************************************************************************ *************** 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 08:19:27 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 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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 2.800 ******************************************************************* *********** 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 0.07843720 Isotope 1 1 : 0.00000000 0.00000000 -2.72156280 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 -2.7215627969 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0784372031 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.150621 0.000000 1.000000 0.000000 IC 2.150621 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 234992.18 MHz ( 7.838495 cm-1) @ Nuclear repulsion energy : 6.071428571429 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 -1.38813034 -3.52827518 -11.76905917 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: 0.06 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 -104.884288 -10.685276 -8.072520 -2.445829 -0.685549 -0.301842 -0.222224 -0.158249 -0.020371 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 08:19:27 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 -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 -460.008152154 1.01D+00 -4.60D+02 5 2 2 0 Virial theorem: -V/T = 2.003797 @ MULPOP H 0.06; Cl -0.06; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -460.065771017 2.08D-01 -5.76D-02 5 2 2 0 Virial theorem: -V/T = 2.000109 @ MULPOP H 0.15; Cl -0.15; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -460.069875531 5.87D-02 -4.10D-03 5 2 2 0 Virial theorem: -V/T = 2.000836 @ MULPOP H 0.18; Cl -0.18; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -460.070306954 1.49D-02 -4.31D-04 5 2 2 0 Virial theorem: -V/T = 2.000628 @ MULPOP H 0.20; Cl -0.20; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -460.070348562 2.93D-03 -4.16D-05 5 2 2 0 Virial theorem: -V/T = 2.000651 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 6 -460.070350011 6.89D-04 -1.45D-06 5 2 2 0 Virial theorem: -V/T = 2.000655 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 7 -460.070350062 6.93D-05 -5.09D-08 5 2 2 0 Virial theorem: -V/T = 2.000657 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 8 -460.070350063 1.02D-05 -6.60D-10 5 2 2 0 Virial theorem: -V/T = 2.000657 @ MULPOP H 0.21; Cl -0.21; ----------------------------------------------------------------------------- @ 9 -460.070350063 9.76D-07 -1.21D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -460.070350062543 9.76D-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 -104.85541632 -10.57369917 -8.04210206 -1.08307698 -0.57805513 0.09222506 0.51581971 0.72131630 0.84043951 0.98464993 1.19374136 2.15810511 3.18757071 2 B1 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996 3 B2 -8.03885445 -0.46725152 0.75201654 0.90412873 1.60090996 4 A2 0.98464993 E(LUMO) : 0.09222506 au (symmetry 1) - E(HOMO) : -0.46725152 au (symmetry 2) ------------------------------------------ gap : 0.55947658 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: -460.070350062543 @ Nuclear repulsion: 6.071428571429 @ Electronic energy: -466.141778633971 @ Final gradient norm: 0.000000975550 Date and time (Linux) : Thu Jan 16 08:19:28 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 0.0006 -0.2125 -0.6067 -0.4643 1.8791 2 H :s 0.0000 0.0006 -0.0006 0.0852 0.1484 -0.9499 -2.1108 3 H :pz -0.0000 -0.0002 0.0003 -0.0208 -0.0351 0.0050 0.0123 4 Cl :s -1.0000 -0.0000 -0.0000 0.0005 -0.0016 -0.0119 0.0060 5 Cl :s -0.0001 1.0013 -0.0045 0.0061 -0.0040 -0.0664 0.0319 6 Cl :s -0.0008 0.0085 0.0025 -0.9416 0.2300 0.1448 0.0373 7 Cl :s -0.0002 0.0014 -0.0007 0.0020 0.0989 0.6033 0.1275 8 Cl :pz 0.0000 -0.0051 -1.0001 -0.0030 -0.0064 0.0081 -0.0116 9 Cl :pz -0.0000 -0.0011 -0.0000 0.0525 0.7468 -0.5111 0.1170 10 Cl :pz 0.0000 0.0011 0.0011 -0.0143 -0.0595 -0.4906 0.0399 11 Cl :dxx 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768 12 Cl :dyy 0.0003 -0.0028 -0.0004 0.0017 0.0102 -0.0006 -0.0768 13 Cl :dzz 0.0003 -0.0026 -0.0002 -0.0079 -0.0366 -0.0428 0.2148 Orbital 8 9 10 11 12 13 1 H :s -0.0334 0.4238 -0.0000 1.2343 0.7087 0.1807 2 H :s 0.1036 -1.3944 0.0000 -0.6425 0.2734 -0.3842 3 H :pz 0.1183 -0.1965 0.0000 -0.2362 1.2744 0.1807 4 Cl :s -0.1083 -0.1597 0.0000 0.0618 0.0529 0.0050 5 Cl :s -0.6950 -1.0358 0.0000 0.4014 0.3139 0.6575 6 Cl :s -1.6968 -2.3820 0.0000 0.9100 0.3779 3.7346 7 Cl :s 2.4125 3.9101 -0.0000 -1.4066 -1.4432 0.2252 8 Cl :pz -0.1404 0.1252 -0.0000 -0.0929 0.0403 0.0245 9 Cl :pz -1.3401 1.1004 -0.0000 -0.7364 0.5626 0.1984 10 Cl :pz 1.5826 -1.7166 0.0000 1.0699 0.3050 -0.2566 11 Cl :dxx -0.1553 -0.1135 -0.5000 0.3063 0.2938 -1.0347 12 Cl :dyy -0.1553 -0.1135 0.5000 0.3063 0.2938 -1.0347 13 Cl :dzz -0.1407 -0.3152 0.0000 -0.3942 -0.3759 -1.0833 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px 0.0000 -0.0179 0.0393 -0.3072 0.9885 2 Cl :px -0.9999 0.0009 -0.1909 -0.0155 0.0244 3 Cl :px 0.0029 -0.9706 -1.8107 -0.0993 0.1220 4 Cl :px -0.0009 -0.0305 2.0532 0.1857 -0.3134 5 Cl :dxz 0.0002 0.0123 -0.0335 0.8987 0.4747 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py 0.0000 -0.0179 0.0393 -0.3072 0.9885 2 Cl :py -0.9999 0.0009 -0.1909 -0.0155 0.0244 3 Cl :py 0.0029 -0.9706 -1.8107 -0.0993 0.1220 4 Cl :py -0.0009 -0.0305 2.0532 0.1857 -0.3134 5 Cl :dyz 0.0002 0.0123 -0.0335 0.8987 0.4747 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 08:19:28 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster MP2 energy : -460.2287515107340710 Iter. 1: Coupled cluster CC2 energy : -460.2287452476189742 Iter. 2: Coupled cluster CC2 energy : -460.2293407744481897 Iter. 3: Coupled cluster CC2 energy : -460.2293919711019043 Iter. 4: Coupled cluster CC2 energy : -460.2293881342770305 Iter. 5: Coupled cluster CC2 energy : -460.2293882453634524 Iter. 6: Coupled cluster CC2 energy : -460.2293884923105907 Iter. 7: Coupled cluster CC2 energy : -460.2293884747563766 Iter. 8: Coupled cluster CC2 energy : -460.2293884657081549 CC2 energy converged to within 0.10D-07 is -460.229388465708 Final 2-norm of the CC vector function: 6.44746924D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0703500625 Total MP2 energy: -460.2287515107 Total CC2 energy: -460.2293884657 +--------------------------------------------+ ! 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: 2705 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4277759172 11.6403748392 2 0.7705277236 20.9671259324 3 0.8045319944 21.8924292097 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.801612548489629 @@ 1 2 -459.458860742068680 @@ 1 3 -459.424856471274154 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6719 % Double Excitation Contribution : 2.3281 % ||T1||/||T2|| : 6.4772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.976843 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.034551 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.037108 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.059075 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.039637 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.036714 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.036714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.197658 Printed all double excitations greater than 0.030516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0335 % Double Excitation Contribution : 8.9665 % ||T1||/||T2|| : 3.1863 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.922362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.113167 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.090342 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.083562 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.060470 | | 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067362 | | 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067362 | | 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067362 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.060470 | | 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.190823 Printed all double excitations greater than 0.059888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9188 % Double Excitation Contribution : 3.0812 % ||T1||/||T2|| : 5.6085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.945795 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.037890 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.091437 | | 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | -0.038161 | | 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.049994 | | 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.036298 | | 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.036298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.196895 Printed all double excitations greater than 0.035107 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 33 Start vector guessed from diagonal ... selected element no. 34 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2776599773 7.5555123228 2 0.6944087906 18.8958243986 3 0.7048841416 19.1808732001 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.951728488378535 @@ 1 2 -459.534979675150737 @@ 1 3 -459.524504324125417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5946 % Double Excitation Contribution (+/-): 0.1064 % / 0.2990 % ||T1||/||T2|| : 15.6733 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.970219 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.017138 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.018252 | | 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | -0.013374 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016149 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199594 Printed all double excitations greater than 0.012735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3434 % Double Excitation Contribution (+/-): 0.0804 % / 0.5762 % ||T1||/||T2|| : 12.3000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.606012 | | 1 1 | 2 5 | 34 | | 0.698350 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017950 | | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.016975 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.017101 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.017101 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.017101 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.017101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9256 Printed all single excitations greater than 0.199342 Printed all double excitations greater than 0.016207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0826 % Double Excitation Contribution (+/-): 0.1448 % / 0.7726 % ||T1||/||T2|| : 10.3924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | -0.624498 | | 1 1 | 2 5 | 34 | | 0.645932 | | 2 2 | 1 2 | 44 | | 0.202266 | | 3 3 | 1 2 | 50 | | 0.202266 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.023801 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.032561 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.019514 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.019514 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.019857 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.019857 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.019857 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.019857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.199080 Printed all double excitations greater than 0.019156 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375596128 6.4643258978 2 0.6462471228 17.5852787531 3 0.8211639471 22.3450076649 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.991828852866320 @@ 2 2 -459.583141342906345 @@ 2 3 -459.408224518571615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7634 % Double Excitation Contribution : 3.2366 % ||T1||/||T2|| : 5.