************************************************************************ *************** 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 08:24:28 2020 Host name : nazare094.cluster * Work memory size : 1280000000 = 9.537 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 5 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=1.0 Atoms=1 H 0.0000000 0.0000000000 0.000 Charge=17.0 Atoms=1 Cl 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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 0.03641727 Isotope 1 1 : 0.00000000 0.00000000 -1.26358273 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- H 1.007825 Cl 34.968853 Total mass: 35.976678 amu Natural abundance: 75.759 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- H 1 1.0000 7 5 [4s1p|2s1p] Cl 1 17.0000 42 19 [12s8p1d|4s3p1d] ---------------------------------------------------------------------- total: 2 18.0000 49 24 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2635827271 Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 H z 3 2 Cl z 6 Symmetry B1 ( 2) 3 H x 1 4 Cl x 4 Symmetry B2 ( 3) 5 H y 2 6 Cl y 5 Interatomic separations (in Angstrom): -------------------------------------- H Cl ------ ------ H : 0.000000 Cl : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "Cl " and "H ". Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 1 0 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: Cl H 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.463590 0.000000 1.000000 0.000000 IC 0.463590 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 1090141.24 MHz ( 36.363198 cm-1) @ Nuclear repulsion energy : 13.076923076923 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 13 5 5 1 Symmetry A1 ( 1) 1 H s 1 2 H s 2 3 H pz 5 4 Cl s 6 5 Cl s 7 6 Cl s 8 7 Cl s 9 8 Cl pz 12 9 Cl pz 15 10 Cl pz 18 11 Cl dxx 19 12 Cl dyy 22 13 Cl dzz 24 Symmetry B1 ( 2) 14 H px 3 15 Cl px 10 16 Cl px 13 17 Cl px 16 18 Cl dxz 21 Symmetry B2 ( 3) 19 H py 4 20 Cl py 11 21 Cl py 14 22 Cl py 17 23 Cl dyz 23 Symmetry A2 ( 4) 24 Cl dxy 20 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z -0.64448909 -1.63812776 -5.46420604 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 -104.885308 -10.722952 -8.077333 -2.649334 -0.636501 -0.243551 -0.222224 -0.029975 -0.008969 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 08:24:28 2020 Host name : nazare094.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 24 | 13 5 5 1 @ Number of basis functions 24 | 13 5 5 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 5 2 2 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -458.944644821 2.31D+00 -4.59D+02 5 2 2 0 Virial theorem: -V/T = 1.998506 @ MULPOP H 0.19; Cl -0.19; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -459.252340920 4.08D-01 -3.08D-01 5 2 2 0 Virial theorem: -V/T = 1.992136 @ MULPOP H -0.62; Cl 0.62; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -459.266721073 1.08D-01 -1.44D-02 5 2 2 0 Virial theorem: -V/T = 1.993206 @ MULPOP H -0.63; Cl 0.63; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -459.267982898 1.82D-02 -1.26D-03 5 2 2 0 Virial theorem: -V/T = 1.993053 @ MULPOP H -0.63; Cl 0.63; ----------------------------------------------------------------------------- @ 5 -459.268028912 2.17D-03 -4.60D-05 5 2 2 0 Virial theorem: -V/T = 1.993032 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 6 -459.268029514 3.90D-04 -6.02D-07 5 2 2 0 Virial theorem: -V/T = 1.993039 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 7 -459.268029530 8.62D-05 -1.60D-08 5 2 2 0 Virial theorem: -V/T = 1.993038 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 8 -459.268029531 1.48D-05 -9.17D-10 5 2 2 0 Virial theorem: -V/T = 1.993038 @ MULPOP H -0.62; Cl 0.62; ----------------------------------------------------------------------------- @ 9 -459.268029531 5.01D-07 -2.94D-11 5 2 2 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -459.268029531016 5.01D-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 -104.81752835 -10.59704017 -8.08244543 -1.30469078 -0.70466671 0.21376591 0.49394129 0.78801612 0.96565034 1.16047493 1.94504320 3.38986909 5.41625123 2 B1 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366 3 B2 -8.04584360 -0.49289828 0.71936674 0.89374725 2.14613366 4 A2 0.96565034 E(LUMO) : 0.21376591 au (symmetry 1) - E(HOMO) : -0.49289828 au (symmetry 2) ------------------------------------------ gap : 0.70666419 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.024 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -459.268029531016 @ Nuclear repulsion: 13.076923076923 @ Electronic energy: -472.344952607939 @ Final gradient norm: 0.000000501038 Date and time (Linux) : Thu Jan 16 08:24:28 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 0.0004 0.0267 0.0522 -1.0669 -0.8775 -0.2204 -1.3096 2 H :s -0.0001 -0.0099 -0.0267 0.4821 0.4070 2.9133 -0.4018 3 H :pz 0.0001 0.0067 0.0117 -0.1348 -0.0803 -0.0136 0.1226 4 Cl :s -1.0000 -0.0013 -0.0025 0.0282 0.0170 0.0430 -0.0265 5 Cl :s -0.0003 0.9937 -0.0375 0.1995 0.1205 0.2563 -0.1666 6 Cl :s -0.0009 -0.0015 -0.0224 -0.5336 0.6358 0.1102 -0.1476 7 Cl :s -0.0002 0.0016 0.0101 0.1183 0.1764 -2.4634 1.5768 8 Cl :pz 0.0001 -0.0188 -0.9936 -0.1002 -0.0710 -0.0168 0.0474 9 Cl :pz 0.0001 0.0080 0.0176 0.0855 0.6668 0.0656 0.4373 10 Cl :pz -0.0000 -0.0007 -0.0044 -0.0942 -0.1232 0.7252 -1.7541 11 Cl :dxx 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996 12 Cl :dyy 0.0003 -0.0028 -0.0006 0.0012 0.0133 0.0594 0.0996 13 Cl :dzz 0.0002 -0.0039 -0.0022 -0.0100 -0.0278 0.0306 -0.1633 Orbital 8 9 10 11 12 13 1 H :s -0.4342 0.0000 -0.4321 1.3033 -0.2473 12.3239 2 H :s -0.3667 -0.0000 -2.6484 -0.1904 -1.5194 -6.3389 3 H :pz -0.0299 -0.0000 -0.2804 -1.3701 -0.1957 2.7262 4 Cl :s -0.1026 -0.0000 -0.2025 0.2018 -0.0459 -0.6479 5 Cl :s -0.6513 -0.0000 -1.3306 1.3491 0.3653 -4.3925 6 Cl :s -1.4796 -0.0000 -3.0851 2.5459 3.2533 -8.6172 7 Cl :s 2.8976 0.0000 6.8798 -2.9618 2.7212 4.2465 8 Cl :pz -0.1531 0.0000 0.0194 -0.1520 -0.0147 1.5997 9 Cl :pz -1.3672 0.0000 0.5555 0.0768 0.1014 6.5020 10 Cl :pz 1.0732 -0.0000 -1.7860 0.7731 -0.7803 -2.8888 11 Cl :dxx -0.0076 -0.5000 -0.3525 0.1874 -1.2085 0.4103 12 Cl :dyy -0.0076 0.5000 -0.3525 0.1874 -1.2085 0.4103 13 Cl :dzz -0.4142 -0.0000 0.0300 -0.6504 -1.1473 -1.0482 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :px -0.0006 -0.0403 0.1747 -0.1919 1.8751 2 Cl :px -1.0000 0.0047 0.1552 0.0798 -0.3308 3 Cl :px 0.0012 -0.9756 1.5889 0.6289 -1.5921 4 Cl :px 0.0005 -0.0016 -1.9539 -0.5503 0.6497 5 Cl :dxz 0.0008 0.0218 -0.1220 0.8441 1.2947 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 1 H :py -0.0006 -0.0403 0.1747 -0.1919 1.8751 2 Cl :py -1.0000 0.0047 0.1552 0.0798 -0.3308 3 Cl :py 0.0012 -0.9756 1.5889 0.6289 -1.5921 4 Cl :py 0.0005 -0.0016 -1.9539 -0.5503 0.6497 5 Cl :dyz 0.0008 0.0218 -0.1220 0.8441 1.2947 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 08:24:28 2020 Host name : nazare094.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8175 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5970 Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0824 Freezing HF-orbital 14 of symmetry 2 and with orbital energy -8.0458 Freezing HF-orbital 19 of symmetry 3 and with orbital energy -8.0458 In total frozen-core per symmetry-class: 3 1 1 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster MP2 energy : -459.4114230187046815 Iter. 1: Coupled cluster CC2 energy : -459.4114211040433133 Iter. 2: Coupled cluster CC2 energy : -459.4117027449502757 Iter. 3: Coupled cluster CC2 energy : -459.4117197916744999 Iter. 4: Coupled cluster CC2 energy : -459.4117180392419755 Iter. 5: Coupled cluster CC2 energy : -459.4117180846376982 Iter. 6: Coupled cluster CC2 energy : -459.4117180886117353 CC2 energy converged to within 0.10D-07 is -459.411718088612 Final 2-norm of the CC vector function: 2.36706627D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.2680295310 Total MP2 energy: -459.4114230187 Total CC2 energy: -459.4117180886 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6181767929 16.8214462199 2 0.8256622081 22.4674115723 3 0.8468531997 23.0440477864 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.793541295761031 @@ 1 2 -458.586055880509321 @@ 1 3 -458.564864888914769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0295 % Double Excitation Contribution : 2.9705 % ||T1||/||T2|| : 5.7153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981974 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.068592 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.048115 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.052771 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.048115 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.052771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197007 Printed all double excitations greater than 0.034470 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8636 % Double Excitation Contribution : 2.1364 % ||T1||/||T2|| : 6.7681 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.897176 | | 2 2 | 1 1 | 17 | | 0.243532 | | 3 3 | 1 1 | 20 | | 0.243538 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.053712 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.032548 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | 0.032549 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.031187 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.031187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.197852 Printed all double excitations greater than 0.029233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7747 % Double Excitation Contribution : 1.2253 % ||T1||/||T2|| : 8.9786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.700104 | | 3 3 | 1 1 | 20 | | -0.700111 | +-----------------------------------------------------------------------------+ | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.024816 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.024816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198771 Printed all double excitations greater than 0.022138 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 17 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6037786065 16.4296516406 2 0.7328477802 19.9418025139 3 0.7774620525 21.1558186196 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.807939482062693 @@ 1 2 -458.678870308432010 @@ 1 3 -458.634256036097668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1301 % Double Excitation Contribution (+/-): 0.2133 % / 0.6566 % ||T1||/||T2|| : 10.6749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.982339 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.030137 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | -0.020005 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.023729 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.025673 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | -0.020005 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.023729 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.025673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.199128 Printed all double excitations greater than 0.018654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6569 % Double Excitation Contribution (+/-): 0.0825 % / 0.2606 % ||T1||/||T2|| : 17.0425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.811874 | | 2 2 | 1 1 | 17 | | -0.376004 | | 3 3 | 1 1 | 20 | | -0.375999 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012069 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.013915 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.013915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199657 Printed all double excitations greater than 0.011715 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6360 % Double Excitation Contribution (+/-): 0.0953 % / 0.2687 % ||T1||/||T2|| : 16.5447 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.519372 | | 1 1 | 3 2 | 11 | | 0.208990 | | 2 2 | 1 1 | 17 | | 0.578171 | | 3 3 | 1 1 | 20 | | 0.578174 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002958 | | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.004550 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.002926 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.007879 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.006051 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (+) 80 | -0.003404 | | 1 1 1 1 | 5 2 2 1 | 13 2 | (-) 80 | -0.002584 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003019 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.002873 | | 1 1 1 1 | 2 1 2 2 | 10 9 | (-) 54 | -0.003300 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.007673 | | 1 1 1 1 | 5 3 2 2 | 13 11 | (-) 89 | 0.003297 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003613 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.004469 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.002682 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006928 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007120 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.002514 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003664 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003432 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003106 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005121 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.003354 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.005708 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.007985 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.004579 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.009305 | | 2 1 2 1 | 3 2 1 2 | 19 10 | (+) 181 | 0.003086 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003170 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.005266 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.004270 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004886 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.002907 | | 2 1 2 1 | 3 4 1 2 | 19 12 | (+) 183 | -0.002414 | | 2 1 2 1 | 1 5 1 2 | 17 13 | (-) 149 | -0.002571 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.005667 