3 5 5 | 42 43 | 4242 | -0.008260 | | 1 2 3 1 | 15 2 1 4 | 73 32 | 3173 | -0.018106 | | 1 2 3 1 | 16 2 1 4 | 74 32 | 3174 | 0.008186 | | 1 2 3 1 | 17 2 1 4 | 75 32 | 3175 | 0.014160 | | 1 2 3 1 | 18 2 1 4 | 76 32 | 3176 | 0.037620 | | 1 2 3 1 | 19 2 1 4 | 77 32 | 3177 | 0.009499 | | 1 2 3 1 | 2 2 2 4 | 81 32 | 3181 | 0.009775 | | 1 2 3 1 | 18 2 2 4 | 97 32 | 3197 | -0.037620 | | 1 2 3 1 | 19 2 2 4 | 98 32 | 3198 | 0.009775 | | 1 2 3 1 | 15 2 1 5 | 73 42 | 4173 | -0.015793 | | 1 2 3 1 | 16 2 1 5 | 74 42 | 4174 | 0.009655 | | 1 2 3 1 | 18 2 1 5 | 76 42 | 4176 | 0.024711 | | 1 2 3 1 | 19 2 1 5 | 77 42 | 4177 | 0.008068 | | 1 2 3 1 | 3 2 2 5 | 82 42 | 4182 | -0.019669 | | 1 2 3 1 | 18 2 2 5 | 97 42 | 4197 | -0.024711 | | 1 2 3 1 | 20 2 2 5 | 99 42 | 4199 | -0.019669 | | 3 1 1 2 | 2 5 4 1 | 32 55 | 5432 | 0.037620 | | 3 1 1 2 | 2 5 5 1 | 42 55 | 5442 | 0.024711 | | 3 1 1 2 | 2 6 4 1 | 32 56 | 5532 | -0.009775 | | 3 1 1 2 | 2 7 5 1 | 42 57 | 5642 | 0.019669 | | 3 1 1 2 | 2 10 4 2 | 32 81 | 8032 | 0.018106 | | 3 1 1 2 | 2 10 5 2 | 42 81 | 8042 | 0.015793 | | 3 1 1 2 | 2 11 4 2 | 32 82 | 8132 | -0.008186 | | 3 1 1 2 | 2 11 5 2 | 42 82 | 8142 | -0.009655 | | 3 1 1 2 | 2 12 4 2 | 32 83 | 8232 | -0.014160 | | 3 1 1 2 | 2 13 4 2 | 32 84 | 8332 | 0.037620 | | 3 1 1 2 | 2 13 5 2 | 42 84 | 8342 | 0.024711 | | 3 1 1 2 | 2 14 4 2 | 32 85 | 8432 | -0.009499 | | 3 1 1 2 | 2 14 5 2 | 42 85 | 8442 | -0.008068 | | 3 1 1 2 | 2 18 4 2 | 32 89 | 8832 | 0.009775 | | 3 1 1 2 | 2 19 5 2 | 42 90 | 8942 | -0.019669 | | 1 1 3 2 | 15 5 1 1 | 73 55 | 5473 | 0.011459 | | 1 1 3 2 | 16 5 1 1 | 74 55 | 5474 | -0.013599 | | 1 1 3 2 | 19 5 1 1 | 77 55 | 5477 | 0.008163 | | 1 1 3 2 | 21 5 1 1 | 79 55 | 5479 | 0.016085 | | 1 1 3 2 | 18 10 1 2 | 76 81 | 8076 | 0.011459 | | 1 1 3 2 | 18 10 2 2 | 97 81 | 8097 | -0.011459 | | 1 1 3 2 | 18 11 1 2 | 76 82 | 8176 | -0.013599 | | 1 1 3 2 | 18 11 2 2 | 97 82 | 8197 | 0.013599 | | 1 1 3 2 | 15 13 1 2 | 73 84 | 8373 | 0.011459 | | 1 1 3 2 | 16 13 1 2 | 74 84 | 8374 | -0.013599 | | 1 1 3 2 | 19 13 1 2 | 77 84 | 8377 | 0.008163 | | 1 1 3 2 | 21 13 1 2 | 79 84 | 8379 | 0.016085 | | 1 1 3 2 | 18 14 1 2 | 76 85 | 8476 | 0.008163 | | 1 1 3 2 | 18 14 2 2 | 97 85 | 8497 | -0.008163 | | 1 1 3 2 | 18 16 1 2 | 76 87 | 8676 | 0.016085 | | 1 1 3 2 | 18 16 2 2 | 97 87 | 8697 | -0.016085 | | 4 1 1 1 | 1 11 5 2 | 17 32 | 11877 | -0.025330 | | 4 1 1 1 | 2 14 1 4 | 2 77 | 14562 | 0.015127 | | 4 1 1 1 | 3 14 1 4 | 3 77 | 14563 | 0.025330 | | 4 1 1 1 | 3 15 3 4 | 11 78 | 14631 | 0.008269 | | 4 1 1 1 | 4 15 4 4 | 16 78 | 14636 | 0.017792 | | 4 1 1 1 | 1 17 5 4 | 17 80 | 14757 | -0.013267 | | 4 1 1 1 | 2 1 2 5 | 6 85 | 15046 | -0.008298 | | 4 1 1 1 | 1 6 5 5 | 17 90 | 15357 | 0.012238 | | 3 1 2 1 | 7 20 2 2 | 37 41 | 12437 | 0.018891 | | 3 1 2 1 | 7 4 1 3 | 27 46 | 12727 | 0.012471 | | 3 1 2 1 | 7 12 1 4 | 27 75 | 14467 | -0.016839 | | 3 1 2 1 | 4 14 1 4 | 24 77 | 14584 | 0.018891 | | 3 1 2 1 | 5 14 1 4 | 25 77 | 14585 | 0.011187 | | 3 1 2 1 | 10 14 1 4 | 30 77 | 14590 | -0.012471 | | 3 1 2 1 | 7 17 2 4 | 37 80 | 14777 | -0.022912 | | 3 1 2 1 | 6 1 1 5 | 26 85 | 15066 | -0.010247 | | 3 1 2 1 | 2 3 2 5 | 32 87 | 15192 | -0.017792 | | 2 1 3 1 | 7 10 2 2 | 57 31 | 11857 | 0.025330 | | 2 1 3 1 | 7 20 2 2 | 57 41 | 12457 | -0.018891 | | 2 1 3 1 | 7 4 1 3 | 47 46 | 12747 | -0.012471 | | 2 1 3 1 | 9 13 2 4 | 59 76 | 14559 | 0.008686 | | 2 1 3 1 | 10 13 2 4 | 60 76 | 14560 | -0.015977 | | 2 1 3 1 | 1 14 2 4 | 51 77 | 14611 | 0.025636 | | 2 1 3 1 | 3 14 2 4 | 53 77 | 14613 | -0.017022 | | 2 1 3 1 | 6 14 2 4 | 56 77 | 14616 | -0.017792 | | 2 1 3 1 | 7 14 2 4 | 57 77 | 14617 | 0.010923 | | 2 1 3 1 | 5 16 1 4 | 45 79 | 14725 | 0.008458 | | 2 1 3 1 | 6 16 1 4 | 46 79 | 14726 | -0.014383 | | 2 1 3 1 | 7 16 1 4 | 47 79 | 14727 | 0.011383 | | 2 1 3 1 | 8 16 1 4 | 48 79 | 14728 | 0.014576 | | 2 1 3 1 | 2 3 2 5 | 52 87 | 15212 | 0.017792 | | 4 2 1 2 | 3 9 2 2 | 7 124 | 17387 | 0.016839 | | 4 2 1 2 | 3 10 5 2 | 19 125 | 17459 | -0.008686 | | 4 2 1 2 | 4 10 5 2 | 20 125 | 17460 | 0.015977 | | 3 2 2 2 | 2 10 1 2 | 22 125 | 17462 | -0.015127 | | 3 2 2 2 | 3 10 1 2 | 23 125 | 17463 | 0.025330 | | 2 2 3 2 | 4 10 1 2 | 44 125 | 17484 | 0.018891 | | 2 2 3 2 | 5 10 1 2 | 45 125 | 17485 | -0.011187 | | 2 2 3 2 | 10 10 1 2 | 50 125 | 17490 | -0.012471 | | 4 3 1 3 | 3 1 3 1 | 11 126 | 17511 | -0.008269 | | 4 3 1 3 | 4 1 4 1 | 16 126 | 17516 | -0.017792 | | 4 3 1 3 | 1 3 2 1 | 5 128 | 17625 | -0.008458 | | 4 3 1 3 | 2 3 2 1 | 6 128 | 17626 | 0.014383 | | 4 3 1 3 | 3 3 2 1 | 7 128 | 17627 | -0.011383 | | 4 3 1 3 | 4 3 2 1 | 8 128 | 17628 | -0.014576 | | 4 3 1 3 | 4 1 3 2 | 12 136 | 18112 | 0.017792 | | 4 3 1 3 | 1 3 5 2 | 17 138 | 18237 | -0.012238 | | 3 3 2 3 | 1 1 2 1 | 31 126 | 17531 | -0.025636 | | 3 3 2 3 | 3 1 2 1 | 33 126 | 17533 | 0.017022 | | 3 3 2 3 | 6 1 2 1 | 36 126 | 17536 | 0.017792 | | 3 3 2 3 | 7 1 2 1 | 37 126 | 17537 | -0.010923 | | 3 3 2 3 | 7 3 2 1 | 37 128 | 17657 | 0.022912 | | 3 3 2 3 | 6 8 1 1 | 26 133 | 17946 | 0.010247 | | 2 3 3 3 | 7 3 2 1 | 57 128 | 17677 | 0.013267 | | 2 3 3 3 | 6 8 1 1 | 46 133 | 17966 | 0.008298 | | 2 3 3 3 | 2 10 2 1 | 52 135 | 18092 | -0.017792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.007773 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= 0.612132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609442 16.583770 2 0.612173 16.658063 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.646024008919198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6011 % Double Excitation Contribution : 4.3989 % ||T1||/||T2|| : 4.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689497 | | 3 2 | 1 2 | 31 | | 0.689497 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061031 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052298 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061031 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7992 % Double Excitation Contribution : 4.2008 % ||T1||/||T2|| : 4.7754 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.688715 | | 3 2 | 1 2 | 31 | | -0.688715 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | 0.049703 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | 0.049703 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.049703 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.049703 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.195754 