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.974554 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.104300 | | 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.038313 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.040433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9322 % Double Excitation Contribution : 4.0678 % ||T1||/||T2|| : 4.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.969085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.054307 | | 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.042307 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.112836 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.057968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8317 % Double Excitation Contribution : 2.1683 % ||T1||/||T2|| : 6.7171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.984077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.037319 | | 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.033796 | | 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | 0.034025 | | 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.029713 | | 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036340 | | 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030491 | | 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | -0.034025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029450 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 Start vector guessed from diagonal ... selected element no. 26 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2135194492 5.8101597672 2 0.6275827190 17.0773944910 3 0.7885281133 21.4569414506 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.015869016557019 @@ 2 2 -459.601805746679588 @@ 2 3 -459.440860352434584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.1673 % / 0.6446 % ||T1||/||T2|| : 11.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.982109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.043951 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7601 % Double Excitation Contribution (+/-): 0.3608 % / 0.8792 % ||T1||/||T2|| : 8.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.974974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.023058 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.044586 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.053236 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.027737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4118 % Double Excitation Contribution (+/-): 0.1399 % / 0.4482 % ||T1||/||T2|| : 13.0008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 2 | 26 | | 0.978349 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.022088 | | 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | 0.016218 | | 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | 0.016154 | | 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | -0.016154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015338 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2375596128 6.4643258978 2 0.6462471228 17.5852787531 3 0.8211639471 22.3450076649 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.991828852866320 @@ 3 2 -459.583141342906345 @@ 3 3 -459.408224518571615 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7634 % Double Excitation Contribution : 3.2366 % ||T1||/||T2|| : 5.4678 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.974554 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.040433 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.104300 | | 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.038313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5853 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9322 % Double Excitation Contribution : 4.0678 % ||T1||/||T2|| : 4.8563 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.969085 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.042307 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.054307 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.112836 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.057968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.195890 Printed all double excitations greater than 0.040338 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8317 % Double Excitation Contribution : 2.1683 % ||T1||/||T2|| : 6.7171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.984077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | -0.034025 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.037319 | | 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.033796 | | 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.029713 | | 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036340 | | 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030491 | | 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | -0.034025 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.197820 Printed all double excitations greater than 0.029450 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 27 Start vector guessed from diagonal ... selected element no. 28 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2135194492 5.8101597672 2 0.6275827190 17.0773944910 3 0.7885281133 21.4569414506 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.015869016557019 @@ 3 2 -459.601805746679588 @@ 3 3 -459.440860352434584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1881 % Double Excitation Contribution (+/-): 0.1673 % / 0.6446 % ||T1||/||T2|| : 11.0531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.982109 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.043951 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022762 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199186 Printed all double excitations greater than 0.018021 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.0774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7601 % Double Excitation Contribution (+/-): 0.3608 % / 0.8792 % ||T1||/||T2|| : 8.9247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.974974 | +-----------------------------------------------------------------------------+ | 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.023058 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.044586 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.053236 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.027737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.198756 Printed all double excitations greater than 0.022270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.4569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4118 % Double Excitation Contribution (+/-): 0.1399 % / 0.4482 % ||T1||/||T2|| : 13.0008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 2 | 28 | | 0.978349 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | -0.016154 | | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.022088 | | 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | 0.016218 | | 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | -0.016154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.199411 Printed all double excitations greater than 0.015338 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.866 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8523721191 23.1942252235 2 0.8534135640 23.2225643794 3 0.9425714578 25.6486740826 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.377016346580206 @@ 4 2 -459.375974901729364 @@ 4 3 -459.286817007943569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1942 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5019 % Double Excitation Contribution : 1.4981 % ||T1||/||T2|| : 8.1088 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.701238 | | 3 2 | 1 2 | 9 | | 0.701238 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030647 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.030647 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.030647 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198496 Printed all double excitations greater than 0.024479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4482 % Double Excitation Contribution : 1.5518 % ||T1||/||T2|| : 7.9649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.701161 | | 3 2 | 1 2 | 9 | | 0.701161 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.030648 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030648 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.027946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198442 Printed all double excitations greater than 0.024915 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3024 % Double Excitation Contribution : 1.6976 % ||T1||/||T2|| : 7.6097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | -0.699973 | | 3 2 | 2 2 | 10 | | 0.699973 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | 0.032257 | | 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | -0.032257 | | 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | 0.032257 | | 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | 0.032257 | | 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.027989 | | 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.027989 | | 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.027989 | | 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.027989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026058 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8141095480 22.1530476985 2 0.8554093536 23.2768725772 3 0.9041917271 24.6043084867 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.415278917749731 @@ 4 2 -459.373979112123550 @@ 4 3 -459.325196738567286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.1530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6208 % Double Excitation Contribution (+/-): 0.0922 % / 0.2870 % ||T1||/||T2|| : 16.2081 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703955 | | 3 2 | 1 2 | 9 | | 0.703955 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.014254 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.014254 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9957 Printed all single excitations greater than 0.199620 Printed all double excitations greater than 0.012316 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.2769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5470 % Double Excitation Contribution (+/-): 0.0868 % / 0.3662 % ||T1||/||T2|| : 14.8240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.704972 | | 3 2 | 1 2 | 9 | | -0.704972 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.014082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.199546 Printed all double excitations greater than 0.013461 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5954 % Double Excitation Contribution (+/-): 0.0908 % / 0.3137 % ||T1||/||T2|| : 15.6899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 2 | 16 | | 0.700762 | | 3 2 | 2 2 | 10 | | 0.700762 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.015335 | | 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.015335 | | 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.013637 | | 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.013637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012721 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2293884657081549 Iter. 1: Coupled cluster CCSD energy : -460.2415282839568818 Iter. 2: Coupled cluster CCSD energy : -460.2450917391088296 Iter. 3: Coupled cluster CCSD energy : -460.2452935548872119 Iter. 4: Coupled cluster CCSD energy : -460.2453033834544840 Iter. 5: Coupled cluster CCSD energy : -460.2452919673329461 Iter. 6: Coupled cluster CCSD energy : -460.2452925554103444 Iter. 7: Coupled cluster CCSD energy : -460.2452925283208174 Iter. 8: Coupled cluster CCSD energy : -460.2452924504811449 Iter. 9: Coupled cluster CCSD energy : -460.2452924586743848 CCSD energy converged to within 0.10D-07 is -460.245292458674 Final 2-norm of the CC vector function: 6.56611535D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2293884657 Total CCSD energy: -460.2452924587 +--------------------------------------------+ ! 