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004455 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003821 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.004469 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.002682 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006928 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007119 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.002514 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003664 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003432 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003105 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005122 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.003354 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.005708 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.007986 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.004580 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.009305 | | 3 1 3 1 | 3 2 1 2 | 22 10 | (+) 241 | 0.003086 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003170 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.005266 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.004269 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004886 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.002907 | | 3 1 3 1 | 3 4 1 2 | 22 12 | (+) 243 | 0.002414 | | 3 1 3 1 | 1 5 1 2 | 20 13 | (-) 203 | -0.002572 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.005667 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004455 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003821 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.008316 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.002944 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.002944 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005211 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.002524 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (+) 264 | 0.003032 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.006035 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.003062 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.007512 | | 2 2 1 1 | 3 2 2 2 | 6 5 | (-) 273 | -0.002493 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.005931 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.003250 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.009156 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.003618 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.003836 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.005132 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.003325 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.008092 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.002489 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.004433 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.007842 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.003902 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.003923 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003663 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.009156 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004886 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.008092 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.002907 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (+) 364 | -0.002414 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.003923 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.003167 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.003809 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.006338 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003275 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.003809 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.006338 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.008136 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003275 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.002525 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (+) 384 | 0.003032 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.006036 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.003062 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.007512 | | 3 3 1 1 | 3 2 2 2 | 6 5 | (-) 393 | -0.002493 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003664 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.009157 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004886 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.008092 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.002907 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (+) 400 | -0.002414 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.003923 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.005931 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.003250 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.009158 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.003619 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.003836 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.005133 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.003325 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.008092 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.002490 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.004433 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.007842 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.003902 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.003923 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.003807 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.006338 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003274 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.003151 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.003808 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.006338 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003274 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.002873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199636 Printed all double excitations greater than 0.002413 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4280340666 11.6473994406 2 0.6408111649 17.4373588142 3 0.8839992838 24.0548441521 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.983684022034424 @@ 2 2 -458.770906923709390 @@ 2 3 -458.527718804839026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0275 % Double Excitation Contribution : 1.9725 % ||T1||/||T2|| : 7.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.987890 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.047572 | | 2 1 1 1 | 1 6 2 2 | 4 14 | 199 | 0.028216 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.028357 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.034319 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.060356 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.031765 | | 1 3 2 3 | 3 2 1 1 | 9 21 | 309 | -0.028216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution : 1.4231 % ||T1||/||T2|| : 8.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.978542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.036976 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.029293 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.027736 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.031858 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.027736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0603 % Double Excitation Contribution : 1.9397 % ||T1||/||T2|| : 7.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.974499 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.035127 | | 2 1 1 1 | 2 6 1 2 | 2 14 | 197 | 0.028269 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.038484 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.032499 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.029026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4138147235 11.2604714330 2 0.5874685839 15.9858333473 3 0.8512204376 23.1628863757 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -458.997903365109607 @@ 2 2 -458.824249504728812 @@ 2 3 -458.560497650982541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3913 % Double Excitation Contribution (+/-): 0.1691 % / 0.4395 % ||T1||/||T2|| : 12.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.992110 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019266 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.023528 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.017955 | | 1 1 2 1 | 2 2 1 2 | 8 10 | (-) 143 | 0.016904 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.025616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6775 % Double Excitation Contribution (+/-): 0.0678 % / 0.2547 % ||T1||/||T2|| : 17.5819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972510 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.015194 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.013315 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.013315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5016 % Double Excitation Contribution (+/-): 0.1169 % / 0.3816 % ||T1||/||T2|| : 14.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.962856 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.018580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014120 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4280340666 11.6473994406 2 0.6408111649 17.4373588142 3 0.8839992838 24.0548441521 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.983684022034424 @@ 3 2 -458.770906923709447 @@ 3 3 -458.527718804839083 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0275 % Double Excitation Contribution : 1.9725 % ||T1||/||T2|| : 7.0497 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.987890 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.028357 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.047572 | | 1 1 3 1 | 6 1 1 2 | 13 9 | 133 | -0.028216 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.034319 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.060356 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.031765 | | 1 1 3 1 | 4 7 1 2 | 11 15 | 221 | -0.028216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198018 Printed all double excitations greater than 0.028089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5769 % Double Excitation Contribution : 1.4231 % ||T1||/||T2|| : 8.3228 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.978542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.031858 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.029293 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.027736 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.036976 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.027736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023859 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0603 % Double Excitation Contribution : 1.9397 % ||T1||/||T2|| : 7.1101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.974499 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 2 2 | 6 15 | 216 | 0.028269 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.035127 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.038484 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.032499 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.029026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198051 Printed all double excitations greater than 0.027855 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4138147235 11.2604714330 2 0.5874685839 15.9858333473 3 0.8512204376 23.1628863757 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -458.997903365109607 @@ 3 2 -458.824249504728812 @@ 3 3 -458.560497650982541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3913 % Double Excitation Contribution (+/-): 0.1691 % / 0.4395 % ||T1||/||T2|| : 12.7784 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.992110 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.023528 | | 1 1 3 1 | 8 3 1 2 | 15 11 | (-) 165 | 0.016904 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.025616 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.017955 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.199390 Printed all double excitations greater than 0.015604 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9858 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6775 % Double Excitation Contribution (+/-): 0.0678 % / 0.2547 % ||T1||/||T2|| : 17.5819 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972510 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.015194 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.013315 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.013315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.199677 Printed all double excitations greater than 0.011357 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.1629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5016 % Double Excitation Contribution (+/-): 0.1169 % / 0.3816 % ||T1||/||T2|| : 14.1294 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.962856 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.018580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014120 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8462919064 23.0287742195 2 0.8468531567 23.0440466167 3 0.9476436057 25.7866942494 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.565426182186229 @@ 4 2 -458.564864931900104 @@ 4 3 -458.464074482891249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.0288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6446 % Double Excitation Contribution : 1.3554 % ||T1||/||T2|| : 8.5309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.697752 | | 3 2 | 1 1 | 3 | | -0.697746 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.024760 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.024760 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.024760 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.024760 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.198640 Printed all double excitations greater than 