Printed all double excitations greater than 0.040992 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.609442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.609445 16.583834 Converged root to diff. -0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.648751857448588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6011 % Double Excitation Contribution : 4.3989 % ||T1||/||T2|| : 4.6618 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.689497 | | 3 2 | 1 2 | 31 | | 0.689497 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | 14466 | -0.061031 | | 2 1 3 1 | 6 12 1 4 | 46 75 | 14486 | -0.052298 | | 4 2 1 2 | 2 9 2 2 | 6 124 | 17386 | -0.061031 | | 2 2 3 2 | 6 8 1 2 | 46 123 | 17366 | -0.052298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.195552 Printed all double excitations greater than 0.041947 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 37460 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= 0.624139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5924244541 16.1206894373 2 0.6135752953 16.6962331027 3 0.6240809230 16.9821057739 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.665772112289631 @@ 4 2 -459.644621271118922 @@ 4 3 -459.634115643438008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9759 % Double Excitation Contribution (+/-): 0.1773 % / 0.8468 % ||T1||/||T2|| : 9.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697918 | | 3 2 | 1 2 | 31 | | 0.697918 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023268 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7069 % Double Excitation Contribution (+/-): 0.1974 % / 1.0957 % ||T1||/||T2|| : 8.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700287 | | 3 2 | 1 2 | 31 | | -0.700287 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029217 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2020 % Double Excitation Contribution (+/-): 0.1269 % / 0.6712 % ||T1||/||T2|| : 11.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.696377 | | 3 2 | 2 2 | 32 | | 0.696377 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018933 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017866 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= 0.624081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592424 16.120690 2 0.613575 16.696233 3 0.624081 16.982106 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.634115621311992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9759 % Double Excitation Contribution (+/-): 0.1773 % / 0.8468 % ||T1||/||T2|| : 9.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697918 | | 3 2 | 1 2 | 31 | | 0.697918 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023268 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7069 % Double Excitation Contribution (+/-): 0.1974 % / 1.0957 % ||T1||/||T2|| : 8.