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: 2705 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 0.4251841293 11.5698487020 2 0.6785504627 18.4642973464 3 0.7928826312 21.5754339100 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.820108329386528 @@ 1 2 -459.566741995972791 @@ 1 3 -459.452409827509655 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9315 % Double Excitation Contribution : 4.0685 % ||T1||/||T2|| : 4.8558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.966379 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.043044 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.043973 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.103235 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.053963 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.041169 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.041169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.195889 Printed all double excitations greater than 0.040341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.2395 % Double Excitation Contribution : 35.7605 % ||T1||/||T2|| : 1.3403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.764679 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.131265 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.230004 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.172236 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.256353 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.256353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9033 Printed all single excitations greater than 0.160299 Printed all double excitations greater than 0.119600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.5754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7300 % Double Excitation Contribution : 21.2700 % ||T1||/||T2|| : 1.9239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.846653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.135180 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.215375 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.209451 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.209465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.177460 Printed all double excitations greater than 0.092239 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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 0.2779875603 7.5644263085 2 0.6698597822 18.2278119015 3 0.6987656859 19.0143815517 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.967304898390125 @@ 1 2 -459.575432676427624 @@ 1 3 -459.546526772778293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4257 % Double Excitation Contribution (+/-): 0.1091 % / 0.4652 % ||T1||/||T2|| : 13.1578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020808 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.023720 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019478 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015156 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9351 % Double Excitation Contribution (+/-): 0.1002 % / 2.9648 % ||T1||/||T2|| : 5.6238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.883463 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.059762 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.039679 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.037690 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.037690 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.041820 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.047943 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.047943 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.041820 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.047943 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.047943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8951 Printed all single excitations greater than 0.196911 Printed all double excitations greater than 0.035014 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0589 % Double Excitation Contribution (+/-): 0.1398 % / 0.8013 % ||T1||/||T2|| : 10.2594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.955141 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.023666 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.038949 | | 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.019674 | | 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.019674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.199057 Printed all double excitations greater than 0.019402 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2305719905 6.2741830208 2 0.6381235258 17.3642244344 3 0.7440644096 20.2470225267 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.014720468202825 @@ 2 2 -459.607168932856951 @@ 2 3 -459.501228049068914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5319 % Double Excitation Contribution : 6.4681 % ||T1||/||T2|| : 3.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.957068 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.174455 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.055674 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.067487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193424 Printed all double excitations greater than 0.050865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5744 % Double Excitation Contribution : 7.4256 % ||T1||/||T2|| : 3.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.948803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.059103 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.072398 | | 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056942 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.161857 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.076151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3265 % Double Excitation Contribution : 91.6735 % ||T1||/||T2|| : 0.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.172583 | | 1 2 | 2 2 | 25 | | -0.104639 | | 1 2 | 3 2 | 26 | | -0.148194 | | 1 2 | 6 2 | 29 | | 0.125454 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.894654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.057711 Printed all double excitations greater than 0.191493 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.2099194462 5.7121987050 2 0.6218270422 16.9207745574 3 0.6916536207 18.8208524136 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.035373012427158 @@ 2 2 -459.623465416475995 @@ 2 3 -459.553638837953429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6037 % Double Excitation Contribution (+/-): 0.1360 % / 1.2603 % ||T1||/||T2|| : 8.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.978452 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.073836 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027294 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9090 % Double Excitation Contribution (+/-): 0.3452 % / 1.7458 % ||T1||/||T2|| : 6.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.968360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.038035 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.043622 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.084005 | | 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.033866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0830 % Double Excitation Contribution (+/-): 1.6483 % / 77.2687 % ||T1||/||T2|| : 0.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.234355 | | 1 2 | 2 2 | 25 | | -0.173435 | | 1 2 | 3 2 | 26 | | -0.220555 | | 1 2 | 6 2 | 29 | | 0.247405 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.823188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.091832 Printed all double excitations greater than 0.177671 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.2305719905 6.2741830208 2 0.6381235258 17.3642244344 3 0.7440644096 20.2470225267 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.014720468202825 @@ 3 2 -459.607168932856951 @@ 3 3 -459.501228049068914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5319 % Double Excitation Contribution : 6.4681 % ||T1||/||T2|| : 3.8027 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.957068 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.067487 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.174455 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.193424 Printed all double excitations greater than 0.050865 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5744 % Double Excitation Contribution : 7.4256 % ||T1||/||T2|| : 3.5308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.948803 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.059103 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.072398 | | 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056942 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.161857 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.076151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.192431 Printed all double excitations greater than 0.054500 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.2470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3265 % Double Excitation Contribution : 91.6735 % ||T1||/||T2|| : 0.