0.023285 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6151 % Double Excitation Contribution : 1.3849 % ||T1||/||T2|| : 8.4384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699492 | | 3 2 | 1 1 | 3 | | 0.699590 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.024796 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.024793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198610 Printed all double excitations greater than 0.023537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6668 % Double Excitation Contribution : 1.3332 % ||T1||/||T2|| : 8.6028 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.698130 | | 3 2 | 2 1 | 4 | | -0.698129 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.025693 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.025693 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.025693 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.025693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023093 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8090852506 22.0163296121 2 0.8485600228 23.0904928057 3 0.9049971177 24.6262242797 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.602632838033685 @@ 4 2 -458.563158065808636 @@ 4 3 -458.506720970872948 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.0163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6465 % Double Excitation Contribution (+/-): 0.0856 % / 0.2679 % ||T1||/||T2|| : 16.7888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700038 | | 3 2 | 1 1 | 3 | | 0.700039 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.002848 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.008188 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.002848 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003085 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004779 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.003085 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.007879 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004779 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008188 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007879 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.002824 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.005531 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.006937 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.004078 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.006765 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.004844 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005237 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.011761 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.002561 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.004229 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.003147 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.006683 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.002383 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.005051 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.007691 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003162 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003122 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.004440 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (+) 75 | -0.002530 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005237 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.011760 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.002561 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.005051 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.007691 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (+) 95 | -0.002530 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.002824 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005531 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.006937 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004229 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.004078 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003147 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003162 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.006765 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006683 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003122 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004844 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004440 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.002383 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.005831 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.005160 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.002794 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.011564 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.008612 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003020 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004093 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004480 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.005160 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.002794 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.008612 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005831 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.005993 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003056 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003020 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.005993 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.006581 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.008411 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004093 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003056 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.008666 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.008411 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004479 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | 0.002776 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.003293 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003669 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005216 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.006947 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005515 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.004913 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005492 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003678 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.007766 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.002828 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004437 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.005701 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (-) 301 | -0.002400 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003134 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002776 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.003416 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003669 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.005217 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.006947 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.003181 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.005515 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.004913 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.005492 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003188 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.004361 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005037 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.004543 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003678 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003416 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003181 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.004361 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.003293 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.007766 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005037 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003188 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004437 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002827 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005701 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (-) 367 | -0.002400 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.004543 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.002378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.0905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5924 % Double Excitation Contribution (+/-): 0.0846 % / 0.3230 % ||T1||/||T2|| : 15.6304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.701338 | | 3 2 | 1 1 | 3 | | -0.701338 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.010365 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004058 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | 0.008182 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.004058 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.003223 | | 3 2 1 1 | 1 1 1 2 | 1 4 | (+) 46 | -0.003674 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | 0.005340 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | 0.003223 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | -0.007890 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.005340 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.008182 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.007890 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | 0.002930 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | -0.005705 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | -0.007165 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | -0.004144 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | 0.006991 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | 0.004989 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | 0.005395 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | -0.006991 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | 0.004416 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | 0.003223 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | -0.006868 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | 0.006868 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | -0.003335 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | 0.003121 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | -0.004522 | | 1 2 3 1 | 8 2 1 2 | 15 5 | (-) 75 | -0.003121 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005395 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.006991 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.006868 | | 3 1 1 2 | 2 1 2 1 | 5 7 | (-) 95 | -0.003121 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.002930 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.005705 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.007165 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.004416 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.004144 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.003223 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003335 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.006991 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.006868 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003121 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.004989 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.004521 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | 0.005971 | | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.007426 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.010813 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | 0.007264 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (+) 142 | 0.005808 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | 0.006321 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | 0.005971 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | 0.003428 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | -0.004936 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | 0.004406 | | 1 1 3 2 | 8 1 1 1 | 15 7 | (-) 105 | 0.008985 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007263 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.006321 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.005971 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.005971 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | 0.006062 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 143 | -0.004260 | | 1 1 3 2 | 2 4 1 1 | 9 10 | (-) 144 | 0.004212 | | 1 1 3 2 | 3 4 1 1 | 10 10 | (-) 145 | -0.003428 | | 1 1 3 2 | 4 4 1 1 | 11 10 | (-) 146 | 0.004419 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003428 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (-) 159 | 0.003428 | | 1 1 3 2 | 3 5 1 1 | 10 11 | (-) 160 | -0.008985 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | 0.004406 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004936 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (+) 173 | -0.006251 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.006062 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (+) 174 | -0.003946 | | 1 1 3 2 | 2 6 1 1 | 9 12 | (-) 174 | 0.004419 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.004406 | | 1 1 3 2 | 4 6 1 1 | 11 12 | (-) 176 | -0.003043 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004406 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 242 | -0.007057 | | 4 1 1 1 | 1 6 2 1 | 2 6 | (-) 267 | -0.005614 | | 4 1 1 1 | 1 7 1 1 | 1 7 | (+) 274 | -0.002800 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | -0.004242 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003781 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.005395 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.007057 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.005639 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.005002 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.005614 | | 3 1 2 1 | 2 3 1 1 | 4 3 | (-) 245 | 0.007057 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | -0.003758 