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700287 | | 3 2 | 1 2 | 31 | | -0.700287 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029217 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022743 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2020 % Double Excitation Contribution (+/-): 0.1269 % / 0.6712 % ||T1||/||T2|| : 11.1495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 52 | | 0.696377 | | 3 2 | 2 2 | 32 | | 0.696377 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 18 2 2 4 | 97 32 | (-) 3197 | -0.018933 | | 3 1 1 2 | 2 5 4 1 | 32 55 | (-) 5432 | 0.018933 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017866 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= 0.613575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592425 16.120713 2 0.613576 16.696241 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.644620982711558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9759 % Double Excitation Contribution (+/-): 0.1773 % / 0.8468 % ||T1||/||T2|| : 9.8311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697918 | | 3 2 | 1 2 | 31 | | 0.697918 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023268 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198973 Printed all double excitations greater than 0.020239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7069 % Double Excitation Contribution (+/-): 0.1974 % / 1.0957 % ||T1||/||T2|| : 8.7368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.700287 | | 3 2 | 1 2 | 31 | | -0.700287 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | -0.029217 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.029217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198703 Printed all double excitations greater than 0.022743 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.592425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.592452 16.121431 Converged root to diff. -0.000026 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.665744861271946 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9773 % Double Excitation Contribution (+/-): 0.1770 % / 0.8457 % ||T1||/||T2|| : 9.8378 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 51 | | 0.697924 | | 3 2 | 1 2 | 31 | | 0.697924 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 6 12 1 4 | 26 75 | (-) 14466 | 0.023240 | | 4 2 1 2 | 2 9 2 2 | 6 124 | (-) 17386 | 0.023240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.198975 Printed all double excitations greater than 0.020226 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9863391803 Total MP2 energy: -460.2321406504 Total CC2 energy: -460.2328920256 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5615851 | 15.28151 | 123253.681 | 96.46 | | ^1A1 | 2 | 0.6163400 | 16.77147 | 135271.000 | 97.96 | | ^1A1 | 3 | 0.6559564 | 17.84948 | 143965.793 | 97.23 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5316621 | 14.46726 | 116686.333 | 99.14 | | ^3A1 | 2 | 0.5708018 | 15.53231 | 125276.523 | 99.47 | | ^3A1 | 3 | 0.5854875 | 15.93192 | 128499.642 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3813595 | 10.37732 | 83698.734 | 97.16 | | ^1B1 | 2 | 0.4830348 | 13.14404 | 106013.877 | 97.69 | | ^1B1 | 3 | 0.5834974 | 15.87777 | 128062.875 | 97.24 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3671361 | 9.99028 | 80577.054 | 99.15 | | ^3B1 | 2 | 0.4425927 | 12.04356 | 97137.871 | 99.42 | | ^3B1 | 3 | 0.5680426 | 15.45723 | 124670.946 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3813595 | 10.37732 | 83698.734 | 97.16 | | ^1B2 | 2 | 0.4830348 | 13.14404 | 106013.877 | 97.69 | | ^1B2 | 3 | 0.5834974 | 15.87777 | 128062.875 | 97.24 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3671361 | 9.99028 | 80577.054 | 99.15 | | ^3B2 | 2 | 0.4425927 | 12.04356 | 97137.871 | 99.42 | | ^3B2 | 3 | 0.5680426 | 15.45723 | 124670.946 | 99.