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.172583 | | 1 3 | 2 2 | 27 | | -0.104639 | | 1 3 | 3 2 | 28 | | -0.148194 | | 1 3 | 6 2 | 31 | | 0.125454 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.894654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.057711 Printed all double excitations greater than 0.191493 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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 0.2099194462 5.7121987050 2 0.6218270422 16.9207745574 3 0.6916536207 18.8208524136 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.035373012427158 @@ 3 2 -459.623465416475995 @@ 3 3 -459.553638837953429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6037 % Double Excitation Contribution (+/-): 0.1360 % / 1.2603 % ||T1||/||T2|| : 8.4033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.978452 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.073836 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027294 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023633 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9090 % Double Excitation Contribution (+/-): 0.3452 % / 1.7458 % ||T1||/||T2|| : 6.8428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.968360 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.038035 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.043622 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.084005 | | 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.033866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.197898 Printed all double excitations greater than 0.028920 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 21.0830 % Double Excitation Contribution (+/-): 1.6483 % / 77.2687 % ||T1||/||T2|| : 0.5169 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.234355 | | 1 3 | 2 2 | 27 | | -0.173435 | | 1 3 | 3 2 | 28 | | -0.220555 | | 1 3 | 6 2 | 31 | | 0.247405 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.823188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9341 Printed all single excitations greater than 0.091832 Printed all double excitations greater than 0.177671 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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 0.7330527735 19.9473806648 2 0.8443976634 22.9772292435 3 0.8481770912 23.0800727076 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.512239685214411 @@ 4 2 -459.400894795321904 @@ 4 3 -459.397115367444144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.9474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2364 % Double Excitation Contribution : 98.7636 % ||T1||/||T2|| : 0.1119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.067234 | | 2 3 | 2 2 | 16 | | -0.040632 | | 3 2 | 1 2 | 9 | | -0.067234 | | 3 2 | 2 2 | 10 | | -0.040632 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.933842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9404 Printed all single excitations greater than 0.022239 Printed all double excitations greater than 0.198760 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8761 % Double Excitation Contribution : 3.1239 % ||T1||/||T2|| : 5.5688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.695766 | | 3 2 | 1 2 | 9 | | 0.695766 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.038640 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.038640 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.038640 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038640 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.196851 Printed all double excitations greater than 0.035349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6613 % Double Excitation Contribution : 3.3387 % ||T1||/||T2|| : 5.3807 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694472 | | 3 2 | 1 2 | 9 | | 0.694472 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.036966 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.036966 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.071299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.196633 Printed all double excitations greater than 0.036544 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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 0.6780424522 18.4504736786 2 0.8090672766 22.0158405165 3 0.8472765789 23.0555685193 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.567250006434051 @@ 4 2 -459.436225182028124 @@ 4 3 -459.398015879821799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.4505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5916 % Double Excitation Contribution (+/-): 0.3484 % / 97.0600 % ||T1||/||T2|| : 0.1631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.094683 | | 2 3 | 2 2 | 16 | | -0.062999 | | 3 2 | 1 2 | 9 | | 0.094683 | | 3 2 | 2 2 | 10 | | 0.062999 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.925813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9397 Printed all single excitations greater than 0.032197 Printed all double excitations greater than 0.197391 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3117 % Double Excitation Contribution (+/-): 0.1001 % / 0.5882 % ||T1||/||T2|| : 12.0119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703279 | | 3 2 | 1 2 | 9 | | 0.703279 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018514 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.199311 Printed all double excitations greater than 0.016593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0465 % Double Excitation Contribution (+/-): 0.1363 % / 0.8172 % ||T1||/||T2|| : 10.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703144 | | 3 2 | 1 2 | 9 | | -0.703144 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.025472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199044 Printed all double excitations greater than 0.019529 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 52 Number of t2 amplitudes : 2653 Total number of amplitudes in ccsd : 2705 Iter. 1: Coupled cluster RSTAR energy : -460.2452924586743848 Iter. 1: Coupled cluster CC3 energy : -460.2479601657442458 Iter. 2: Coupled cluster CC3 energy : -460.2481752753994328 Iter. 3: Coupled cluster CC3 energy : -460.2482712473200195 Iter. 4: Coupled cluster CC3 energy : -460.2482748204492395 Iter. 5: Coupled cluster CC3 energy : -460.2482723670138398 Iter. 6: Coupled cluster CC3 energy : -460.2482717911627788 Iter. 7: Coupled cluster CC3 energy : -460.2482716460618803 Iter. 8: Coupled cluster CC3 energy : -460.2482716552875672 CC3 energy converged to within 0.10D-07 is -460.248271655288 Final 2-norm of the CC vector function: 6.68929610D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2452924587 Total CC3 energy: -460.2482716553 +--------------------------------------------+ ! 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: 2705 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= 0.792883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4217821643 11.4772765249 2 0.6365122780 17.3203801503 3 0.6366628601 17.3244776985 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.826489491014854 @@ 1 2 -459.611759377313149 @@ 1 3 -459.611608795183542 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3210 % Double Excitation Contribution : 4.6790 % ||T1||/||T2|| : 4.5136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963382 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049938 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046495 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.118168 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.195265 Printed all double excitations greater than 0.043262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.5291 % Double Excitation Contribution : 60.4709 % ||T1||/||T2|| : 0.8085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.593468 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.270029 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.163795 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.420036 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.419359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8968 Printed all single excitations greater than 0.125744 Printed all double excitations greater than 0.155526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.3245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6260 % Double Excitation Contribution : 99.3740 % ||T1||/||T2|| : 0.0794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.040016 | | 2 2 | 2 2 | 45 | | -0.038788 | | 3 3 | 1 2 | 50 | | 0.040172 | | 3 3 | 2 2 | 51 | | 0.038927 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.646756 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.647633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9187 Printed all single excitations greater than 0.015824 Printed all double excitations greater than 0.199373 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= 0.636663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422077 11.485303 2 0.640163 17.419723 3 0.643413 17.508164 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= 0.643413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422067 11.485024 2 0.640018 17.415784 3 0.643142 17.500796 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= 0.643142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422067 11.485035 2 0.640022 17.415891 3 0.643152 17.501056 Converged root to diff. -0.000010 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.605119664252982 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3596 % Double Excitation Contribution : 4.6404 % ||T1||/||T2|| : 4.5332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963577 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049415 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046348 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.117268 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056696 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043119 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043083 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2773 % Double Excitation Contribution : 58.7227 % ||T1||/||T2|| : 0.8384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.606884 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.269187 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.165920 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.408593 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.408591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8957 Printed all single excitations greater than 0.128495 Printed all double excitations greater than 0.153261 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6734 % Double Excitation Contribution : 99.3266 % ||T1||/||T2|| : 0.0823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 2 | 44 | | -0.042298 | | 2 2 | 2 2 | 45 | | -0.039569 | | 3 3 | 1 2 | 50 | | 0.042297 | | 3 3 | 2 2 | 51 | | 0.039568 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.645368 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.645366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9164 Printed all single excitations greater than 0.016413 Printed all double excitations greater than 0.199325 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= 0.640022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422072 11.485164 2 0.640090 17.417741 Converged root to diff. -0.000068 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.608181424945769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3600 % Double Excitation Contribution : 4.6400 % ||T1||/||T2|| : 4.5334 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963579 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.049409 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046347 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.117259 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056696 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043119 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043081 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.3065 % Double Excitation Contribution : 58.6935 % ||T1||/||T2|| : 0.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.607108 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.269100 | | 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | -0.165927 | | 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.408421 | | 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.408420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8956 Printed all single excitations greater than 0.128540 Printed all double excitations greater than 0.153223 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422437 11.495109 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.422437 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.422437 11.495097 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 -459.825834607637432 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4073 % Double Excitation Contribution : 4.5927 % ||T1||/||T2|| : 4.5578 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.963819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.048842 | | 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046178 | | 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.116088 | | 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056538 | | 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.042981 | | 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.042981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195353 Printed all double excitations greater than 0.042861 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5358 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= 0.698766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2778649484 7.5610898689 2 0.6660419752 18.1239240861 3 0.6975924239 18.9824554680 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -459.970406706904782 @@ 1 2 -459.582229680125351 @@ 1 3 -459.550679231412687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3799 % Double Excitation Contribution (+/-): 0.1144 % / 0.5057 % ||T1||/||T2|| : 12.