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | -0.010875 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | 0.002863 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | 0.004569 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | -0.005821 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | 0.003326 | | 3 1 2 1 | 2 6 1 2 | 4 14 | (-) 333 | -0.003118 | | 3 1 2 1 | 1 7 1 2 | 3 15 | (+) 340 | 0.002800 | | 2 1 3 1 | 2 5 1 1 | 7 5 | (-) 264 | 0.005614 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | -0.003569 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | -0.003781 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | 0.005395 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | 0.007057 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | 0.003270 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | 0.005639 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | -0.005002 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | -0.005614 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | -0.002938 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | -0.003915 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | 0.005129 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | -0.002945 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | 0.006280 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003758 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.003569 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.003271 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.003915 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004242 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.010875 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005129 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.002938 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004569 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.002945 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.002863 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.005821 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006280 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003327 | | 3 3 2 3 | 1 3 1 1 | 3 22 | (-) 396 | 0.003118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199592 Printed all double excitations greater than 0.002554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.6262 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7263 % Double Excitation Contribution (+/-): 0.0561 % / 0.2176 % ||T1||/||T2|| : 19.0887 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.695934 | | 3 2 | 2 1 | 4 | | 0.695926 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.012072 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.012073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199726 Printed all double excitations greater than 0.010463 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.4117180886117353 Iter. 1: Coupled cluster CCSD energy : -459.4240655020308850 Iter. 2: Coupled cluster CCSD energy : -459.4263137864006694 Iter. 3: Coupled cluster CCSD energy : -459.4263989264855468 Iter. 4: Coupled cluster CCSD energy : -459.4263901175766023 Iter. 5: Coupled cluster CCSD energy : -459.4263898649942917 Iter. 6: Coupled cluster CCSD energy : -459.4263903857340665 Iter. 7: Coupled cluster CCSD energy : -459.4263903387989103 Iter. 8: Coupled cluster CCSD energy : -459.4263903387651453 CCSD energy converged to within 0.10D-07 is -459.426390338765 Final 2-norm of the CC vector function: 4.10211686D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4117180886 Total CCSD energy: -459.4263903388 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6077667431 16.5381743554 2 0.8149284635 22.1753315244 3 0.8420481122 22.9132947037 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.818623595708118 @@ 1 2 -458.611461875247414 @@ 1 3 -458.584342226589001 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0934 % Double Excitation Contribution : 4.9066 % ||T1||/||T2|| : 4.4023 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.972387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.086742 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.052000 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.069088 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.052000 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.069088 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.044827 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.044827 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.195032 Printed all double excitations greater than 0.044302 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7647 % Double Excitation Contribution : 4.2353 % ||T1||/||T2|| : 4.7551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.889350 | | 2 2 | 1 1 | 17 | | 0.238554 | | 3 3 | 1 1 | 20 | | 0.238554 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.079034 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.042062 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.042062 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.047475 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.045590 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.045590 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.047475 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.045590 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.045590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.195719 Printed all double excitations greater than 0.041160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6023 % Double Excitation Contribution : 2.3977 % ||T1||/||T2|| : 6.3802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.696601 | | 3 3 | 1 1 | 20 | | -0.696601 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 1 | 17 1 | 137 | 0.007491 | | 2 1 2 1 | 2 2 1 1 | 18 2 | 155 | 0.006913 | | 2 1 2 1 | 1 2 1 2 | 17 10 | 146 | 0.010907 | | 2 1 2 1 | 1 3 1 2 | 17 11 | 147 | -0.012510 | | 3 1 3 1 | 1 1 1 1 | 20 1 | 191 | -0.007491 | | 3 1 3 1 | 2 2 1 1 | 21 2 | 212 | -0.006913 | | 3 1 3 1 | 1 2 1 2 | 20 10 | 200 | -0.010907 | | 3 1 3 1 | 1 3 1 2 | 20 11 | 201 | 0.012510 | | 2 2 2 2 | 1 1 1 1 | 17 17 | 153 | -0.026322 | | 2 2 2 2 | 2 1 1 1 | 18 17 | 170 | -0.017118 | | 2 2 2 2 | 2 2 1 1 | 18 18 | 171 | 0.016489 | | 3 3 3 3 | 1 1 1 1 | 20 20 | 210 | 0.026322 | | 3 3 3 3 | 2 1 1 1 | 21 20 | 230 | 0.017118 | | 3 3 3 3 | 2 2 1 1 | 21 21 | 231 | -0.016489 | | 2 2 1 1 | 1 1 1 1 | 1 1 | 254 | -0.011894 | | 2 2 1 1 | 2 1 1 1 | 2 1 | 255 | 0.010390 | | 2 2 1 1 | 2 1 2 1 | 5 1 | 264 | 0.018755 | | 2 2 1 1 | 1 2 2 1 | 4 2 | 261 | 0.009586 | | 2 2 1 1 | 2 1 2 2 | 5 4 | 267 | -0.021301 | | 2 2 1 1 | 3 1 2 2 | 6 4 | 272 | -0.007030 | | 1 2 2 1 | 2 1 1 1 | 8 1 | 282 | -0.014313 | | 1 2 2 1 | 3 1 1 1 | 9 1 | 290 | -0.006636 | | 1 2 2 1 | 4 1 1 1 | 10 1 | 299 | 0.016599 | | 1 2 2 1 | 1 1 1 2 | 7 4 | 278 | -0.007373 | | 1 2 2 1 | 2 1 1 2 | 8 4 | 285 | 0.011925 | | 1 2 2 1 | 4 1 1 2 | 10 4 | 302 | -0.017434 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | 0.012315 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.007358 | | 1 2 2 1 | 3 2 1 2 | 9 5 | 294 | 0.008178 | | 1 2 2 1 | 4 2 1 2 | 10 5 | 303 | 0.007945 | | 1 2 2 1 | 5 2 1 2 | 11 5 | 313 | 0.009576 | | 4 2 3 1 | 1 1 1 1 | 15 1 | 359 | -0.029144 | | 4 2 3 1 | 1 1 1 2 | 15 4 | 362 | 0.020542 | | 1 1 2 2 | 1 1 1 1 | 7 7 | 281 | -0.014496 | | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.028029 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.027752 | | 1 1 2 2 | 4 1 1 1 | 10 7 | 305 | 0.028464 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.018983 | | 1 1 2 2 | 5 2 1 1 | 11 8 | 316 | -0.017718 | | 1 1 2 2 | 5 3 1 1 | 11 9 | 317 | -0.013947 | | 1 1 2 2 | 4 4 1 1 | 10 10 | 308 | 0.013214 | | 1 1 2 2 | 5 4 1 1 | 11 10 | 318 | 0.023871 | | 4 1 3 2 | 1 1 1 1 | 15 7 | 365 | -0.012960 | | 4 1 3 2 | 1 3 1 1 | 15 9 | 367 | -0.007655 | | 4 1 3 2 | 1 5 1 1 | 15 11 | 369 | -0.009158 | | 4 4 3 3 | 1 1 1 1 | 15 15 | 373 | -0.013014 | | 3 3 1 1 | 1 1 1 1 | 1 1 | 374 | 0.011894 | | 3 3 1 1 | 2 1 1 1 | 2 1 | 375 | -0.010390 | | 3 3 1 1 | 2 1 2 1 | 5 1 | 384 | -0.018755 | | 3 3 1 1 | 1 2 2 1 | 4 2 | 381 | -0.009586 | | 3 3 1 1 | 2 1 2 2 | 5 4 | 387 | 0.021301 | | 3 3 1 1 | 3 1 2 2 | 6 4 | 392 | 0.007030 | | 4 3 2 1 | 1 1 1 1 | 7 1 | 395 | 0.029144 | | 4 3 2 1 | 1 1 1 2 | 7 4 | 398 | -0.020542 | | 1 3 3 1 | 2 1 1 1 | 9 1 | 410 | 0.014313 | | 1 3 3 1 | 3 1 1 1 | 10 1 | 419 | 0.006636 | | 1 3 3 1 | 4 1 1 1 | 11 1 | 429 | 0.016599 | | 1 3 3 1 | 1 1 1 2 | 8 4 | 405 | 0.007373 | | 1 3 3 1 | 2 1 1 2 | 9 4 | 413 | -0.011925 | | 1 3 3 1 | 4 1 1 2 | 11 4 | 432 | -0.017434 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.012315 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | 0.007358 | | 1 3 3 1 | 3 2 1 2 | 10 5 | 423 | -0.008178 | | 1 3 3 1 | 4 2 1 2 | 11 5 | 433 | 0.007945 | | 1 3 3 1 | 5 2 1 2 | 12 5 | 444 | -0.009576 | | 4 4 2 2 | 1 1 1 1 | 7 7 | 401 | 0.013014 | | 1 4 3 2 | 1 1 1 1 | 8 7 | 408 | 0.012960 | | 1 4 3 2 | 3 1 1 1 | 10 7 | 425 | 0.007655 | | 1 4 3 2 | 5 1 1 1 | 12 7 | 446 | 0.009158 | | 1 1 3 3 | 1 1 1 1 | 8 8 | 409 | 0.014496 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.028029 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.027752 | | 1 1 3 3 | 4 1 1 1 | 11 8 | 436 | 0.028464 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | -0.018983 | | 1 1 3 3 | 5 2 1 1 | 12 9 | 448 | 0.017718 | | 1 1 3 3 | 5 3 1 1 | 12 10 | 449 | 0.013947 | | 1 1 3 3 | 4 4 1 1 | 11 11 | 439 | -0.013214 | | 1 1 3 3 | 5 4 1 1 | 12 11 | 450 | 0.023871 | | 3 4 2 1 | 1 1 1 1 | 3 1 | 497 | 0.021015 | | 3 4 2 1 | 1 1 1 2 | 3 2 | 498 | -0.018244 | | 2 4 3 1 | 1 1 1 1 | 6 1 | 509 | -0.021015 | | 2 4 3 1 | 1 1 1 2 | 6 2 | 510 | 0.018244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.197588 Printed all double excitations greater than 0.006194 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5946848224 16.1821971869 2 0.7284485483 19.8220933253 3 0.7737093945 21.0537036017 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.831705516338388 @@ 1 2 -458.697941790452376 @@ 1 3 -458.652680944225949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6668 % Double Excitation Contribution (+/-): 0.2211 % / 1.1120 % ||T1||/||T2|| : 8.6029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.982037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.038219 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.026959 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.034219 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.026959 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.034219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023093 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.8221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3668 % Double Excitation Contribution (+/-): 0.1045 % / 0.5287 % ||T1||/||T2|| : 12.5273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.839678 | | 2 2 | 1 1 | 17 | | -0.343527 | | 3 3 | 1 1 | 20 | | -0.343526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.018541 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018192 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.016923 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018192 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.016923 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016189 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016189 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016189 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.199366 Printed all double excitations greater than 0.015914 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4109 % Double Excitation Contribution (+/-): 0.1123 % / 0.4767 % ||T1||/||T2|| : 12.9906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.472923 | | 2 2 | 1 1 | 17 | | 0.599664 | | 3 3 | 1 1 | 20 | | 0.599666 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005583 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004158 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.009911 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.007892 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003391 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003872 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.011822 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003361 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005351 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003250 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006486 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007444 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003138 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003824 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003573 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003540 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005464 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.004995 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.003798 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.010105 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006110 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.012637 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003741 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007199 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006346 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004780 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003660 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006171 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004399 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003703 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005351 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003250 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006486 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007444 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003138 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003824 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003573 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003540 