************************************************************************ *************** 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 08:25:29 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=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-pVDZ" 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-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- 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: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 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: 10804 ( 23.9% ) HERMIT - Megabytes written: 0.131 Total CPU time used in HERMIT: 0.07 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 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 08:25:29 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 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** 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 -Implicit frozen core calculation -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 -459.785691578 1.58D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.001739 @ MULPOP H 0.14; Cl -0.14; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.947450311 3.09D-01 -1.62D-01 5 2 2 0 Virial theorem: -V/T = 1.997471 @ MULPOP H -0.09; Cl 0.09; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.956639373 8.35D-02 -9.19D-03 5 2 2 0 Virial theorem: -V/T = 1.998188 @ MULPOP H -0.08; Cl 0.08; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.957428530 1.59D-02 -7.89D-04 5 2 2 0 Virial theorem: -V/T = 1.998032 @ MULPOP H -0.06; Cl 0.06; ----------------------------------------------------------------------------- @ 5 -459.957466450 1.61D-03 -3.79D-05 5 2 2 0 Virial theorem: -V/T = 1.998027 @ MULPOP H -0.06; Cl 0.06; ----------------------------------------------------------------------------- @ 6 -459.957466757 1.59D-04 -3.07D-07 5 2 2 0 Virial theorem: -V/T = 1.998032 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 7 -459.957466760 4.14D-05 -3.22D-09 5 2 2 0 Virial theorem: -V/T = 1.998031 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 8 -459.957466760 1.10D-05 -2.04D-10 5 2 2 0 Virial theorem: -V/T = 1.998031 @ MULPOP H -0.05; Cl 0.05; ----------------------------------------------------------------------------- @ 9 -459.957466760 7.53D-07 -1.63D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.957466760297 7.53D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Number of electrons : 18 Orbital occupations : 5 2 2 0 Sym Hartree-Fock orbital energies 1 A1 -104.82677783 -10.56594207 -8.03795499 -1.20368803 -0.67993910 0.20565928 0.48415979 0.74271680 0.97363547 1.04354547 1.60978827 3.25667768 3.47060964 2 B1 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478 3 B2 -8.02831298 -0.48141065 0.73714680 0.87548275 1.92444478 4 A2 0.97363547 E(LUMO) : 0.20565928 au (symmetry 1) - E(HOMO) : -0.48141065 au (symmetry 3) ------------------------------------------ gap : 0.68706993 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.957466760297 @ Nuclear repulsion: 9.444444444444 @ Electronic energy: -469.401911204742 @ Final gradient norm: 0.000000752589 Date and time (Linux) : Thu Jan 16 08:25:29 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 0.0001 -0.0045 0.5844 -0.6677 0.0252 -1.3298 2 H :s -0.0001 -0.0021 0.0030 -0.2748 0.2832 2.2520 0.5727 3 H :pz -0.0000 -0.0001 -0.0011 0.0654 -0.0369 0.0107 0.1481 4 Cl :s 1.0000 -0.0001 0.0001 -0.0037 -0.0006 0.0273 -0.0290 5 Cl :s 0.0001 -1.0022 0.0080 -0.0318 0.0028 0.1588 -0.1849 6 Cl :s 0.0007 -0.0120 -0.0036 0.8327 0.3951 -0.0462 -0.2243 7 Cl :s 0.0003 0.0022 0.0010 -0.1033 0.2098 -1.7116 0.8614 8 Cl :pz -0.0001 0.0084 0.9997 0.0334 -0.0270 -0.0038 0.0702 9 Cl :pz 0.0000 0.0024 0.0002 -0.1501 0.7560 0.2377 0.3047 10 Cl :pz -0.0001 -0.0025 -0.0015 0.0815 -0.1347 0.7846 -1.2373 11 Cl :dxx -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997 12 Cl :dyy -0.0003 0.0030 0.0008 -0.0060 0.0160 0.0320 0.0997 13 Cl :dzz -0.0003 0.0024 0.0002 0.0074 -0.0340 0.0302 -0.2594 Orbital 8 9 10 11 12 13 1 H :s 0.0108 0.0000 0.0614 1.7508 -2.0465 5.4099 2 H :s 0.0704 0.0000 -2.1509 -0.7910 0.0604 -2.9217 3 H :pz -0.1663 -0.0000 -0.2735 -0.6694 -0.9976 2.0862 4 Cl :s 0.1190 0.0000 -0.1954 0.0829 0.0403 -0.1737 5 Cl :s 0.7622 0.0000 -1.2831 0.5407 0.8409 -0.8510 6 Cl :s 1.7436 -0.0000 -2.9749 0.9788 3.8990 -0.5728 7 Cl :s -2.5879 -0.0000 5.5990 -1.7473 1.0249 1.3376 8 Cl :pz 0.0982 -0.0000 0.0745 -0.0950 -0.2930 0.7406 9 Cl :pz 1.2178 0.0000 0.8916 -0.1552 -1.3669 3.6887 10 Cl :pz -1.3174 0.0000 -1.9214 0.7976 0.0883 -1.6766 11 Cl :dxx 0.0681 -0.5000 -0.2673 0.3261 -1.0717 -0.3424 12 Cl :dyy 0.0681 0.5000 -0.2673 0.3261 -1.0717 -0.3424 13 Cl :dzz 0.3474 0.0000 -0.0193 -0.4403 -0.5325 -1.5416 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0002 -0.0331 -0.1283 -0.2702 1.2738 2 Cl :px 1.0000 0.0022 -0.1799 0.0547 -0.0817 3 Cl :px -0.0017 -0.9694 -1.7143 0.5037 -0.5563 4 Cl :px 0.0000 -0.0196 2.0250 -0.4119 0.0693 5 Cl :dxz -0.0004 0.0207 0.1204 0.8153 0.8858 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0002 -0.0331 -0.1283 -0.2702 1.2738 2 Cl :py 1.0000 0.0022 -0.1799 0.0547 -0.0817 3 Cl :py -0.0017 -0.9694 -1.7143 0.5037 -0.5563 4 Cl :py 0.0000 -0.0196 2.0250 -0.4119 0.0693 5 Cl :dyz -0.0004 0.0207 0.1204 0.8153 0.8858 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 1 Cl :dxy 1.0000 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Thu Jan 16 08:25:29 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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8268 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5659 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0380 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0283 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0283 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -460.1020321691282788 Iter. 1: Coupled cluster CC2 energy : -460.1020296095148865 Iter. 2: Coupled cluster CC2 energy : -460.1023234153144585 Iter. 3: Coupled cluster CC2 energy : -460.1023391120015162 Iter. 4: Coupled cluster CC2 energy : -460.1023372716030053 Iter. 5: Coupled cluster CC2 energy : -460.1023372694939439 CC2 energy converged to within 0.10D-07 is -460.102337269494 Final 2-norm of the CC vector function: 1.19054296D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9574667603 Total MP2 energy: -460.1020321691 Total CC2 energy: -460.1023372695 +--------------------------------------------+ ! 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: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5870294003 15.9738825553 2 0.8128524403 22.1188400583 3 0.8538110904 23.2333816235 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.515307869150490 @@ 1 2 -459.289484829219305 @@ 1 3 -459.248526179097098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2901 % Double Excitation Contribution : 2.7099 % ||T1||/||T2|| : 5.9918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.980463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.041910 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.037135 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.063889 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.038978 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.044180 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.039532 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.038978 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.044180 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.039532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197271 Printed all double excitations greater than 0.032924 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8953 % Double Excitation Contribution : 2.1047 % ||T1||/||T2|| : 6.8200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.909388 | | 2 2 | 2 1 | 18 | | -0.221044 | | 3 3 | 2 1 | 21 | | -0.221044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.035901 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.041090 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.039092 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.039092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7267 % Double Excitation Contribution : 1.2733 % ||T1||/||T2|| : 8.8054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.700979 | | 3 3 | 1 1 | 20 | | -0.700980 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | 0.026709 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | -0.026709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.198723 Printed all double excitations greater than 0.022568 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5515389948 15.0081394947 2 0.7108514828 19.3432528139 3 0.7637598568 20.7829629086 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.550798274679664 @@ 1 2 -459.391485786723479 @@ 1 3 -459.338577412653081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.0081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2765 % Double Excitation Contribution (+/-): 0.1916 % / 0.5319 % ||T1||/||T2|| : 11.7140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.960338 | | 1 1 | 2 2 | 10 | | -0.217854 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.019207 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.022139 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.018473 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.018445 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.020098 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.017563 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.018473 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.018445 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.020098 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.017563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.199275 Printed all double excitations greater than 0.017012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5269 % Double Excitation Contribution (+/-): 0.1057 % / 0.3673 % ||T1||/||T2|| : 14.5049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.224909 | | 1 1 | 2 2 | 10 | | 0.928016 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.016382 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.014236 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.017693 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.017693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.199526 Printed all double excitations greater than 0.013756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7687 % Double Excitation Contribution (+/-): 0.0784 % / 0.1529 % ||T1||/||T2|| : 20.7689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | 0.211117 | | 2 2 | 1 1 | 17 | | 0.669076 | | 3 3 | 1 1 | 20 | | 0.669099 | +-----------------------------------------------------------------------------+ | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.010611 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.010611 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | 0.010267 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.010614 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.010614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.199769 Printed all double excitations greater than 0.009619 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4018377267 10.9345607723 2 0.6148126207 16.7299024385 3 0.8456326500 23.0108349393 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.700499542756461 @@ 2 2 -459.487524648811188 @@ 2 3 -459.256704619505228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8903 % Double Excitation Contribution : 2.1097 % ||T1||/||T2|| : 6.8117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982872 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.029848 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.043250 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.030593 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.037514 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.040379 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.050846 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.030792 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.030593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3765 % Double Excitation Contribution : 1.6235 % ||T1||/||T2|| : 7.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.976019 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.046436 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.030791 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.029974 | | 4 1 3 1 | 1 6 1 1 | 15 6 | 90 | -0.026982 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.029974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9416 % Double Excitation Contribution : 2.0584 % ||T1||/||T2|| : 6.8979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.981099 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.043010 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028838 | | 2 1 1 1 | 3 6 2 2 | 6 14 | 201 | -0.029213 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.038335 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.030724 | | 1 3 2 3 | 5 2 1 1 | 11 21 | 311 | 0.029213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028694 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3837698394 10.4429085479 2 0.5670513549 15.4302522852 3 0.8174712212 22.2445234808 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.718567430102723 @@ 2 2 -459.535285914585245 @@ 2 3 -459.284866048288109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3559 % Double Excitation Contribution (+/-): 0.1796 % / 0.4645 % ||T1||/||T2|| : 12.4195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978706 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.019276 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.020865 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.019429 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.025368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5949 % Double Excitation Contribution (+/-): 0.0928 % / 0.3123 % ||T1||/||T2|| : 15.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.971117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.012752 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.014456 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.012825 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.014456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4699 % Double Excitation Contribution (+/-): 0.1291 % / 0.4010 % ||T1||/||T2|| : 13.6980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975478 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.021347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014562 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4018377267 10.9345607723 2 0.6148126207 16.7299024385 3 0.8456326500 23.0108349393 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.700499542756461 @@ 3 2 -459.487524648811188 @@ 3 3 -459.256704619505228 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8903 % Double Excitation Contribution : 2.1097 % ||T1||/||T2|| : 6.8117 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982872 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.037514 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.043250 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.030593 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.029848 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.040379 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.050846 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.030792 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.030593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197879 Printed all double excitations greater than 0.029050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3765 % Double Excitation Contribution : 1.6235 % ||T1||/||T2|| : 7.