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022972 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025149 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020171 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2790 % Double Excitation Contribution (+/-): 0.1184 % / 3.6026 % ||T1||/||T2|| : 5.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.883205 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069769 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.045325 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.041121 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.041121 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.043954 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.052805 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.052805 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.043954 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.052805 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.052805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8974 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9156 % Double Excitation Contribution (+/-): 0.1574 % / 0.9270 % ||T1||/||T2|| : 9.5506 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.953437 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026089 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020827 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= 0.697592 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277865 7.561096 2 0.666041 18.123909 3 0.697593 18.982459 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -459.550679096996532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3799 % Double Excitation Contribution (+/-): 0.1144 % / 0.5057 % ||T1||/||T2|| : 12.6594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969399 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022972 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025149 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020171 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015749 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2789 % Double Excitation Contribution (+/-): 0.1184 % / 3.6027 % ||T1||/||T2|| : 5.0867 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.883209 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069769 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.045326 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.041121 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.041121 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.043955 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.052805 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.052805 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.043955 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.052805 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.052805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8974 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9825 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9156 % Double Excitation Contribution (+/-): 0.1574 % / 0.9270 % ||T1||/||T2|| : 9.5507 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 34 | | 0.953442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.026090 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.044287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198913 Printed all double excitations greater than 0.020827 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= 0.666041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277875 7.561368 2 0.666109 18.125737 Converged root to diff. -0.000067 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -459.582163046135634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3801 % Double Excitation Contribution (+/-): 0.1144 % / 0.5055 % ||T1||/||T2|| : 12.6614 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969400 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022957 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.025146 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020169 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199379 Printed all double excitations greater than 0.015747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2877 % Double Excitation Contribution (+/-): 0.1182 % / 3.5941 % ||T1||/||T2|| : 5.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 25 | | 0.883270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.069621 | | 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.045257 | | 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.041075 | | 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.041075 | | 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.043928 | | 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.052749 | | 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.052749 | | 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.043928 | | 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.052749 | | 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.052749 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8975 Printed all single excitations greater than 0.196253 Printed all double excitations greater than 0.038535 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277875 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278078 7.566896 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.278078 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278078 7.566895 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -459.970193354781202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3862 % Double Excitation Contribution (+/-): 0.1137 % / 0.5001 % ||T1||/||T2|| : 12.7248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 33 | | 0.969386 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.022633 | | 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024960 | | 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020089 | | 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.199385 Printed all double excitations greater than 0.015669 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.744064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2263153559 6.1583541022 2 0.6343141166 17.2605651365 3 0.6851392285 18.6435867853 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.021956299380918 @@ 2 2 -459.613957538691750 @@ 2 3 -459.563132426739514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1178 % Double Excitation Contribution : 7.8822 % ||T1||/||T2|| : 3.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.949265 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.202934 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061230 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9847 % Double Excitation Contribution : 10.0153 % ||T1||/||T2|| : 2.9975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.933158 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.102439 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.080258 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.198812 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.079256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.189721 Printed all double excitations greater than 0.063294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5105 % Double Excitation Contribution : 91.4895 % ||T1||/||T2|| : 0.3050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.179032 | | 1 2 | 2 2 | 25 | | -0.176315 | | 1 2 | 3 2 | 26 | | -0.083632 | | 1 2 | 6 2 | 29 | | 0.109534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.907059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.058345 Printed all double excitations greater than 0.191300 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= 0.685139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226426 6.161368 2 0.634382 17.262422 3 0.686567 18.682441 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= 0.686567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226424 6.161306 2 0.634383 17.262427 3 0.686533 18.681510 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.561738766409462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1554 % Double Excitation Contribution : 7.8446 % ||T1||/||T2|| : 3.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.949475 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.202176 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061119 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0714 % Double Excitation Contribution : 9.9286 % ||T1||/||T2|| : 3.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.933699 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.100883 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.080122 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.197700 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.079276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189812 Printed all double excitations greater than 0.063019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4298 % Double Excitation Contribution : 91.5702 % ||T1||/||T2|| : 0.3034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.179173 | | 1 2 | 2 2 | 25 | | -0.173213 | | 1 2 | 3 2 | 26 | | -0.084381 | | 1 2 | 6 2 | 29 | | 0.109904 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.907024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.058068 Printed all double excitations greater than 0.191385 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= 0.634383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226517 6.163836 2 0.634442 17.264032 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.613830148193472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1875 % Double Excitation Contribution : 7.8125 % ||T1||/||T2|| : 3.4351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.949654 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.201534 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061012 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192029 Printed all double excitations greater than 0.055902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1425 % Double Excitation Contribution : 9.8575 % ||T1||/||T2|| : 3.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.934134 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.099605 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.079994 | | 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.196789 | | 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.079278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189887 Printed all double excitations greater than 0.062793 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227178 6.181840 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227178 6.181816 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.021094093042620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3941 % Double Excitation Contribution : 7.6059 % ||T1||/||T2|| : 3.