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005464 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.004995 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.003798 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.010105 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006110 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.012637 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003741 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007199 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006346 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004780 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003660 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006171 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004399 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003703 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003455 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011520 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003930 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003930 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.005888 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003455 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003164 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007093 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004733 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.009828 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.007930 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005104 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011731 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005123 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.005824 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.007888 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.005803 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.010850 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003244 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004111 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.006570 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.012120 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005370 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004434 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003824 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011731 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004780 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.010850 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003660 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004434 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.004600 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.004948 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.009416 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.003999 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.004948 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.009416 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010408 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.003999 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003164 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007093 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004733 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.009828 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003824 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011731 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004780 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.010850 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003660 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004434 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.007930 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005104 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011731 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005123 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.005824 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.007888 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.005803 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.010850 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003244 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004111 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.006570 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.012120 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005370 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004434 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.004948 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.009416 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.003999 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.004601 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.004948 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.009416 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.003999 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199410 Printed all double excitations greater than 0.003070 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4247744535 11.5587008557 2 0.6372925363 17.3416120607 3 0.8748755346 23.8065743074 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.001615885305910 @@ 2 2 -458.789097802417757 @@ 2 3 -458.551514804184364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1545 % Double Excitation Contribution : 2.8455 % ||T1||/||T2|| : 5.8433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.983408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.052944 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.036507 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.034159 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.074967 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.037317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5372 % Double Excitation Contribution : 2.4628 % ||T1||/||T2|| : 6.2931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.974017 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.051188 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042150 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.032767 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.031571 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.046066 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.032767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2251 % Double Excitation Contribution : 3.7749 % ||T1||/||T2|| : 5.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.966048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.051875 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.057749 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.046429 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038858 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111846820 11.1889043640 2 0.5854192666 15.9300685865 3 0.8436316377 22.9563846264 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.015205656732292 @@ 2 2 -458.840971072195430 @@ 2 3 -458.582758701020396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1992 % Double Excitation Contribution (+/-): 0.1701 % / 0.6307 % ||T1||/||T2|| : 11.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.991126 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.019113 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.027245 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.031100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4919 % Double Excitation Contribution (+/-): 0.0708 % / 0.4373 % ||T1||/||T2|| : 13.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972366 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.020420 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.016928 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015086 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.016928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0856 % Double Excitation Contribution (+/-): 0.1339 % / 0.7805 % ||T1||/||T2|| : 10.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.962882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.029386 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.023486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019125 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4247744535 11.5587008557 2 0.6372925363 17.3416120607 3 0.8748755346 23.8065743074 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.001615885305910 @@ 3 2 -458.789097802417757 @@ 3 3 -458.551514804184364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1545 % Double Excitation Contribution : 2.8455 % ||T1||/||T2|| : 5.8433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.983408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.036507 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.052944 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.034159 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.074967 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.037317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197134 Printed all double excitations greater than 0.033737 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5372 % Double Excitation Contribution : 2.4628 % ||T1||/||T2|| : 6.2931 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.974017 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.046066 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042150 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.031571 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.032767 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.051188 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.032767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197522 Printed all double excitations greater than 0.031387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.8066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2251 % Double Excitation Contribution : 3.7749 % ||T1||/||T2|| : 5.0488 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.966048 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.051875 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.057749 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.046429 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.196189 Printed all double excitations greater than 0.038858 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4111846820 11.1889043640 2 0.5854192666 15.9300685865 3 0.8436316377 22.9563846264 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.015205656732292 @@ 3 2 -458.840971072195430 @@ 3 3 -458.582758701020396 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1992 % Double Excitation Contribution (+/-): 0.1701 % / 0.6307 % ||T1||/||T2|| : 11.1299 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.991126 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.027245 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.031100 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.019113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.199198 Printed all double excitations greater than 0.017897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4919 % Double Excitation Contribution (+/-): 0.0708 % / 0.4373 % ||T1||/||T2|| : 13.9934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972366 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.020420 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015086 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.016928 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.016928 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199491 Printed all double excitations greater than 0.014256 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0856 % Double Excitation Contribution (+/-): 0.1339 % / 0.7805 % ||T1||/||T2|| : 10.4094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.962882 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.029386 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.023486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.199083 Printed all double excitations greater than 0.019125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8405429362 22.8723367813 2 0.8420480463 22.9132929101 3 0.9418875422 25.6300637932 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.585847402587945 @@ 4 2 -458.584342292500935 @@ 4 3 -458.484502796572087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8723 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3149 % Double Excitation Contribution : 2.6851 % ||T1||/||T2|| : 6.0201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693977 | | 3 2 | 1 1 | 3 | | -0.693975 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007444 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.019961 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007444 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009909 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.009909 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023372 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007377 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.019961 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023372 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007377 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.006586 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014286 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015113 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007729 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030264 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030264 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012404 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021619 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021619 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.007915 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.007880 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010679 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030265 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021619 