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6163402 | 16.77147 | 135271.047 | 97.54 | | ^1A2 | 2 | 0.6192382 | 16.85033 | 135907.064 | 97.66 | | ^1A2 | 3 | 0.6603170 | 17.96814 | 144922.818 | 97.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5970619 | 16.24688 | 131039.940 | 99.36 | | ^3A2 | 2 | 0.6210034 | 16.89836 | 136294.502 | 99.26 | | ^3A2 | 3 | 0.6284476 | 17.10093 | 137928.306 | 99.52 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6713069304 2 ^1A1 -459.6165519946 3 ^1A1 -459.5769356021 1 ^3A1 -459.7012299690 2 ^3A1 -459.6620901832 3 ^3A1 -459.6474045728 1 ^1B1 -459.8515325319 2 ^1B1 -459.7498572550 3 ^1B1 -459.6493946297 1 ^3B1 -459.8657559484 2 ^3B1 -459.7902993146 3 ^3B1 -459.6648493933 1 ^1B2 -459.8515325319 2 ^1B2 -459.7498572550 3 ^1B2 -459.6493946297 1 ^3B2 -459.8657559484 2 ^3B2 -459.7902993146 3 ^3B2 -459.6648493933 1 ^1A2 -459.6165517816 2 ^1A2 -459.6136538724 3 ^1A2 -459.5725750734 1 ^3A2 -459.6358301205 2 ^3A2 -459.6118885775 3 ^3A2 -459.6044444149 Total SCF energy: -459.9863391803 Total RSTAR energy: -460.2328920256 Total CCSD energy: -460.2500600271 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5562196 | 15.13550 | 122076.082 | 94.97 | | ^1A1 | 2 | 0.6113264 | 16.63504 | 134170.636 | 96.85 | | ^1A1 | 3 | 0.6479525 | 17.63168 | 142209.138 | 95.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5270213 | 14.34098 | 115667.802 | 98.81 | | ^3A1 | 2 | 0.5687897 | 15.47755 | 124834.900 | 99.30 | | ^3A1 | 3 | 0.5814516 | 15.82210 | 127613.878 | 99.16 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3796194 | 10.32997 | 83316.833 | 96.35 | | ^1B1 | 2 | 0.4786100 | 13.02364 | 105042.743 | 96.55 | | ^1B1 | 3 | 0.5783339 | 15.73726 | 126929.608 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3654998 | 9.94575 | 80217.928 | 98.97 | | ^3B1 | 2 | 0.4395939 | 11.96196 | 96479.717 | 99.21 | | ^3B1 | 3 | 0.5640498 | 15.34858 | 123794.626 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3796194 | 10.32997 | 83316.833 | 96.35 | | ^1B2 | 2 | 0.4786100 | 13.02364 | 105042.743 | 96.55 | | ^1B2 | 3 | 0.5783339 | 15.73726 | 126929.608 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3654998 | 9.94575 | 80217.928 | 98.97 | | ^3B2 | 2 | 0.4395939 | 11.96196 | 96479.717 | 99.21 | | ^3B2 | 3 | 0.5640498 | 15.34858 | 123794.626 | 98.95 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6113263 | 16.63503 | 134170.614 | 96.21 | | ^1A2 | 2 | 0.6139098 | 16.70534 | 134737.631 | 96.38 | | ^1A2 | 3 | 0.6529225 | 17.76692 | 143299.918 | 96.55 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5938518 | 16.15953 | 130335.395 | 99.12 | | ^3A2 | 2 | 0.6150466 | 16.73627 | 134987.128 | 98.90 | | ^3A2 | 3 | 0.6241392 | 16.98369 | 136982.724 | 99.