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.950803 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.197397 | | 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.060340 | | 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | -0.071298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.691654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070070194 5.6329475388 2 0.6179121315 16.8142444186 3 0.6343585315 17.2617737278 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -460.041264635896766 @@ 2 2 -459.630359523775951 @@ 2 3 -459.613913123777081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3208 % Double Excitation Contribution (+/-): 0.1488 % / 1.5303 % ||T1||/||T2|| : 7.6521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976537 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.086478 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029991 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3683 % Double Excitation Contribution (+/-): 0.7015 % / 4.9302 % ||T1||/||T2|| : 4.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.943351 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.151200 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.067984 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.119366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194287 Printed all double excitations greater than 0.047462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2908 % Double Excitation Contribution (+/-): 0.7764 % / 58.9329 % ||T1||/||T2|| : 0.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.175709 | | 1 2 | 2 2 | 25 | | -0.547591 | | 1 2 | 6 2 | 29 | | 0.211742 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.732572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.126950 Printed all double excitations greater than 0.154544 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= 0.634359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207084 5.635046 2 0.618055 16.818131 3 0.635618 17.296058 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= 0.635618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207083 5.635027 2 0.618055 16.818128 3 0.635593 17.295378 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -459.612678172275480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3283 % Double Excitation Contribution (+/-): 0.1485 % / 1.5232 % ||T1||/||T2|| : 7.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.086139 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029937 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7509 % Double Excitation Contribution (+/-): 0.6767 % / 4.5725 % ||T1||/||T2|| : 4.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.946024 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.141532 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.066614 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.117323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9901 % Double Excitation Contribution (+/-): 0.8384 % / 61.1715 % ||T1||/||T2|| : 0.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.183456 | | 1 2 | 2 2 | 25 | | -0.521657 | | 1 2 | 6 2 | 29 | | 0.214234 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.745785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.123272 Printed all double excitations greater than 0.157493 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= 0.618055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207107 5.635658 2 0.618095 16.819217 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -459.630176800387801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.1484 % / 1.5210 % ||T1||/||T2|| : 7.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976605 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.086042 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029919 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8564 % Double Excitation Contribution (+/-): 0.6698 % / 4.4739 % ||T1||/||T2|| : 4.2944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 2 | 25 | | 0.946749 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.138775 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.066233 | | 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.116737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045359 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207603 5.649171 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207603 5.649169 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -460.040668510514195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.1464 % / 1.4798 % ||T1||/||T2|| : 7.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 2 | 24 | | 0.976900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.084113 | | 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.029591 | | 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025504 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.744064 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2263153559 6.1583541022 2 0.6343141166 17.2605651365 3 0.6851392285 18.6435867853 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.021956299380918 @@ 3 2 -459.613957538691750 @@ 3 3 -459.563132426739514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1178 % Double Excitation Contribution : 7.8822 % ||T1||/||T2|| : 3.4186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.949265 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071984 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.202934 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191956 Printed all double excitations greater than 0.056150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9847 % Double Excitation Contribution : 10.0153 % ||T1||/||T2|| : 2.9975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.933158 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.102439 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.080258 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.198812 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.079256 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.189721 Printed all double excitations greater than 0.063294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.5105 % Double Excitation Contribution : 91.4895 % ||T1||/||T2|| : 0.3050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.179032 | | 1 3 | 2 2 | 27 | | -0.176315 | | 1 3 | 3 2 | 28 | | -0.083632 | | 1 3 | 6 2 | 31 | | 0.109534 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.907059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.058345 Printed all double excitations greater than 0.191300 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= 0.685139 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226426 6.161368 2 0.634382 17.262422 3 0.686567 18.682441 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= 0.686567 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226424 6.161306 2 0.634383 17.262427 3 0.686533 18.681510 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.561738766409462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1554 % Double Excitation Contribution : 7.8446 % ||T1||/||T2|| : 3.4275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.949475 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071908 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.202176 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.191995 Printed all double excitations greater than 0.056016 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0714 % Double Excitation Contribution : 9.9286 % ||T1||/||T2|| : 3.0120 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.933699 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.100883 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.080122 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.197700 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.079276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.189812 Printed all double excitations greater than 0.063019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.6815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4298 % Double Excitation Contribution : 91.5702 % ||T1||/||T2|| : 0.3034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.179173 | | 1 3 | 2 2 | 27 | | -0.173213 | | 1 3 | 3 2 | 28 | | -0.084381 | | 1 3 | 6 2 | 31 | | 0.109904 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.907024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.058068 Printed all double excitations greater than 0.191385 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= 0.634383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226517 6.163836 2 0.634442 17.264032 Converged root to diff. -0.000059 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.613830148193472 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1875 % Double Excitation Contribution : 7.8125 % ||T1||/||T2|| : 3.4351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.949654 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071825 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.201534 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061012 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.192029 Printed all double excitations greater than 0.055902 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1425 % Double Excitation Contribution : 9.8575 % ||T1||/||T2|| : 3.0240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.934134 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.099605 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.079994 | | 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.196789 | | 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.079278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.189887 Printed all double excitations greater than 0.062793 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227178 6.181840 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.227178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.227178 6.181816 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.021094093042620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3941 % Double Excitation Contribution : 7.6059 % ||T1||/||T2|| : 3.4854 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.950803 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.071298 | | 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.197397 | | 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192244 Printed all double excitations greater than 0.055157 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4587 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= 0.691654 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2070070194 5.6329475388 2 0.6179121315 16.8142444186 3 0.6343585315 17.2617737278 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -460.041264635896766 @@ 3 2 -459.630359523775951 @@ 3 3 -459.613913123777024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3208 % Double Excitation Contribution (+/-): 0.1488 % / 1.5303 % ||T1||/||T2|| : 7.6521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976537 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.086478 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029991 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198314 Printed all double excitations greater than 0.025916 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3683 % Double Excitation Contribution (+/-): 0.7015 % / 4.9302 % ||T1||/||T2|| : 4.0935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.943351 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.151200 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.067984 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.119366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.194287 Printed all double excitations greater than 0.047462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 40.2908 % Double Excitation Contribution (+/-): 0.7764 % / 58.9329 % ||T1||/||T2|| : 0.8215 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.175709 | | 1 3 | 2 2 | 27 | | -0.547591 | | 1 3 | 6 2 | 31 | | 0.211742 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.732572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.126950 Printed all double excitations greater than 0.154544 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= 0.634359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207084 5.635046 2 0.618055 16.818131 3 0.635618 17.296058 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= 0.635618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207083 5.635027 2 0.618055 16.818128 3 0.635593 17.295378 Converged root to diff. 0.000025 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -459.612678172275480 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6350 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3283 % Double Excitation Contribution (+/-): 0.1485 % / 1.5232 % ||T1||/||T2|| : 7.