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.976019 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.030791 | | 1 1 3 1 | 8 6 1 1 | 15 6 | 90 | -0.026982 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.029974 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.046436 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.029974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198370 Printed all double excitations greater than 0.025484 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9416 % Double Excitation Contribution : 2.0584 % ||T1||/||T2|| : 6.8979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.981099 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028838 | | 1 1 3 1 | 8 1 1 2 | 15 9 | 135 | 0.029213 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.043010 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.038335 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.030724 | | 1 1 3 1 | 6 7 1 2 | 13 15 | 223 | 0.029213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.028694 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3837698394 10.4429085479 2 0.5670513549 15.4302522852 3 0.8174712212 22.2445234808 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.718567430102723 @@ 3 2 -459.535285914585245 @@ 3 3 -459.284866048288109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3559 % Double Excitation Contribution (+/-): 0.1796 % / 0.4645 % ||T1||/||T2|| : 12.4195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978706 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.020865 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.019429 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.025368 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.019276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.199355 Printed all double excitations greater than 0.016052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5949 % Double Excitation Contribution (+/-): 0.0928 % / 0.3123 % ||T1||/||T2|| : 15.6797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.971117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.012752 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.012825 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.014456 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.014456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4699 % Double Excitation Contribution (+/-): 0.1291 % / 0.4010 % ||T1||/||T2|| : 13.6980 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975478 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.021347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014562 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8531050346 23.2141688687 2 0.8538110749 23.2333812027 3 0.9243840993 25.1537708838 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.249232234865815 @@ 4 2 -459.248526194562601 @@ 4 3 -459.177953170188630 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5772 % Double Excitation Contribution : 1.4228 % ||T1||/||T2|| : 8.3236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.699018 | | 3 2 | 1 1 | 3 | | 0.699021 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.026650 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.026650 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.026650 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.026650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023856 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5744 % Double Excitation Contribution : 1.4256 % ||T1||/||T2|| : 8.3154 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700410 | | 3 2 | 1 1 | 3 | | 0.700467 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.026690 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | 0.026688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023880 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.1538 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6633 % Double Excitation Contribution : 1.3367 % ||T1||/||T2|| : 8.5912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.699448 | | 3 2 | 2 1 | 4 | | -0.699451 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.028142 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.028143 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.028143 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.028143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198659 Printed all double excitations greater than 0.023123 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8156559284 22.1951268504 2 0.8558051087 23.2876416205 3 0.8843277618 24.0637824947 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.286681341107794 @@ 4 2 -459.246532160836693 @@ 4 3 -459.218009507663169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6282 % Double Excitation Contribution (+/-): 0.0910 % / 0.2808 % ||T1||/||T2|| : 16.3692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702490 | | 3 2 | 1 1 | 3 | | 0.702489 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.012608 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.012608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199628 Printed all double excitations greater than 0.012195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5774 % Double Excitation Contribution (+/-): 0.0884 % / 0.3343 % ||T1||/||T2|| : 15.3500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702938 | | 3 2 | 1 1 | 3 | | -0.702937 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.010036 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003184 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009393 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003185 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | -0.004106 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.005493 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004105 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.006106 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | -0.002671 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | -0.005493 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | -0.009393 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.006106 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.002671 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.004941 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006247 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008394 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007784 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004635 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005627 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.007784 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.003802 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.005672 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | 0.003063 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.005672 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.004759 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003316 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005223 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | 0.003316 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | 0.005627 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.007785 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.005672 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | 0.003316 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | -0.004941 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | 0.006247 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | 0.008394 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.003802 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004759 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | 0.007785 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.005672 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | 0.003316 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | -0.004635 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | 0.005223 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003063 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005205 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | -0.010781 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.008907 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.004280 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.004527 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.005205 | | 4 1 2 2 | 1 6 1 1 | 7 12 | (+) 172 | -0.003108 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.004516 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.005410 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.005082 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | -0.009846 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.008905 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004526 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.005205 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | -0.005205 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 129 | 0.002830 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.007691 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 132 | 0.003506 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004715 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 143 | 0.002830 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | -0.004959 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.004516 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.003819 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.004516 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.004516 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | 0.009846 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.005082 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | -0.005410 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | 0.007623 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | -0.007691 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.003819 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | 0.005082 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | -0.005082 | | 1 1 3 2 | 1 7 1 1 | 8 13 | (-) 188 | 0.003506 | | 1 1 3 2 | 2 7 1 1 | 9 13 | (+) 189 | 0.002730 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | 0.007784 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.004970 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.003378 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.002780 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003601 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | -0.005627 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | -0.007784 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | 0.004729 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | -0.005226 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.004970 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | -0.007784 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.010586 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.005741 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.004841 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.003503 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003645 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003861 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | -0.003378 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.004970 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004623 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003601 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005627 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.007784 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.004729 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.005226 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.004970 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.003685 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005432 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006734 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | -0.004623 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | -0.003685 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.002780 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | -0.010586 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | 0.005431 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | 0.005742 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | -0.004841 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | 0.003503 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | 0.006734 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | 0.003645 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9960 Printed all single excitations greater than 0.199577 Printed all double excitations greater than 0.002600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7143 % Double Excitation Contribution (+/-): 0.0617 % / 0.2239 % ||T1||/||T2|| : 18.6830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.699548 | | 3 2 | 2 1 | 4 | | 0.699560 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.013285 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.013285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199714 Printed all double excitations greater than 0.010690 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1023372694939439 Iter. 1: Coupled cluster CCSD energy : -460.1148495984400029 Iter. 2: Coupled cluster CCSD energy : -460.1172620546806229 Iter. 3: Coupled cluster CCSD energy : -460.1173646852020056 Iter. 4: Coupled cluster CCSD energy : -460.1173595154344866 Iter. 5: Coupled cluster CCSD energy : -460.1173574904112229 Iter. 6: Coupled cluster CCSD energy : -460.1173582635830144 Iter. 7: Coupled cluster CCSD energy : -460.1173582207299546 Iter. 8: Coupled cluster CCSD energy : -460.1173582177232788 CCSD energy converged to within 0.10D-07 is -460.117358217723 Final 2-norm of the CC vector function: 5.83752237D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1023372695 Total CCSD energy: -460.1173582177 +--------------------------------------------+ ! 