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.006586 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014286 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015113 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012404 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007915 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007729 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.007880 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030265 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021619 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010679 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029410 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.014465 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007071 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029410 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.018722 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.024680 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.014464 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007071 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029410 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029410 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.018722 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.006827 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018722 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.018722 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.024680 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.006827 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.024680 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.024680 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.021443 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019088 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.007877 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.021443 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011580 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019088 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.021443 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.022622 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007264 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.006945 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.013628 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019088 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.021443 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011555 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011580 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019088 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.011931 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.022622 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008206 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.013628 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011555 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.022622 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.007877 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.022622 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.011931 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.006945 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008206 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007264 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.013628 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.013628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.197297 Printed all double excitations greater than 0.006555 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2585 % Double Excitation Contribution : 2.7415 % ||T1||/||T2|| : 5.9562 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.695379 | | 3 2 | 1 1 | 3 | | 0.695366 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.023747 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.010371 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | 0.018722 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.010371 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.009569 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | 0.009569 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | -0.021263 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | -0.007017 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.018722 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.021263 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007017 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | -0.007360 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | 0.012292 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | -0.014288 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | -0.006623 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | 0.029092 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | -0.016569 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | 0.011903 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | -0.020506 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | 0.017403 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.007345 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | 0.008163 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | 0.009559 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.007932 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.016569 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.017403 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | -0.007932 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007360 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.012293 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.014288 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.011904 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.007345 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.006624 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008164 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.029093 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.020507 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.009559 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | -0.028415 | | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.028948 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.027984 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | -0.027708 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | -0.012935 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | 0.018950 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | -0.023829 | | 1 1 3 2 | 8 1 1 1 | 15 7 | 105 | 0.026381 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.027983 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.027708 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.012936 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.028416 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | -0.017687 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.018950 | | 1 1 3 2 | 2 4 1 1 | 9 10 | 144 | -0.010890 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.007641 | | 1 1 3 2 | 4 4 1 1 | 11 10 | 146 | -0.013922 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | -0.007641 | | 1 1 3 2 | 3 5 1 1 | 10 11 | 160 | 0.025982 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | -0.009142 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.017687 | | 1 1 3 2 | 2 6 1 1 | 9 12 | 174 | -0.013922 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.009142 | | 1 1 3 2 | 4 6 1 1 | 11 12 | 176 | 0.008313 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.023829 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.009096 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.020978 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.012488 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.018211 | | 3 1 2 1 | 3 6 1 1 | 5 6 | 270 | 0.007478 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | -0.032212 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.006901 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | 0.014700 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | 0.020978 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | 0.010887 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.012488 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | -0.018211 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.010905 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | -0.020337 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.008580 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | 0.018219 | | 2 1 3 1 | 2 6 1 2 | 7 14 | 336 | 0.007478 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010888 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.020337 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.009096 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.032212 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.010906 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008580 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.006901 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.018219 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.006623 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4179 % Double Excitation Contribution : 2.5821 % ||T1||/||T2|| : 6.1423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694875 | | 3 2 | 2 1 | 4 | | -0.694876 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032140 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032140 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032140 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197401 Printed all double excitations greater than 0.032138 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8057279503 21.9249728247 2 0.8415181571 22.8988738912 3 0.9015679999 24.5329132367 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.620662388452104 @@ 4 2 -458.584872181713706 @@ 4 3 -458.524822338866272 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.9250 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4012 % Double Excitation Contribution (+/-): 0.0925 % / 0.5064 % ||T1||/||T2|| : 12.8836 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699751 | | 3 2 | 1 1 | 3 | | 0.699751 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003489 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009463 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003489 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004805 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004571 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004805 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.010868 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003561 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004571 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009463 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.010868 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003561 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003469 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003314 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.006714 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.008870 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006168 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007498 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006426 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.005084 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.014790 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003459 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006275 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005151 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.007884 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003967 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004691 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010798 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003283 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.003991 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003873 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005008 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.005084 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.014790 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003459 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004691 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010798 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003469 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003314 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.006714 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.008870 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006275 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003283 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006168 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005151 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.003991 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007498 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.007884 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003873 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006426 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005008 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003967 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007157 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.007401 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.003872 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012562 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.014404 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003537 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004655 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004849 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.007402 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.003872 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.014404 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007157 