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976590 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.086139 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029937 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198321 Printed all double excitations greater than 0.025859 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7509 % Double Excitation Contribution (+/-): 0.6767 % / 4.5725 % ||T1||/||T2|| : 4.2486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.946024 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.141532 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.066614 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.117323 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.194680 Printed all double excitations greater than 0.045822 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.2954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.9901 % Double Excitation Contribution (+/-): 0.8384 % / 61.1715 % ||T1||/||T2|| : 0.7827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.183456 | | 1 3 | 2 2 | 27 | | -0.521657 | | 1 3 | 6 2 | 31 | | 0.214234 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.745785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9528 Printed all single excitations greater than 0.123272 Printed all double excitations greater than 0.157493 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= 0.618055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207107 5.635658 2 0.618095 16.819217 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -459.630176800387801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3306 % Double Excitation Contribution (+/-): 0.1484 % / 1.5210 % ||T1||/||T2|| : 7.6747 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976605 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.086042 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029919 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026569 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198324 Printed all double excitations greater than 0.025841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8564 % Double Excitation Contribution (+/-): 0.6698 % / 4.4739 % ||T1||/||T2|| : 4.2944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 2 | 27 | | 0.946749 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.138775 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.066233 | | 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.116737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.194788 Printed all double excitations greater than 0.045359 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207603 5.649171 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207603 5.649169 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -460.040668510514195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3738 % Double Excitation Contribution (+/-): 0.1464 % / 1.4798 % ||T1||/||T2|| : 7.7778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 2 | 26 | | 0.976900 | +-----------------------------------------------------------------------------+ | 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.084113 | | 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.029591 | | 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.198367 Printed all double excitations greater than 0.025504 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1990 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= 0.848177 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6339982501 17.2519699725 2 0.8419716050 22.9112128389 3 0.8453151247 23.0021946368 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.614273405166443 @@ 4 2 -459.406300050238997 @@ 4 3 -459.402956530585300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2520 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3300 % Double Excitation Contribution : 99.6700 % ||T1||/||T2|| : 0.0575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.028917 | | 2 3 | 2 2 | 16 | | -0.028410 | | 3 2 | 1 2 | 9 | | -0.028917 | | 3 2 | 2 2 | 10 | | -0.028410 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.954449 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.011489 Printed all double excitations greater than 0.199670 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6496 % Double Excitation Contribution : 3.3504 % ||T1||/||T2|| : 5.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694996 | | 3 2 | 1 2 | 9 | | 0.694996 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039241 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039241 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039241 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7384 % Double Excitation Contribution : 3.2616 % ||T1||/||T2|| : 5.4461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694967 | | 3 2 | 1 2 | 9 | | 0.694967 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037669 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037669 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.041882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036120 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= 0.845315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634140 17.255841 2 0.841974 22.911280 3 0.845318 23.002282 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.402953337824727 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3304 % Double Excitation Contribution : 99.6696 % ||T1||/||T2|| : 0.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.028953 | | 2 3 | 2 2 | 16 | | -0.028409 | | 3 2 | 1 2 | 9 | | -0.028953 | | 3 2 | 2 2 | 10 | | -0.028409 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.954447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9562 Printed all single excitations greater than 0.011496 Printed all double excitations greater than 0.199669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6496 % Double Excitation Contribution : 3.3504 % ||T1||/||T2|| : 5.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694996 | | 3 2 | 1 2 | 9 | | 0.694996 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039241 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039241 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039241 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7382 % Double Excitation Contribution : 3.2618 % ||T1||/||T2|| : 5.4459 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.694967 | | 3 2 | 1 2 | 9 | | 0.694967 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.037669 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.037669 | | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.041912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196711 Printed all double excitations greater than 0.036121 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= 0.841974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.634305 17.260331 2 0.841977 22.911359 Converged root to diff. -0.000003 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.406294693113921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3307 % Double Excitation Contribution : 99.6693 % ||T1||/||T2|| : 0.0576 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.028967 | | 2 3 | 2 2 | 16 | | -0.028424 | | 3 2 | 1 2 | 9 | | -0.028967 | | 3 2 | 2 2 | 10 | | -0.028424 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.954392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9561 Printed all single excitations greater than 0.011501 Printed all double excitations greater than 0.199669 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6496 % Double Excitation Contribution : 3.3504 % ||T1||/||T2|| : 5.3709 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.694996 | | 3 2 | 1 2 | 9 | | 0.694996 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | 0.039241 | | 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.039241 | | 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.039241 | | 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.039241 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.196621 Printed all double excitations greater than 0.036608 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.634305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643508 17.510748 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643140 17.500724 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.643140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.643155 17.501128 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.605117015018720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.5011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3668 % Double Excitation Contribution : 99.6332 % ||T1||/||T2|| : 0.0607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.031216 | | 2 3 | 2 2 | 16 | | -0.029199 | | 3 2 | 1 2 | 9 | | -0.031216 | | 3 2 | 2 2 | 10 | | -0.029199 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.952409 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.012112 Printed all double excitations greater than 0.199633 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3963 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= 0.847277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5778192819 15.7232624832 2 0.8065422989 21.9471323778 3 0.8446695846 22.9846285984 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -459.670452373407215 @@ 4 2 -459.441729356356802 @@ 4 3 -459.403602070638271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7878 % Double Excitation Contribution (+/-): 0.2570 % / 98.9552 % ||T1||/||T2|| : 0.0891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.044116 | | 2 3 | 2 2 | 16 | | -0.044496 | | 3 2 | 1 2 | 9 | | 0.044116 | | 3 2 | 2 2 | 10 | | 0.044496 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.951869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.017751 Printed all double excitations greater than 0.199211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2468 % Double Excitation Contribution (+/-): 0.1039 % / 0.6493 % ||T1||/||T2|| : 11.