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: 551 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 0.5797635359 15.7761683262 2 0.8035019009 21.8643989389 3 0.8483613677 23.0850871255 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.537594681826590 @@ 1 2 -459.313856316819113 @@ 1 3 -459.268996850020415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7123 % Double Excitation Contribution : 4.2877 % ||T1||/||T2|| : 4.7247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.048895 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.042579 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.079322 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.043652 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.046426 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.051981 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.043652 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.046426 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.051981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195665 Printed all double excitations greater than 0.041414 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9273 % Double Excitation Contribution : 4.0727 % ||T1||/||T2|| : 4.8532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.899030 | | 2 2 | 2 1 | 18 | | -0.216680 | | 3 3 | 2 1 | 21 | | -0.216680 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.045032 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.060048 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.045664 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.045664 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.041360 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.041530 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.041530 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.041360 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.041530 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.041530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.195885 Printed all double excitations greater than 0.040362 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3576 % Double Excitation Contribution : 2.6424 % ||T1||/||T2|| : 6.0699 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.696527 | | 3 3 | 1 1 | 20 | | -0.696527 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.040395 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | -0.033056 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.040395 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | -0.033056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032511 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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 0.5458314258 14.8528286407 2 0.7054601507 19.1965472047 3 0.7622825447 20.7427631993 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.571526791944905 @@ 1 2 -459.411898067053471 @@ 1 3 -459.355075673064732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8528 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9341 % Double Excitation Contribution (+/-): 0.1976 % / 0.8682 % ||T1||/||T2|| : 9.6343 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.960247 | | 1 1 | 2 2 | 10 | | -0.213462 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.022439 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.027637 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021169 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.022182 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.023809 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021169 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.022182 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.023809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020648 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2100 % Double Excitation Contribution (+/-): 0.1144 % / 0.6757 % ||T1||/||T2|| : 11.2060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.218786 | | 1 1 | 2 2 | 10 | | 0.931512 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.021990 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.019311 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.022385 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.022385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.199208 Printed all double excitations greater than 0.017777 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7428 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6293 % Double Excitation Contribution (+/-): 0.1068 % / 0.2639 % ||T1||/||T2|| : 16.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | 0.202145 | | 2 2 | 1 1 | 17 | | 0.671021 | | 3 3 | 1 1 | 20 | | 0.671025 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | 0.012401 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013243 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013243 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013243 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199629 Printed all double excitations greater than 0.012177 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3988918655 10.8543998109 2 0.6107270852 16.6187293616 3 0.8360630796 22.7504336838 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.718466352202256 @@ 2 2 -459.506631132567577 @@ 2 3 -459.281295138085682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0093 % Double Excitation Contribution : 2.9907 % ||T1||/||T2|| : 5.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.978323 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.046304 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.036635 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.050637 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.042410 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.061164 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.034820 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.036635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2942 % Double Excitation Contribution : 2.7058 % ||T1||/||T2|| : 5.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970797 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.064566 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.042885 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.035771 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.035771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9743 % Double Excitation Contribution : 4.0257 % ||T1||/||T2|| : 4.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.971362 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.059329 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.055017 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.044900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3814442899 10.3796271269 2 0.5644556113 15.3596185098 3 0.8098890176 22.0382012264 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.735913927831291 @@ 2 2 -459.552902606375994 @@ 2 3 -459.307469200084199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1767 % / 0.6593 % ||T1||/||T2|| : 10.8909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977905 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.018842 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.022958 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.020926 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.030348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3945 % Double Excitation Contribution (+/-): 0.0921 % / 0.5134 % ||T1||/||T2|| : 12.8119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.016939 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018623 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016326 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0285 % Double Excitation Contribution (+/-): 0.1440 % / 0.8275 % ||T1||/||T2|| : 10.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.975010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.032006 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.019890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019713 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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 0.3988918655 10.8543998109 2 0.6107270852 16.6187293616 3 0.8360630796 22.7504336838 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.718466352202256 @@ 3 2 -459.506631132567577 @@ 3 3 -459.281295138085682 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0093 % Double Excitation Contribution : 2.9907 % ||T1||/||T2|| : 5.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.978323 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.050637 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.046304 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.036635 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.042410 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.061164 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.034820 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.036635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.196987 Printed all double excitations greater than 0.034588 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2942 % Double Excitation Contribution : 2.7058 % ||T1||/||T2|| : 5.9965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970797 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.042885 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.035771 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.064566 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.035771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.197276 Printed all double excitations greater than 0.032898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9743 % Double Excitation Contribution : 4.0257 % ||T1||/||T2|| : 4.8827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.971362 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.059329 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.055017 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.044900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.195933 Printed all double excitations greater than 0.040128 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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 0.3814442899 10.3796271269 2 0.5644556113 15.3596185098 3 0.8098890176 22.0382012264 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.735913927831291 @@ 3 2 -459.552902606375994 @@ 3 3 -459.307469200084199 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1640 % Double Excitation Contribution (+/-): 0.1767 % / 0.6593 % ||T1||/||T2|| : 10.8909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977905 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.022958 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.020926 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.030348 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.018842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018287 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3945 % Double Excitation Contribution (+/-): 0.0921 % / 0.5134 % ||T1||/||T2|| : 12.8119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.016939 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016326 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018623 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015563 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0285 % Double Excitation Contribution (+/-): 0.1440 % / 0.8275 % ||T1||/||T2|| : 10.0963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.975010 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.019890 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.032006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.199026 Printed all double excitations greater than 0.019713 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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 0.8464773419 23.0338201746 2 0.8483609947 23.0850769757 3 0.9189196197 25.0050748308 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.270880875856164 @@ 4 2 -459.268997223018459 @@ 4 3 -459.198438597984364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1082 % Double Excitation Contribution : 2.8918 % ||T1||/||T2|| : 5.7949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694359 | | 3 2 | 1 1 | 3 | | 0.694360 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023147 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.012763 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.012763 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018449 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008643 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023147 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018448 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008643 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016422 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015949 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033124 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033124 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008153 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019327 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019327 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.011985 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012237 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033124 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019327 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016422 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015949 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008153 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.011985 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033124 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019327 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012237 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.033386 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014556 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.033386 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.015641 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013100 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027106 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008728 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014556 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.033386 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.033386 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.015641 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.008395 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.015641 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013100 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013100 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.015641 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013100 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027106 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008728 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.008395 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027106 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027106 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008728 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008728 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024046 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.016996 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007026 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024046 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012965 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.016996 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024046 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.021631 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006819 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007242 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007245 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014687 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.016996 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024046 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.006865 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.012965 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.016996 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009647 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.021631 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014687 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.006865 