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009479 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003591 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003537 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009479 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007726 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012152 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004655 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003591 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009028 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012152 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004849 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.004822 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003930 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004403 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.010899 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006159 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006638 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009558 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003865 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003143 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.011974 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004304 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004458 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006555 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003295 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003642 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004091 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003127 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003930 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004403 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.010899 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005570 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006159 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006638 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009558 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003699 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003684 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005840 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005312 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003864 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006676 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003865 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003143 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004091 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003127 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005570 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005840 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.004822 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.011974 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005312 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003699 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003684 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004458 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003864 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004304 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006555 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003295 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006676 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199400 Printed all double excitations greater than 0.003095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1511 % Double Excitation Contribution (+/-): 0.1226 % / 0.7263 % ||T1||/||T2|| : 10.8076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700973 | | 3 2 | 1 1 | 3 | | -0.700973 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.019029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.5329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4868 % Double Excitation Contribution (+/-): 0.0640 % / 0.4492 % ||T1||/||T2|| : 13.9231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696407 | | 3 2 | 2 1 | 4 | | 0.696407 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016551 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.199486 Printed all double excitations greater than 0.014328 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 529 Total number of amplitudes in ccsd : 551 Iter. 1: Coupled cluster RSTAR energy : -459.4263903387651453 Iter. 1: Coupled cluster CC3 energy : -459.4282288122967088 Iter. 2: Coupled cluster CC3 energy : -459.4283546345479294 Iter. 3: Coupled cluster CC3 energy : -459.4283690073730781 Iter. 4: Coupled cluster CC3 energy : -459.4283691574368618 Iter. 5: Coupled cluster CC3 energy : -459.4283692782051389 Iter. 6: Coupled cluster CC3 energy : -459.4283692607834269 Iter. 7: Coupled cluster CC3 energy : -459.4283692574463203 CC3 energy converged to within 0.10D-07 is -459.428369257446 Final 2-norm of the CC vector function: 1.72490842D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4263903388 Total CC3 energy: -459.4283692574 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 551 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.842048 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6066799820 16.5086020825 2 0.8137059782 22.1420660060 3 0.8398665579 22.8539315925 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.821689275454958 @@ 1 2 -458.614663279271952 @@ 1 3 -458.588502699531773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4913 % Double Excitation Contribution : 5.5087 % ||T1||/||T2|| : 4.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.092107 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056668 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073384 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056668 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073384 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047401 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4424 % Double Excitation Contribution : 4.5576 % ||T1||/||T2|| : 4.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.885999 | | 2 2 | 1 1 | 17 | | 0.241942 | | 3 3 | 1 1 | 20 | | 0.241942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.082271 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043570 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043570 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049182 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.047165 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.047165 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049182 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.047165 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.047165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2983 % Double Excitation Contribution : 2.7017 % ||T1||/||T2|| : 6.0011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695435 | | 3 3 | 1 1 | 20 | | -0.695435 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.035297 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.032905 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.035297 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.032905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032874 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= 0.839867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606680 16.508610 2 0.813707 22.142093 3 0.839868 22.853980 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -458.588500904613113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4913 % Double Excitation Contribution : 5.5087 % ||T1||/||T2|| : 4.1416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969293 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.092107 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056668 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073384 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056668 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073384 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047401 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194413 Printed all double excitations greater than 0.046941 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4424 % Double Excitation Contribution : 4.5576 % ||T1||/||T2|| : 4.5762 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.885999 | | 2 2 | 1 1 | 17 | | 0.241942 | | 3 3 | 1 1 | 20 | | 0.241942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.082271 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043570 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043570 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049182 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.047165 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.047165 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049182 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.047165 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.047165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195389 Printed all double excitations greater than 0.042697 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2983 % Double Excitation Contribution : 2.7017 % ||T1||/||T2|| : 6.0011 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 17 | | 0.695435 | | 3 3 | 1 1 | 20 | | -0.695435 | +-----------------------------------------------------------------------------+ | 1 1 2 2 | 2 1 1 1 | 8 7 | 288 | -0.035297 | | 1 1 2 2 | 3 1 1 1 | 9 7 | 296 | -0.032905 | | 1 1 3 3 | 2 1 1 1 | 9 8 | 417 | 0.035297 | | 1 1 3 3 | 3 1 1 1 | 10 8 | 426 | 0.032905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197280 Printed all double excitations greater than 0.032874 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= 0.813707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606695 16.509020 2 0.813723 22.142520 Converged root to diff. -0.000016 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.614646599938226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4968 % Double Excitation Contribution : 5.5032 % ||T1||/||T2|| : 4.1438 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969321 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.092058 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056620 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073350 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056620 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073350 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047381 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047381 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.194419 Printed all double excitations greater than 0.046918 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4450 % Double Excitation Contribution : 4.5550 % ||T1||/||T2|| : 4.5775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.886022 | | 2 2 | 1 1 | 17 | | 0.241930 | | 3 3 | 1 1 | 20 | | 0.241930 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | 65 | -0.082248 | | 2 1 2 1 | 2 2 1 2 | 18 10 | 163 | -0.043555 | | 3 1 3 1 | 2 2 1 2 | 21 10 | 220 | -0.043555 | | 1 2 2 1 | 2 2 1 2 | 8 5 | 286 | -0.049167 | | 1 1 2 2 | 4 2 1 1 | 10 8 | 306 | -0.047151 | | 4 1 3 2 | 1 2 1 1 | 15 8 | 366 | 0.047151 | | 1 3 3 1 | 2 2 1 2 | 9 5 | 414 | -0.049167 | | 1 4 3 2 | 2 1 1 1 | 9 7 | 416 | 0.047151 | | 1 1 3 3 | 4 2 1 1 | 11 9 | 437 | 0.047151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.195392 Printed all double excitations greater than 0.042685 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.606695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.606788 16.511546 Converged root to diff. -0.000093 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.821581102103039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.5115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5390 % Double Excitation Contribution : 5.4610 % ||T1||/||T2|| : 4.1607 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.969537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | 64 | -0.091726 | | 2 1 2 1 | 1 1 1 2 | 17 9 | 145 | -0.056274 | | 2 1 2 1 | 2 1 1 2 | 18 9 | 162 | -0.073072 | | 3 1 3 1 | 1 1 1 2 | 20 9 | 199 | -0.056274 | | 3 1 3 1 | 2 1 1 2 | 21 9 | 219 | -0.073072 | | 1 2 2 1 | 1 2 1 2 | 7 5 | 279 | -0.047206 | | 1 3 3 1 | 1 2 1 2 | 8 5 | 406 | -0.047206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.194462 Printed all double excitations greater than 0.046738 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1080 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.773709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5938382305 16.1591602496 2 0.7273318356 19.7917060261 3 0.7724393898 21.0191450142 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -458.834531026914760 @@ 1 2 -458.701037421866829 @@ 1 3 -458.655929867667794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5059 % Double Excitation Contribution (+/-): 0.2480 % / 1.2461 % ||T1||/||T2|| : 8.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040650 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029236 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036316 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029236 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3336 % Double Excitation Contribution (+/-): 0.1091 % / 0.5573 % ||T1||/||T2|| : 12.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.834909 | | 2 2 | 1 1 | 17 | | -0.349359 | | 3 3 | 1 1 | 20 | | -0.349358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019114 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018590 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017411 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018590 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017411 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016565 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016565 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016565 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3720 % Double Excitation Contribution (+/-): 0.1175 % / 0.5105 % ||T1||/||T2|| : 12.