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703125 | | 3 2 | 1 2 | 9 | | 0.703125 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018821 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9517 % Double Excitation Contribution (+/-): 0.1993 % / 0.8490 % ||T1||/||T2|| : 9.7155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702984 | | 3 2 | 1 2 | 9 | | -0.702984 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.025502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020478 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= 0.844670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.577953 15.726896 2 0.806544 21.947181 3 0.844672 22.984681 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -459.403600142290657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7885 % Double Excitation Contribution (+/-): 0.2570 % / 98.9545 % ||T1||/||T2|| : 0.0892 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.044161 | | 2 3 | 2 2 | 16 | | -0.044495 | | 3 2 | 1 2 | 9 | | 0.044161 | | 3 2 | 2 2 | 10 | | 0.044495 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.951865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9560 Printed all single excitations greater than 0.017760 Printed all double excitations greater than 0.199210 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2468 % Double Excitation Contribution (+/-): 0.1039 % / 0.6493 % ||T1||/||T2|| : 11.4791 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703125 | | 3 2 | 1 2 | 9 | | 0.703125 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018821 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9516 % Double Excitation Contribution (+/-): 0.1993 % / 0.8491 % ||T1||/||T2|| : 9.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.702984 | | 3 2 | 1 2 | 9 | | -0.702984 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.025503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020478 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= 0.806544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.579869 15.779046 2 0.806583 21.948230 Converged root to diff. -0.000039 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -459.441689016871521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8050 % Double Excitation Contribution (+/-): 0.2589 % / 98.9361 % ||T1||/||T2|| : 0.0901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.044824 | | 2 3 | 2 2 | 16 | | -0.044756 | | 3 2 | 1 2 | 9 | | 0.044824 | | 3 2 | 2 2 | 10 | | 0.044756 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.951352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.017944 Printed all double excitations greater than 0.199193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2475 % Double Excitation Contribution (+/-): 0.1038 % / 0.6487 % ||T1||/||T2|| : 11.4844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | 0.703128 | | 3 2 | 1 2 | 9 | | 0.703128 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.018814 | | 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.018814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017349 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.579869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589800 16.049264 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589411 16.038690 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.589411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.589426 16.039102 Converged root to diff. -0.000015 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -459.658845484833364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8945 % Double Excitation Contribution (+/-): 0.2673 % / 98.8383 % ||T1||/||T2|| : 0.0950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 2 | 15 | | -0.048429 | | 2 3 | 2 2 | 16 | | -0.045973 | | 3 2 | 1 2 | 9 | | 0.048429 | | 3 2 | 2 2 | 10 | | 0.045973 | +-----------------------------------------------------------------------------+ | 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.948942 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.018915 Printed all double excitations greater than 0.199104 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -460.0703500625 Total MP2 energy: -460.2287515107 Total CC2 energy: -460.2293884657 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4277759 | 11.64037 | 93885.961 | 97.67 | | ^1A1 | 2 | 0.7705277 | 20.96713 | 169111.287 | 91.03 | | ^1A1 | 3 | 0.8045320 | 21.89243 | 176574.361 | 96.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2776600 | 7.55551 | 60939.321 | 99.59 | | ^3A1 | 2 | 0.6944088 | 18.89582 | 152405.112 | 99.34 | | ^3A1 | 3 | 0.7048841 | 19.18087 | 154704.186 | 99.08 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2375596 | 6.46433 | 52138.308 | 96.76 | | ^1B1 | 2 | 0.6462471 | 17.58528 | 141834.848 | 95.93 | | ^1B1 | 3 | 0.8211639 | 22.34501 | 180224.653 | 97.83 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2135194 | 5.81016 | 46862.102 | 99.19 | | ^3B1 | 2 | 0.6275827 | 17.07739 | 137738.485 | 98.76 | | ^3B1 | 3 | 0.7885281 | 21.45694 | 173061.915 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2375596 | 6.46433 | 52138.308 | 96.76 | | ^1B2 | 2 | 0.6462471 | 17.58528 | 141834.848 | 95.93 | | ^1B2 | 3 | 0.8211639 | 22.34501 | 180224.653 | 97.83 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2135194 | 5.81016 | 46862.102 | 99.19 | | ^3B2 | 2 | 0.6275827 | 17.07739 | 137738.485 | 98.76 | | ^3B2 | 3 | 0.7885281 | 21.45694 | 173061.915 | 99.41 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8523721 | 23.19423 | 187074.055 | 98.50 | | ^1A2 | 2 | 0.8534136 | 23.22256 | 187302.626 | 98.45 | | ^1A2 | 3 | 0.9425715 | 25.64867 | 206870.521 | 98.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8141095 | 22.15305 | 178676.391 | 99.62 | | ^3A2 | 2 | 0.8554094 | 23.27687 | 187740.651 | 99.55 | | ^3A2 | 3 | 0.9041917 | 24.60431 | 198447.144 | 99.60 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8016125485 2 ^1A1 -459.4588607421 3 ^1A1 -459.4248564713 1 ^3A1 -459.9517284884 2 ^3A1 -459.5349796752 3 ^3A1 -459.5245043241 1 ^1B1 -459.9918288529 2 ^1B1 -459.5831413429 3 ^1B1 -459.4082245186 1 ^3B1 -460.0158690166 2 ^3B1 -459.6018057467 3 ^3B1 -459.4408603524 1 ^1B2 -459.9918288529 2 ^1B2 -459.5831413429 3 ^1B2 -459.4082245186 1 ^3B2 -460.0158690166 2 ^3B2 -459.6018057467 3 ^3B2 -459.4408603524 1 ^1A2 -459.3770163466 2 ^1A2 -459.3759749017 3 ^1A2 -459.2868170079 1 ^3A2 -459.4152789177 2 ^3A2 -459.3739791121 3 ^3A2 -459.3251967386 Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2293884657 Total CCSD energy: -460.2452924587 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4251841 | 11.56985 | 93317.129 | 95.93 | | ^1A1 | 2 | 0.6785505 | 18.46430 | 148924.611 | 64.24 | | ^1A1 | 3 | 0.7928826 | 21.57543 | 174017.622 | 78.73 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2779876 | 7.56443 | 61011.217 | 99.43 | | ^3A1 | 2 | 0.6698598 | 18.22781 | 147017.227 | 96.94 | | ^3A1 | 3 | 0.6987657 | 19.01438 | 153361.340 | 99.06 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2305720 | 6.27418 | 50604.702 | 93.53 | | ^1B1 | 2 | 0.6381235 | 17.36422 | 140051.924 | 92.57 | | ^1B1 | 3 | 0.7440644 | 20.24702 | 163303.261 | 8.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2099194 | 5.71220 | 46071.993 | 98.60 | | ^3B1 | 2 | 0.6218270 | 16.92077 | 136475.260 | 97.91 | | ^3B1 | 3 | 0.6916536 | 18.82085 | 151800.422 | 21.08 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2305720 | 6.27418 | 50604.702 | 93.53 | | ^1B2 | 2 | 0.6381235 | 17.36422 | 140051.924 | 92.57 | | ^1B2 | 3 | 0.7440644 | 20.24702 | 163303.261 | 8.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2099194 | 5.71220 | 46071.993 | 98.60 | | ^3B2 | 2 | 0.6218270 | 16.92077 | 136475.260 | 97.91 | | ^3B2 | 3 | 0.6916536 | 18.82085 | 151800.422 | 21.08 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7330528 | 19.94738 | 160886.486 | 1.24 | | ^1A2 | 2 | 0.8443977 | 22.97723 | 185323.864 | 96.88 | | ^1A2 | 3 | 0.8481771 | 23.08007 | 186153.353 | 96.66 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6780425 | 18.45047 | 148813.116 | 2.59 | | ^3A2 | 2 | 0.8090673 | 22.01584 | 177569.741 | 99.31 | | ^3A2 | 3 | 0.8472766 | 23.05557 | 185955.713 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8201083294 2 ^1A1 -459.5667419960 3 ^1A1 -459.4524098275 1 ^3A1 -459.9673048984 2 ^3A1 -459.5754326764 3 ^3A1 -459.5465267728 1 ^1B1 -460.0147204682 2 ^1B1 -459.6071689329 3 ^1B1 -459.5012280491 1 ^3B1 -460.0353730124 2 ^3B1 -459.6234654165 3 ^3B1 -459.5536388380 1 ^1B2 -460.0147204682 2 ^1B2 -459.6071689329 3 ^1B2 -459.5012280491 1 ^3B2 -460.0353730124 2 ^3B2 -459.6234654165 3 ^3B2 -459.5536388380 1 ^1A2 -459.5122396852 2 ^1A2 -459.4008947953 3 ^1A2 -459.3971153674 1 ^3A2 -459.5672500064 2 ^3A2 -459.4362251820 3 ^3A2 -459.3980158798 Total SCF energy: -460.0703500625 Total RSTAR energy: -460.2452924587 Total CC3 energy: -460.2482716553 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.4224370 | 11.49510 | 92714.214 | 95.41 | | ^1A1 | 2 | 0.6400902 | 17.41774 | 140483.566 | 41.31 | | ^1A1 | 3 | 0.6431520 | 17.50106 | 141155.545 | 0.67 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.2780783 | 7.56690 | 61031.132 | 99.39 | | ^3A1 | 2 | 0.6661086 | 18.12574 | 146193.940 | 96.29 | | ^3A1 | 3 | 0.6975926 | 18.98246 | 153103.868 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2271776 | 6.18182 | 49859.711 | 92.39 | | ^1B1 | 2 | 0.6344415 | 17.26403 | 139243.815 | 90.14 | | ^1B1 | 3 | 0.6865329 | 18.68151 | 150676.551 | 8.43 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2076031 | 5.64917 | 45563.623 | 98.37 | | ^3B1 | 2 | 0.6180949 | 16.81922 | 135656.139 | 94.86 | | ^3B1 | 3 | 0.6355935 | 17.29538 | 139496.644 | 37.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2271776 | 6.18182 | 49859.711 | 92.39 | | ^1B2 | 2 | 0.6344415 | 17.26403 | 139243.815 | 90.14 | | ^1B2 | 3 | 0.6865329 | 18.68151 | 150676.551 | 8.43 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2076031 | 5.64917 | 45563.623 | 98.37 | | ^3B2 | 2 | 0.6180949 | 16.81922 | 135656.139 | 94.86 | | ^3B2 | 3 | 0.6355935 | 17.29538 | 139496.644 | 37.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6431546 | 17.50113 | 141156.126 | 0.37 | | ^1A2 | 2 | 0.8419770 | 22.91136 | 184792.582 | 96.65 | | ^1A2 | 3 | 0.8453183 | 23.00228 | 185525.924 | 96.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.5894262 | 16.03910 | 129364.090 | 0.89 | | ^3A2 | 2 | 0.8065826 | 21.94823 | 177024.426 | 99.25 | | ^3A2 | 3 | 0.8446715 | 22.98468 | 185383.967 | 98.95 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -459.8258346076 2 ^1A1 -459.6081814249 3 ^1A1 -459.6051196643 1 ^3A1 -459.9701933548 2 ^3A1 -459.5821630461 3 ^3A1 -459.5506790970 1 ^1B1 -460.0210940930 2 ^1B1 -459.6138301482 3 ^1B1 -459.5617387664 1 ^3B1 -460.0406685105 2 ^3B1 -459.6301768004 3 ^3B1 -459.6126781723 1 ^1B2 -460.0210940930 2 ^1B2 -459.6138301482 3 ^1B2 -459.5617387664 1 ^3B2 -460.0406685105 2 ^3B2 -459.6301768004 3 ^3B2 -459.6126781723 1 ^1A2 -459.6051170150 2 ^1A2 -459.4062946931 3 ^1A2 -459.4029533378 1 ^3A2 -459.6588454848 2 ^3A2 -459.4416890169 3 ^3A2 -459.4036001423 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 438.726 134.401 Date and time (Linux) : Thu Jan 16 08:21:42 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 7 minutes 19 seconds Total wall time used in DALTON: 2 minutes 14 seconds Date and time (Linux) : Thu Jan 16 08:21:42 2020 Host name : nazare094.cluster