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.021631 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.021631 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009647 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006819 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007242 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007245 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014687 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014687 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9956 Printed all single excitations greater than 0.197087 Printed all double excitations greater than 0.006802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0366 % Double Excitation Contribution : 2.9634 % ||T1||/||T2|| : 5.7223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695377 | | 3 2 | 1 1 | 3 | | 0.695377 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.040328 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.040328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197014 Printed all double excitations greater than 0.034429 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4641 % Double Excitation Contribution : 2.5359 % ||T1||/||T2|| : 6.1995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695865 | | 3 2 | 2 1 | 4 | | -0.695865 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.035425 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.035425 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.035425 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.035425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.197448 Printed all double excitations greater than 0.031849 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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 0.8116877922 22.0871483734 2 0.8476999759 23.0670897387 3 0.8808457478 23.9690320727 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.305670425475341 @@ 4 2 -459.269658241832929 @@ 4 3 -459.236512469936770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3577 % Double Excitation Contribution (+/-): 0.0977 % / 0.5446 % ||T1||/||T2|| : 12.4373 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701743 | | 3 2 | 1 1 | 3 | | 0.701743 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.016064 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | 0.016064 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.016768 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.016768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.199357 Printed all double excitations greater than 0.016029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0663 % Double Excitation Contribution (+/-): 0.1310 % / 0.8027 % ||T1||/||T2|| : 10.3003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701957 | | 3 2 | 1 1 | 3 | | -0.701957 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.024189 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.024189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199064 Printed all double excitations greater than 0.019326 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4766 % Double Excitation Contribution (+/-): 0.0688 % / 0.4546 % ||T1||/||T2|| : 13.7864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.699378 | | 3 2 | 2 1 | 4 | | 0.699378 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018387 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.014469 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -460.1173582177232788 Iter. 1: Coupled cluster CC3 energy : -460.1192860465624221 Iter. 2: Coupled cluster CC3 energy : -460.1194193374057591 Iter. 3: Coupled cluster CC3 energy : -460.1194389332496826 Iter. 4: Coupled cluster CC3 energy : -460.1194391405100532 Iter. 5: Coupled cluster CC3 energy : -460.1194390338786775 Iter. 6: Coupled cluster CC3 energy : -460.1194389769191844 Iter. 7: Coupled cluster CC3 energy : -460.1194389523946029 Iter. 8: Coupled cluster CC3 energy : -460.1194389533233675 CC3 energy converged to within 0.10D-07 is -460.119438953323 Final 2-norm of the CC vector function: 8.00220063D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1173582177 Total CC3 energy: -460.1194389533 +--------------------------------------------+ ! 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: 551 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= 0.848361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5782870216 15.7359903291 2 0.8018305412 21.8189189268 3 0.8459925419 23.0206280973 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.541151931697641 @@ 1 2 -459.317608412161519 @@ 1 3 -459.273446411390751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1450 % Double Excitation Contribution : 4.8550 % ||T1||/||T2|| : 4.4269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051805 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.049141 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.084075 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045644 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050610 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055598 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045644 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050610 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5680 % Double Excitation Contribution : 4.4320 % ||T1||/||T2|| : 4.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.896726 | | 2 2 | 2 1 | 18 | | -0.215607 | | 3 3 | 2 1 | 21 | | -0.215607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.046596 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.062804 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047264 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047264 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.042900 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043234 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043234 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.042900 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043234 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7954 % Double Excitation Contribution : 3.2046 % ||T1||/||T2|| : 5.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.694366 | | 3 3 | 1 1 | 20 | | -0.694366 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.057844 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035803 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= 0.845993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578287 15.736003 2 0.801832 21.818959 3 0.845995 23.020686 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.273444270177720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1450 % Double Excitation Contribution : 4.8550 % ||T1||/||T2|| : 4.4269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969699 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051805 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.049141 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.084075 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045644 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050610 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055598 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045644 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050610 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.195085 Printed all double excitations greater than 0.044068 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5680 % Double Excitation Contribution : 4.4320 % ||T1||/||T2|| : 4.6436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.896726 | | 2 2 | 2 1 | 18 | | -0.215607 | | 3 3 | 2 1 | 21 | | -0.215607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.046596 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.062804 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047264 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047264 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.042900 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043234 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043234 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.042900 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043234 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195518 Printed all double excitations greater than 0.042105 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7954 % Double Excitation Contribution : 3.2046 % ||T1||/||T2|| : 5.4960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.694366 | | 3 3 | 1 1 | 20 | | -0.694366 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | 0.057844 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | -0.057844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196769 Printed all double excitations greater than 0.035803 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= 0.801832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578318 15.736824 2 0.801866 21.819890 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.317572727895879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1539 % Double Excitation Contribution : 4.8461 % ||T1||/||T2|| : 4.4311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969746 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051758 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.049032 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.083997 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045606 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050539 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055543 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045606 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050539 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195094 Printed all double excitations greater than 0.044028 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.8199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5724 % Double Excitation Contribution : 4.4276 % ||T1||/||T2|| : 4.6460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.896747 | | 2 2 | 2 1 | 18 | | -0.215613 | | 3 3 | 2 1 | 21 | | -0.215613 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | 47 | -0.046566 | | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | 0.062774 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | -0.047241 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.047241 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.042876 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.043214 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.043214 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.042876 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.043214 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.043214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.195522 Printed all double excitations greater than 0.042084 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578450 15.740438 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.578450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.578450 15.740437 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.540988519240614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1992 % Double Excitation Contribution : 4.8008 % ||T1||/||T2|| : 4.4531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969981 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | 46 | -0.051539 | | 1 1 1 1 | 1 1 2 2 | 9 9 | 45 | 0.048416 | | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | 0.083693 | | 2 1 2 1 | 2 1 1 1 | 18 1 | 154 | -0.045475 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | 0.050204 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.055275 | | 3 1 3 1 | 2 1 1 1 | 21 1 | 211 | -0.045475 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | 0.050204 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.055275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195140 Printed all double excitations greater than 0.043821 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 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= 0.762283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5448384011 14.8258070656 2 0.7043944424 19.1675478084 3 0.7607189770 20.7002163588 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.574600552187974 @@ 1 2 -459.415044510889857 @@ 1 3 -459.358719976330406 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8149 % Double Excitation Contribution (+/-): 0.2180 % / 0.9671 % ||T1||/||T2|| : 9.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.959676 | | 1 1 | 2 2 | 10 | | -0.212965 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023803 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029298 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022038 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023905 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025402 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022038 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023905 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1484 % Double Excitation Contribution (+/-): 0.1219 % / 0.7297 % ||T1||/||T2|| : 10.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.216927 | | 1 1 | 2 2 | 10 | | 0.930987 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022775 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020061 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023044 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6093 % Double Excitation Contribution (+/-): 0.1115 % / 0.2792 % ||T1||/||T2|| : 15.