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.6938404672 2 ^1A1 -459.6387336231 3 ^1A1 -459.6021075122 1 ^3A1 -459.7230387363 2 ^3A1 -459.6812703683 3 ^3A1 -459.6686084129 1 ^1B1 -459.8704405995 2 ^1B1 -459.7714500683 3 ^1B1 -459.6717261730 1 ^3B1 -459.8845602501 2 ^3B1 -459.8104660866 3 ^3B1 -459.6860102037 1 ^1B2 -459.8704405995 2 ^1B2 -459.7714500683 3 ^1B2 -459.6717261730 1 ^3B2 -459.8845602501 2 ^3B2 -459.8104660866 3 ^3B2 -459.6860102037 1 ^1A2 -459.6387337241 2 ^1A2 -459.6361502046 3 ^1A2 -459.5971375532 1 ^3A2 -459.6562082652 2 ^3A2 -459.6350134100 3 ^3A2 -459.6259208059 Total SCF energy: -459.9863391803 Total RSTAR energy: -460.2500600271 Total CC3 energy: -460.2581965664 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5538074 | 15.06987 | 121546.670 | 93.80 | | ^1A1 | 2 | 0.6094475 | 16.58391 | 133758.270 | 96.35 | | ^1A1 | 3 | 0.6463697 | 17.58861 | 141861.753 | 94.53 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5257021 | 14.30508 | 115378.263 | 98.54 | | ^3A1 | 2 | 0.5680557 | 15.45758 | 124673.816 | 99.19 | | ^3A1 | 3 | 0.5809088 | 15.80733 | 127494.737 | 99.02 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3777759 | 10.27981 | 82912.231 | 95.71 | | ^1B1 | 2 | 0.4772995 | 12.98798 | 104755.126 | 96.14 | | ^1B1 | 3 | 0.5761388 | 15.67753 | 126447.846 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3641692 | 9.90955 | 79925.900 | 98.78 | | ^3B1 | 2 | 0.4390176 | 11.94628 | 96353.222 | 99.11 | | ^3B1 | 3 | 0.5624352 | 15.30464 | 123440.248 | 98.75 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3777759 | 10.27981 | 82912.231 | 95.71 | | ^1B2 | 2 | 0.4772995 | 12.98798 | 104755.126 | 96.14 | | ^1B2 | 3 | 0.5761388 | 15.67753 | 126447.846 | 95.25 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3641692 | 9.90955 | 79925.900 | 98.78 | | ^3B2 | 2 | 0.4390176 | 11.94628 | 96353.222 | 99.11 | | ^3B2 | 3 | 0.5624352 | 15.30464 | 123440.248 | 98.75 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6094447 | 16.58383 | 133757.652 | 95.60 | | ^1A2 | 2 | 0.6121726 | 16.65806 | 134356.345 | 95.80 | | ^1A2 | 3 | 0.6523392 | 17.75105 | 143171.893 | 96.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5924517 | 16.12143 | 130028.118 | 98.98 | | ^3A2 | 2 | 0.6135756 | 16.69624 | 134664.274 | 98.71 | | ^3A2 | 3 | 0.6240809 | 16.98211 | 136969.934 | 99.20 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.7043891824 2 ^1A1 -459.6487490387 3 ^1A1 -459.6118268557 1 ^3A1 -459.7324945133 2 ^3A1 -459.6901408563 3 ^3A1 -459.6772877947 1 ^1B1 -459.8804206432 2 ^1B1 -459.7808970888 3 ^1B1 -459.6820577806 1 ^3B1 -459.8940273665 2 ^3B1 -459.8191789785 3 ^3B1 -459.6957614089 1 ^1B2 -459.8804206432 2 ^1B2 -459.7808970888 3 ^1B2 -459.6820577806 1 ^3B2 -459.8940273665 2 ^3B2 -459.8191789785 3 ^3B2 -459.6957614089 1 ^1A2 -459.6487518574 2 ^1A2 -459.6460240089 3 ^1A2 -459.6058574152 1 ^3A2 -459.6657448613 2 ^3A2 -459.6446209827 3 ^3A2 -459.6341156213 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 4292.867 1095.287 Date and time (Linux) : Thu Jan 16 09:30:35 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 11 minutes 33 seconds Total wall time used in DALTON: 18 minutes 15 seconds Date and time (Linux) : Thu Jan 16 09:30:35 2020 Host name : nazare094.cluster