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | 0.200915 | | 2 2 | 1 1 | 17 | | 0.671175 | | 3 3 | 1 1 | 20 | | 0.671177 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | 0.012638 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013447 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013447 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013447 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.012501 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= 0.760719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544838 14.825791 2 0.704395 19.167553 3 0.760720 20.700237 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.358719222243394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8149 % Double Excitation Contribution (+/-): 0.2180 % / 0.9671 % ||T1||/||T2|| : 9.1314 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.959676 | | 1 1 | 2 2 | 10 | | -0.212963 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023803 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029298 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022038 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023905 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025403 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022038 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023905 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198811 Printed all double excitations greater than 0.021772 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1484 % Double Excitation Contribution (+/-): 0.1219 % / 0.7297 % ||T1||/||T2|| : 10.7899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.216924 | | 1 1 | 2 2 | 10 | | 0.930988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022775 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020061 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023044 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199147 Printed all double excitations greater than 0.018457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6093 % Double Excitation Contribution (+/-): 0.1115 % / 0.2792 % ||T1||/||T2|| : 15.9668 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 11 | | 0.200914 | | 2 2 | 1 1 | 17 | | 0.671175 | | 3 3 | 1 1 | 20 | | 0.671177 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | 0.012638 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | -0.013447 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | 0.013447 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | 0.013447 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | 0.013447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.199609 Printed all double excitations greater than 0.012501 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= 0.704395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544862 14.826444 2 0.704426 19.168410 Converged root to diff. -0.000031 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.415012811510167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8170 % Double Excitation Contribution (+/-): 0.2175 % / 0.9654 % ||T1||/||T2|| : 9.1397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.959690 | | 1 1 | 2 2 | 10 | | -0.212964 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023777 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029271 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.022020 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023874 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025378 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.022020 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023874 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198814 Printed all double excitations greater than 0.021753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1495 % Double Excitation Contribution (+/-): 0.1217 % / 0.7288 % ||T1||/||T2|| : 10.7971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.216944 | | 1 1 | 2 2 | 10 | | 0.930994 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | -0.022762 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | 0.020048 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | -0.023031 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | -0.023031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.199148 Printed all double excitations greater than 0.018445 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544934 14.828413 Converged root to diff. -0.000072 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.574504778919220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8236 % Double Excitation Contribution (+/-): 0.2165 % / 0.9600 % ||T1||/||T2|| : 9.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.959730 | | 1 1 | 2 2 | 10 | | -0.212940 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.023704 | | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | 0.029188 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.021979 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.023774 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025294 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.021979 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.023774 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198820 Printed all double excitations greater than 0.021693 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.836063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3975113086 10.8168329473 2 0.6085801197 16.5603074594 3 0.8345251831 22.7085853915 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.721927644679113 @@ 2 2 -459.510858833634813 @@ 2 3 -459.284913770176956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6861 % Double Excitation Contribution : 3.3139 % ||T1||/||T2|| : 5.4015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038759 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049779 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037396 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.054064 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045471 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064448 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036748 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1118 % Double Excitation Contribution : 2.8882 % ||T1||/||T2|| : 5.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067477 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044253 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036296 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5519 % Double Excitation Contribution : 4.4481 % ||T1||/||T2|| : 4.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.969029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.044984 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062377 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.042612 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056540 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042181 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= 0.834525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397512 10.816848 2 0.608581 16.560342 3 0.834526 22.708608 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 -459.284912936504725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6861 % Double Excitation Contribution : 3.3139 % ||T1||/||T2|| : 5.4015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976518 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038759 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049779 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037396 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.054064 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045471 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064448 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036748 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1118 % Double Excitation Contribution : 2.8882 % ||T1||/||T2|| : 5.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.969945 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067477 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044253 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036296 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5519 % Double Excitation Contribution : 4.4481 % ||T1||/||T2|| : 4.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.969029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.044984 | | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.062377 | | 1 1 2 1 | 1 2 1 2 | 7 10 | 142 | -0.042612 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | 0.056540 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.045634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042181 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= 0.608581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397636 10.820232 2 0.608775 16.565601 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= 0.608775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397636 10.820230 2 0.608774 16.565597 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 -459.510664456258610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7118 % Double Excitation Contribution : 3.2882 % ||T1||/||T2|| : 5.4232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976660 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.038214 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049482 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037336 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.053801 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045261 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.064169 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036609 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1251 % Double Excitation Contribution : 2.8749 % ||T1||/||T2|| : 5.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970013 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | 0.067291 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.044152 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | -0.036260 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | 0.036260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.033911 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397742 10.823117 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397742 10.823116 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.721696755115886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7321 % Double Excitation Contribution : 3.2679 % ||T1||/||T2|| : 5.4407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.976772 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | 141 | 0.037789 | | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | 0.049250 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | -0.037286 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | -0.053588 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | 0.045092 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | 0.063950 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.036502 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | 0.037286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036154 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.809889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3802770214 10.3478641351 2 0.5627585304 15.3134385870 3 0.8085661693 22.0022046909 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.739161931937758 @@ 2 2 -459.556680422965144 @@ 2 3 -459.310872784062724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.1960 % / 0.7293 % ||T1||/||T2|| : 10.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977209 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.021045 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020390 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024645 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022449 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3495 % Double Excitation Contribution (+/-): 0.0995 % / 0.5510 % ||T1||/||T2|| : 12.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017547 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018888 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016592 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9060 % Double Excitation Contribution (+/-): 0.1543 % / 0.9397 % ||T1||/||T2|| : 9.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.974171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.026770 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033519 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020919 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= 0.808566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380277 10.347859 2 0.562759 15.313456 3 0.808566 22.002208 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 -459.310872662666554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.1960 % / 0.7293 % ||T1||/||T2|| : 10.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977210 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.021045 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020390 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024645 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022449 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.032080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3495 % Double Excitation Contribution (+/-): 0.0995 % / 0.5510 % ||T1||/||T2|| : 12.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970682 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017548 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018888 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016592 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9060 % Double Excitation Contribution (+/-): 0.1543 % / 0.9397 % ||T1||/||T2|| : 9.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.974171 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.026770 | | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.033518 | | 1 1 2 1 | 1 2 1 2 | 7 10 | (-) 142 | 0.024279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020919 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= 0.562759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380396 10.351106 2 0.562939 15.318359 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= 0.562939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380396 10.351106 2 0.562939 15.318357 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 -459.556499675798307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1944 % / 0.7234 % ||T1||/||T2|| : 10.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977272 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.020750 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020240 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024495 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022337 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.031929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.0989 % / 0.5479 % ||T1||/||T2|| : 12.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.970703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.017501 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | -0.018869 | | 4 1 3 1 | 1 6 1 1 | 15 6 | (-) 90 | -0.016572 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | 0.018869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016085 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380478 10.353336 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.738960828222503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0868 % Double Excitation Contribution (+/-): 0.1934 % / 0.7198 % ||T1||/||T2|| : 10.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.977312 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 2 2 2 | 6 10 | (-) 141 | -0.020596 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | 0.020158 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | -0.024409 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | -0.022264 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | -0.031840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019112 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 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= 0.836063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3975113086 10.8168329473 2 0.6085801197 16.5603074594 3 0.8345251831 22.7085853915 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.721927644679113 @@ 3 2 -459.510858833634813 @@ 3 3 -459.284913770176956 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6861 % Double Excitation Contribution : 3.3139 % ||T1||/||T2|| : 5.4015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.054064 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049779 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037396 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038759 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045471 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064448 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036748 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1118 % Double Excitation Contribution : 2.8882 % ||T1||/||T2|| : 5.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.044253 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036296 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067477 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5519 % Double Excitation Contribution : 4.4481 % ||T1||/||T2|| : 4.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.969029 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.044984 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.042612 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062377 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056540 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042181 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= 0.834525 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397512 10.816848 2 0.608581 16.560342 3 0.834526 22.708608 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 -459.284912936504725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6861 % Double Excitation Contribution : 3.3139 % ||T1||/||T2|| : 5.4015 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976518 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.054064 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049779 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037396 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038759 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045471 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064448 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036748 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.196658 Printed all double excitations greater than 0.036408 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1118 % Double Excitation Contribution : 2.8882 % ||T1||/||T2|| : 5.7986 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.969945 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.044253 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036296 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067477 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.197091 Printed all double excitations greater than 0.033989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.7086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5519 % Double Excitation Contribution : 4.4481 % ||T1||/||T2|| : 4.6348 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.969029 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.044984 | | 1 1 3 1 | 7 3 1 2 | 14 11 | 164 | -0.042612 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.062377 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | 0.056540 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.045634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195501 Printed all double excitations greater than 0.042181 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= 0.608581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397636 10.820232 2 0.608775 16.565601 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= 0.608775 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397636 10.820230 2 0.608774 16.565597 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 -459.510664456258610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8202 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7118 % Double Excitation Contribution : 3.2882 % ||T1||/||T2|| : 5.4232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976660 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.053801 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049482 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037336 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.038214 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045261 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.064169 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036609 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196684 Printed all double excitations greater than 0.036267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1251 % Double Excitation Contribution : 2.8749 % ||T1||/||T2|| : 5.8124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970013 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | 0.044152 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | 0.036260 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | 0.067291 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | 0.036260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.197104 Printed all double excitations greater than 0.033911 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397742 10.823117 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397742 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397742 10.823116 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.721696755115886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7321 % Double Excitation Contribution : 3.2679 % ||T1||/||T2|| : 5.4407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.976772 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | -0.053588 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | 0.049250 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | 0.037286 | | 1 1 3 1 | 6 3 1 2 | 13 11 | 163 | 0.037789 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | 0.045092 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | 0.063950 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.036502 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | 0.037286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196705 Printed all double excitations greater than 0.036154 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 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= 0.809889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3802770214 10.3478641351 2 0.5627585304 15.3134385870 3 0.8085661693 22.0022046909 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.739161931937758 @@ 3 2 -459.556680422965144 @@ 3 3 -459.310872784062724 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.1960 % / 0.7293 % ||T1||/||T2|| : 10.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977209 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024645 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.021045 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022449 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032080 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3495 % Double Excitation Contribution (+/-): 0.0995 % / 0.5510 % ||T1||/||T2|| : 12.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017547 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016592 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018888 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9060 % Double Excitation Contribution (+/-): 0.1543 % / 0.9397 % ||T1||/||T2|| : 9.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.974171 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.026770 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024279 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020919 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= 0.808566 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380277 10.347859 2 0.562759 15.313456 3 0.808566 22.002208 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 -459.310872662666554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0747 % Double Excitation Contribution (+/-): 0.1960 % / 0.7293 % ||T1||/||T2|| : 10.3474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977210 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024645 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.021045 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022449 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.032080 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3495 % Double Excitation Contribution (+/-): 0.0995 % / 0.5510 % ||T1||/||T2|| : 12.3583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970682 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017548 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016592 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018888 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199348 Printed all double excitations greater than 0.016131 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9060 % Double Excitation Contribution (+/-): 0.1543 % / 0.9397 % ||T1||/||T2|| : 9.5083 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.974171 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.026770 | | 1 1 3 1 | 7 3 1 2 | 14 11 | (-) 164 | 0.024279 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.033518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.198903 Printed all double excitations greater than 0.020919 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= 0.562759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380396 10.351106 2 0.562939 15.318359 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= 0.562939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380396 10.351106 2 0.562939 15.318357 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 -459.556499675798307 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0822 % Double Excitation Contribution (+/-): 0.1944 % / 0.7234 % ||T1||/||T2|| : 10.3903 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977272 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024495 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.020750 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022337 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.031929 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3532 % Double Excitation Contribution (+/-): 0.0989 % / 0.5479 % ||T1||/||T2|| : 12.3940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.970703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | -0.017501 | | 1 1 3 1 | 8 6 1 1 | 15 6 | (-) 90 | -0.016572 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | 0.018869 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | 0.018869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199352 Printed all double excitations greater than 0.016085 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.380396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.380478 10.353336 Converged root to diff. -0.000082 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.738960828222503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0868 % Double Excitation Contribution (+/-): 0.1934 % / 0.7198 % ||T1||/||T2|| : 10.4168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.977312 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | -0.024409 | | 1 1 3 1 | 6 3 1 2 | 13 11 | (-) 163 | -0.020596 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | -0.022264 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | -0.031840 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | -0.020158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199085 Printed all double excitations greater than 0.019112 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 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= 0.918920 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8443705190 22.9764906068 2 0.8459211215 23.0186846483 3 0.9168533338 24.9488483315 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.275068434370610 @@ 4 2 -459.273517831830532 @@ 4 3 -459.202585619477304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9363 % Double Excitation Contribution : 3.0637 % ||T1||/||T2|| : 5.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693586 | | 3 2 | 1 1 | 3 | | 0.693585 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023561 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013286 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013286 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018870 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008596 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023561 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018870 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008596 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016753 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016380 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033618 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033618 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008489 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019636 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019636 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012280 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012386 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033618 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019636 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016753 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016380 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008489 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012280 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033618 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019636 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012386 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034285 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018961 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034285 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016826 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013080 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027525 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008621 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018961 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034285 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034285 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016826 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009028 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016826 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013080 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013080 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016826 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013080 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027525 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008621 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009028 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027525 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027525 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008621 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008621 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024709 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017557 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007181 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024709 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013422 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017557 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024709 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007024 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022227 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007139 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007737 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007545 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015193 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017557 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024709 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007011 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013422 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017557 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009871 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022227 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015193 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007024 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007011 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022227 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022227 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009871 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007139 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007737 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007545 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015193 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015193 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4073 % Double Excitation Contribution : 3.5927 % ||T1||/||T2|| : 5.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692968 | | 3 2 | 1 1 | 3 | | 0.692968 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.058405 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.058405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196374 Printed all double excitations greater than 0.037909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3575 % Double Excitation Contribution : 2.6425 % ||T1||/||T2|| : 6.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695223 | | 3 2 | 2 1 | 4 | | -0.695223 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036017 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036017 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036017 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032512 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= 0.916853 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844372 22.976532 2 0.845923 23.018740 3 0.916855 24.948895 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.202583916626793 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9363 % Double Excitation Contribution : 3.0637 % ||T1||/||T2|| : 5.6250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693586 | | 3 2 | 1 1 | 3 | | 0.693586 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023561 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013286 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013286 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018870 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008596 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023561 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018870 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008596 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016753 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016380 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033618 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033618 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008489 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019636 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019636 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012280 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012386 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033618 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019636 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016753 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016380 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008489 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012280 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033618 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019636 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012386 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034285 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018961 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034285 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016826 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013080 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027525 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008621 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018961 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034285 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034285 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016826 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009028 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016826 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013080 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013080 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016826 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013080 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027525 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008621 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009028 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027525 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027525 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008621 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008621 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024709 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017557 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007181 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024709 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013422 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017557 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024709 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007024 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022227 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007139 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007737 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007545 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015193 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017557 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024709 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007011 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013422 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017557 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009870 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022227 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015193 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007024 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007011 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022227 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022227 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009870 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007139 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007737 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007545 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015193 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015193 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196913 Printed all double excitations greater than 0.007001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4073 % Double Excitation Contribution : 3.5927 % ||T1||/||T2|| : 5.1802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692968 | | 3 2 | 1 1 | 3 | | 0.692968 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.058405 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.058405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196374 Printed all double excitations greater than 0.037909 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.9489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3575 % Double Excitation Contribution : 2.6425 % ||T1||/||T2|| : 6.0698 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695223 | | 3 2 | 2 1 | 4 | | -0.695223 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | 0.036017 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | -0.036017 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | 0.036017 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | 0.036017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.197340 Printed all double excitations greater than 0.032512 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= 0.845923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844427 22.978030 2 0.845995 23.020700 Converged root to diff. -0.000072 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.273443757748851 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9404 % Double Excitation Contribution : 3.0596 % ||T1||/||T2|| : 5.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693601 | | 3 2 | 1 1 | 3 | | 0.693601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023549 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013268 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013268 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018862 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008593 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023549 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018862 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008593 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016749 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016369 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033603 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033603 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008482 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019626 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019626 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012269 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012381 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033603 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019626 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016749 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016369 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008482 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012269 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033603 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019626 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012381 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034255 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018900 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034255 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016810 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013078 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027516 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008622 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018900 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034255 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034255 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016810 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009020 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016810 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013078 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013078 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016810 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013078 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027516 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008622 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009020 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027516 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027516 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008622 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008622 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024690 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017548 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007177 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024690 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013411 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017548 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024690 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007008 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022216 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007124 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007732 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007543 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015183 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017548 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024690 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007003 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013411 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017548 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009863 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022216 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015183 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007008 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007003 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022216 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022216 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009863 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007124 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007732 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007543 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015183 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015183 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.006997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4350 % Double Excitation Contribution : 3.5650 % ||T1||/||T2|| : 5.2010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693054 | | 3 2 | 1 1 | 3 | | 0.693054 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.057665 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | 0.057665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.196403 Printed all double excitations greater than 0.037762 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.844427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.844428 22.978059 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.275010780794048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9404 % Double Excitation Contribution : 3.0596 % ||T1||/||T2|| : 5.6289 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.693601 | | 3 2 | 1 1 | 3 | | 0.693601 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.023549 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.013268 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.013268 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.018862 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.008593 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.023549 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | 0.018862 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | 0.008593 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.016749 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.016369 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.033603 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.033603 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.008482 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.019626 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.019626 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.012269 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.012381 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.033603 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | -0.019626 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.016749 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.016369 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | -0.008482 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | -0.012269 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.033603 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | -0.019626 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.012381 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.034255 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018900 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.034255 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.016810 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | -0.013078 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.027516 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.008622 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018900 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.034255 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.034255 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.016810 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.009020 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.016810 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | -0.013078 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | 0.013078 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.016810 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.013078 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.027516 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.008622 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.009020 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.027516 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.027516 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.008622 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.008622 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.024690 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | 0.017548 | | 4 1 1 1 | 1 6 1 2 | 1 14 | 330 | -0.007177 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.024690 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.013411 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | -0.017548 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.024690 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | -0.007008 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022216 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007124 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.007732 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | 0.007543 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.015183 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | -0.017548 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.024690 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.007003 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.013411 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.017548 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.009863 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022216 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.015183 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007008 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | -0.007003 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022216 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022216 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.009863 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007124 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.007732 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | -0.007543 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.015183 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.015183 | | 2 3 3 3 | 1 3 1 1 | 6 22 | 399 | 0.007177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.006997 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 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= 0.880846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8095149354 22.0280219317 2 0.8453952276 23.0043743470 3 0.8789394121 23.9171580399 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.309924017892740 @@ 4 2 -459.274043725741251 @@ 4 3 -459.240499541223244 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3105 % Double Excitation Contribution (+/-): 0.1004 % / 0.5891 % ||T1||/||T2|| : 12.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701449 | | 3 2 | 1 1 | 3 | | 0.701449 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7050 % Double Excitation Contribution (+/-): 0.1522 % / 1.1428 % ||T1||/||T2|| : 8.7304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700371 | | 3 2 | 1 1 | 3 | | -0.700371 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031122 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.040229 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.040229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4537 % Double Excitation Contribution (+/-): 0.0725 % / 0.4738 % ||T1||/||T2|| : 13.4924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.699118 | | 3 2 | 2 1 | 4 | | 0.699118 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018630 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014783 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= 0.878939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809516 22.028052 2 0.845396 23.004400 3 0.878941 23.917191 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.240498312786542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3105 % Double Excitation Contribution (+/-): 0.1004 % / 0.5891 % ||T1||/||T2|| : 12.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701449 | | 3 2 | 1 1 | 3 | | 0.701449 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7050 % Double Excitation Contribution (+/-): 0.1522 % / 1.1428 % ||T1||/||T2|| : 8.7304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700371 | | 3 2 | 1 1 | 3 | | -0.700371 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031122 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.040229 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.040229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022760 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4537 % Double Excitation Contribution (+/-): 0.0725 % / 0.4738 % ||T1||/||T2|| : 13.4924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.699118 | | 3 2 | 2 1 | 4 | | 0.699118 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.018630 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.018630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014783 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= 0.845396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809535 22.028574 2 0.845431 23.005337 Converged root to diff. -0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.274008345606660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3105 % Double Excitation Contribution (+/-): 0.1004 % / 0.5891 % ||T1||/||T2|| : 12.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701449 | | 3 2 | 1 1 | 3 | | 0.701449 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016607 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7142 % Double Excitation Contribution (+/-): 0.1508 % / 1.1349 % ||T1||/||T2|| : 8.7621 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700400 | | 3 2 | 1 1 | 3 | | -0.700400 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.030589 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.039965 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | -0.039965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022678 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.809535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.809555 22.029121 Converged root to diff. -0.000020 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.309883628516559 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3105 % Double Excitation Contribution (+/-): 0.1004 % / 0.5891 % ||T1||/||T2|| : 12.0012 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701449 | | 3 2 | 1 1 | 3 | | 0.701449 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.017948 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | 0.017948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199309 Printed all double excitations greater than 0.016607 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.9574667603 Total MP2 energy: -460.1020321691 Total CC2 energy: -460.1023372695 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5870294 | 15.97388 | 128838.060 | 97.29 | | ^1A1 | 2 | 0.8128524 | 22.11884 | 178400.488 | 97.90 | | ^1A1 | 3 | 0.8538111 | 23.23338 | 187389.873 | 98.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5515390 | 15.00814 | 121048.816 | 99.28 | | ^3A1 | 2 | 0.7108515 | 19.34325 | 156013.866 | 99.53 | | ^3A1 | 3 | 0.7637599 | 20.78296 | 167625.911 | 99.77 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4018377 | 10.93456 | 88193.186 | 97.89 | | ^1B1 | 2 | 0.6148126 | 16.72990 | 134935.772 | 98.38 | | ^1B1 | 3 | 0.8456326 | 23.01083 | 185594.912 | 97.94 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3837698 | 10.44291 | 84227.743 | 99.36 | | ^3B1 | 2 | 0.5670514 | 15.43025 | 124453.386 | 99.59 | | ^3B1 | 3 | 0.8174712 | 22.24452 | 179414.193 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4018377 | 10.93456 | 88193.186 | 97.89 | | ^1B2 | 2 | 0.6148126 | 16.72990 | 134935.772 | 98.38 | | ^1B2 | 3 | 0.8456326 | 23.01083 | 185594.912 | 97.94 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3837698 | 10.44291 | 84227.743 | 99.36 | | ^3B2 | 2 | 0.5670514 | 15.43025 | 124453.386 | 99.59 | | ^3B2 | 3 | 0.8174712 | 22.24452 | 179414.193 | 99.47 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8531050 | 23.21417 | 187234.911 | 98.58 | | ^1A2 | 2 | 0.8538111 | 23.23338 | 187389.869 | 98.57 | | ^1A2 | 3 | 0.9243841 | 25.15377 | 202878.858 | 98.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8156559 | 22.19513 | 179015.783 | 99.63 | | ^3A2 | 2 | 0.8558051 | 23.28764 | 187827.509 | 99.58 | | ^3A2 | 3 | 0.8843278 | 24.06378 | 194087.508 | 99.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5153078692 2 ^1A1 -459.2894848292 3 ^1A1 -459.2485261791 1 ^3A1 -459.5507982747 2 ^3A1 -459.3914857867 3 ^3A1 -459.3385774127 1 ^1B1 -459.7004995428 2 ^1B1 -459.4875246488 3 ^1B1 -459.2567046195 1 ^3B1 -459.7185674301 2 ^3B1 -459.5352859146 3 ^3B1 -459.2848660483 1 ^1B2 -459.7004995428 2 ^1B2 -459.4875246488 3 ^1B2 -459.2567046195 1 ^3B2 -459.7185674301 2 ^3B2 -459.5352859146 3 ^3B2 -459.2848660483 1 ^1A2 -459.2492322349 2 ^1A2 -459.2485261946 3 ^1A2 -459.1779531702 1 ^3A2 -459.2866813411 2 ^3A2 -459.2465321608 3 ^3A2 -459.2180095077 Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1023372695 Total CCSD energy: -460.1173582177 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5797635 | 15.77617 | 127243.387 | 95.71 | | ^1A1 | 2 | 0.8035019 | 21.86440 | 176348.282 | 95.93 | | ^1A1 | 3 | 0.8483614 | 23.08509 | 186193.797 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5458314 | 14.85283 | 119796.150 | 98.93 | | ^3A1 | 2 | 0.7054602 | 19.19655 | 154830.605 | 99.21 | | ^3A1 | 3 | 0.7622825 | 20.74276 | 167301.679 | 99.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3988919 | 10.85440 | 87546.644 | 97.01 | | ^1B1 | 2 | 0.6107271 | 16.61873 | 134039.101 | 97.29 | | ^1B1 | 3 | 0.8360631 | 22.75043 | 183494.635 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3814443 | 10.37963 | 83717.344 | 99.16 | | ^3B1 | 2 | 0.5644556 | 15.35962 | 123883.686 | 99.39 | | ^3B1 | 3 | 0.8098890 | 22.03820 | 177750.092 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3988919 | 10.85440 | 87546.644 | 97.01 | | ^1B2 | 2 | 0.6107271 | 16.61873 | 134039.101 | 97.29 | | ^1B2 | 3 | 0.8360631 | 22.75043 | 183494.635 | 95.97 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3814443 | 10.37963 | 83717.344 | 99.16 | | ^3B2 | 2 | 0.5644556 | 15.35962 | 123883.686 | 99.39 | | ^3B2 | 3 | 0.8098890 | 22.03820 | 177750.092 | 99.03 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8464773 | 23.03382 | 185780.301 | 97.11 | | ^1A2 | 2 | 0.8483610 | 23.08508 | 186193.715 | 97.04 | | ^1A2 | 3 | 0.9189196 | 25.00507 | 201679.543 | 97.46 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8116878 | 22.08715 | 178144.877 | 99.36 | | ^3A2 | 2 | 0.8477000 | 23.06709 | 186048.638 | 99.07 | | ^3A2 | 3 | 0.8808457 | 23.96903 | 193323.294 | 99.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5375946818 2 ^1A1 -459.3138563168 3 ^1A1 -459.2689968500 1 ^3A1 -459.5715267919 2 ^3A1 -459.4118980671 3 ^3A1 -459.3550756731 1 ^1B1 -459.7184663522 2 ^1B1 -459.5066311326 3 ^1B1 -459.2812951381 1 ^3B1 -459.7359139278 2 ^3B1 -459.5529026064 3 ^3B1 -459.3074692001 1 ^1B2 -459.7184663522 2 ^1B2 -459.5066311326 3 ^1B2 -459.2812951381 1 ^3B2 -459.7359139278 2 ^3B2 -459.5529026064 3 ^3B2 -459.3074692001 1 ^1A2 -459.2708808759 2 ^1A2 -459.2689972230 3 ^1A2 -459.1984385980 1 ^3A2 -459.3056704255 2 ^3A2 -459.2696582418 3 ^3A2 -459.2365124699 Total SCF energy: -459.9574667603 Total RSTAR energy: -460.1173582177 Total CC3 energy: -460.1194389533 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.5784504 | 15.74044 | 126955.195 | 95.20 | | ^1A1 | 2 | 0.8018662 | 21.81989 | 175989.293 | 95.57 | | ^1A1 | 3 | 0.8459947 | 23.02069 | 185674.370 | 96.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5449342 | 14.82841 | 119599.226 | 98.82 | | ^3A1 | 2 | 0.7044261 | 19.16841 | 154603.666 | 99.15 | | ^3A1 | 3 | 0.7607197 | 20.70024 | 166958.681 | 99.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3977422 | 10.82312 | 87294.322 | 96.73 | | ^1B1 | 2 | 0.6087745 | 16.56560 | 133610.557 | 97.13 | | ^1B1 | 3 | 0.8345260 | 22.70861 | 183157.288 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.3804781 | 10.35334 | 83505.295 | 99.09 | | ^3B1 | 2 | 0.5629393 | 15.31836 | 123550.889 | 99.35 | | ^3B1 | 3 | 0.8085663 | 22.00221 | 177459.787 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3977422 | 10.82312 | 87294.322 | 96.73 | | ^1B2 | 2 | 0.6087745 | 16.56560 | 133610.557 | 97.13 | | ^1B2 | 3 | 0.8345260 | 22.70861 | 183157.288 | 95.55 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.3804781 | 10.35334 | 83505.295 | 99.09 | | ^3B2 | 2 | 0.5629393 | 15.31836 | 123550.889 | 99.35 | | ^3B2 | 3 | 0.8085663 | 22.00221 | 177459.787 | 98.91 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8444282 | 22.97806 | 185330.560 | 96.94 | | ^1A2 | 2 | 0.8459952 | 23.02070 | 185674.482 | 96.44 | | ^1A2 | 3 | 0.9168550 | 24.94889 | 201226.419 | 97.36 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8095553 | 22.02912 | 177676.855 | 99.31 | | ^3A2 | 2 | 0.8454306 | 23.00534 | 185550.569 | 98.71 | | ^3A2 | 3 | 0.8789406 | 23.91719 | 192905.171 | 99.45 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.5409885192 2 ^1A1 -459.3175727279 3 ^1A1 -459.2734442702 1 ^3A1 -459.5745047789 2 ^3A1 -459.4150128115 3 ^3A1 -459.3587192222 1 ^1B1 -459.7216967551 2 ^1B1 -459.5106644563 3 ^1B1 -459.2849129365 1 ^3B1 -459.7389608282 2 ^3B1 -459.5564996758 3 ^3B1 -459.3108726627 1 ^1B2 -459.7216967551 2 ^1B2 -459.5106644563 3 ^1B2 -459.2849129365 1 ^3B2 -459.7389608282 2 ^3B2 -459.5564996758 3 ^3B2 -459.3108726627 1 ^1A2 -459.2750107808 2 ^1A2 -459.2734437577 3 ^1A2 -459.2025839166 1 ^3A2 -459.3098836285 2 ^3A2 -459.2740083456 3 ^3A2 -459.2404983128 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 118.840 49.765 Date and time (Linux) : Thu Jan 16 08:26:18 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 59 seconds Total wall time used in DALTON: 49.89 seconds Date and time (Linux) : Thu Jan 16 08:26:18 2020 Host name : nazare094.cluster