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.477246 | | 2 2 | 1 1 | 17 | | 0.598033 | | 3 3 | 1 1 | 20 | | 0.598034 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005813 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004357 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010247 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.008151 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003418 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003960 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012303 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003438 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005496 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003389 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006687 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007689 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003204 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003738 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003986 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003995 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005682 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005229 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004225 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.010504 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006404 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013281 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003777 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007500 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006590 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004726 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003719 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006319 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004417 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003827 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005496 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003389 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006687 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007689 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003204 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003738 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003986 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003995 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005682 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005229 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004225 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.010504 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006404 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013281 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003777 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007500 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006590 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004726 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003719 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006319 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004417 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003827 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003413 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011722 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003996 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003996 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006118 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003413 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003228 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007225 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004872 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010072 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008092 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005189 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011909 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005259 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006072 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008383 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.005937 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011050 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003333 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004085 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007176 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.012617 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005606 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004467 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003738 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011909 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004726 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011050 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003719 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004467 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005089 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.005411 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.009826 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004222 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.005411 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.009826 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010558 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004222 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003228 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007225 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004872 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010072 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003738 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011909 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004726 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011050 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003719 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004467 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008092 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005189 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011909 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005259 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006072 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008383 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.005937 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011050 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003333 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004085 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007176 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.012617 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005606 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004467 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.005411 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.009826 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004222 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005089 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.005411 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.009826 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004222 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003170 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= 0.772439 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593837 16.159137 2 0.727332 19.791716 3 0.772440 21.019156 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 -458.655929451655027 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5059 % Double Excitation Contribution (+/-): 0.2480 % / 1.2461 % ||T1||/||T2|| : 8.1198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981136 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040650 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029236 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036316 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029236 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198500 Printed all double excitations greater than 0.024446 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3336 % Double Excitation Contribution (+/-): 0.1091 % / 0.5573 % ||T1||/||T2|| : 12.2090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.834912 | | 2 2 | 1 1 | 17 | | -0.349356 | | 3 3 | 1 1 | 20 | | -0.349355 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019114 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018590 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017411 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018590 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017411 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016565 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016565 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016565 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199332 Printed all double excitations greater than 0.016327 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3720 % Double Excitation Contribution (+/-): 0.1175 % / 0.5105 % ||T1||/||T2|| : 12.5794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.477244 | | 2 2 | 1 1 | 17 | | 0.598034 | | 3 3 | 1 1 | 20 | | 0.598035 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 1 | 10 1 | (-) 46 | -0.005813 | | 1 1 1 1 | 1 2 2 1 | 9 2 | (-) 38 | 0.004357 | | 1 1 1 1 | 2 2 2 1 | 10 2 | (-) 47 | 0.010247 | | 1 1 1 1 | 3 2 2 1 | 11 2 | (-) 57 | 0.008151 | | 1 1 1 1 | 8 2 2 1 | 16 2 | (-) 122 | -0.003418 | | 1 1 1 1 | 4 4 2 1 | 12 4 | (-) 70 | -0.003960 | | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.012303 | | 1 1 1 1 | 6 3 2 2 | 14 11 | (-) 102 | -0.003438 | | 2 1 2 1 | 1 1 1 1 | 17 1 | (+) 137 | 0.005496 | | 2 1 2 1 | 2 1 1 1 | 18 1 | (-) 154 | -0.003389 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (+) 155 | 0.006687 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.007689 | | 2 1 2 1 | 2 3 1 1 | 18 3 | (-) 156 | 0.003204 | | 2 1 2 1 | 1 4 1 1 | 17 4 | (+) 140 | -0.003738 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (+) 145 | 0.003986 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | 0.003995 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (+) 162 | -0.005682 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.005230 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (+) 146 | -0.004225 | | 2 1 2 1 | 1 2 1 2 | 17 10 | (-) 146 | -0.010504 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (+) 163 | 0.006404 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.013281 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (+) 147 | -0.003777 | | 2 1 2 1 | 1 3 1 2 | 17 11 | (-) 147 | 0.007500 | | 2 1 2 1 | 2 3 1 2 | 18 11 | (-) 164 | -0.006590 | | 2 1 2 1 | 1 4 1 2 | 17 12 | (+) 148 | 0.004726 | | 2 1 2 1 | 2 4 1 2 | 18 12 | (+) 165 | -0.003719 | | 2 1 2 1 | 2 5 1 2 | 18 13 | (+) 166 | -0.006319 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (+) 167 | 0.004417 | | 2 1 2 1 | 2 6 1 2 | 18 14 | (-) 167 | 0.003827 | | 3 1 3 1 | 1 1 1 1 | 20 1 | (+) 191 | 0.005496 | | 3 1 3 1 | 2 1 1 1 | 21 1 | (-) 211 | -0.003389 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (+) 212 | 0.006687 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.007689 | | 3 1 3 1 | 2 3 1 1 | 21 3 | (-) 213 | 0.003204 | | 3 1 3 1 | 1 4 1 1 | 20 4 | (+) 194 | 0.003738 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (+) 199 | 0.003986 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | 0.003995 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (+) 219 | -0.005682 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.005230 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (+) 200 | -0.004225 | | 3 1 3 1 | 1 2 1 2 | 20 10 | (-) 200 | -0.010504 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (+) 220 | 0.006404 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.013281 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (+) 201 | -0.003777 | | 3 1 3 1 | 1 3 1 2 | 20 11 | (-) 201 | 0.007500 | | 3 1 3 1 | 2 3 1 2 | 21 11 | (-) 221 | -0.006590 | | 3 1 3 1 | 1 4 1 2 | 20 12 | (+) 202 | -0.004726 | | 3 1 3 1 | 2 4 1 2 | 21 12 | (+) 222 | 0.003719 | | 3 1 3 1 | 2 5 1 2 | 21 13 | (+) 223 | -0.006319 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (+) 224 | 0.004417 | | 3 1 3 1 | 2 6 1 2 | 21 14 | (-) 224 | 0.003827 | | 2 2 2 2 | 3 1 1 1 | 19 17 | (-) 188 | 0.003413 | | 3 2 3 2 | 1 1 1 1 | 20 17 | (+) 207 | -0.011722 | | 3 2 3 2 | 2 1 1 1 | 21 17 | (+) 227 | -0.003996 | | 3 2 3 2 | 1 2 1 1 | 20 18 | (+) 208 | -0.003996 | | 3 2 3 2 | 2 2 1 1 | 21 18 | (+) 228 | 0.006118 | | 3 3 3 3 | 3 1 1 1 | 22 20 | (-) 251 | 0.003413 | | 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 255 | 0.003228 | | 2 2 1 1 | 2 1 2 1 | 5 1 | (-) 264 | 0.007225 | | 2 2 1 1 | 1 2 2 1 | 4 2 | (-) 261 | -0.004872 | | 2 2 1 1 | 2 1 2 2 | 5 4 | (-) 267 | -0.010072 | | 1 2 2 1 | 2 1 1 1 | 8 1 | (-) 282 | -0.008092 | | 1 2 2 1 | 3 1 1 1 | 9 1 | (-) 290 | -0.005189 | | 1 2 2 1 | 4 1 1 1 | 10 1 | (-) 299 | 0.011909 | | 1 2 2 1 | 5 1 1 1 | 11 1 | (-) 309 | 0.005259 | | 1 2 2 1 | 2 2 1 1 | 8 2 | (-) 283 | -0.006072 | | 1 2 2 1 | 2 1 1 2 | 8 4 | (-) 285 | 0.008383 | | 1 2 2 1 | 3 1 1 2 | 9 4 | (-) 293 | 0.005937 | | 1 2 2 1 | 4 1 1 2 | 10 4 | (-) 302 | -0.011050 | | 1 2 2 1 | 5 1 1 2 | 11 4 | (-) 312 | -0.003333 | | 1 2 2 1 | 6 1 1 2 | 12 4 | (-) 323 | 0.004085 | | 1 2 2 1 | 1 2 1 2 | 7 5 | (-) 279 | -0.007176 | | 1 2 2 1 | 2 2 1 2 | 8 5 | (-) 286 | 0.012617 | | 1 2 2 1 | 5 2 1 2 | 11 5 | (-) 313 | -0.005606 | | 1 2 2 1 | 4 3 1 2 | 10 6 | (-) 304 | 0.004467 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (+) 359 | -0.003738 | | 4 2 3 1 | 1 1 1 1 | 15 1 | (-) 359 | -0.011909 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (+) 362 | 0.004726 | | 4 2 3 1 | 1 1 1 2 | 15 4 | (-) 362 | 0.011050 | | 4 2 3 1 | 1 2 1 2 | 15 5 | (+) 363 | -0.003719 | | 4 2 3 1 | 1 3 1 2 | 15 6 | (-) 364 | -0.004467 | | 1 1 2 2 | 2 1 1 1 | 8 7 | (-) 288 | -0.005089 | | 1 1 2 2 | 4 1 1 1 | 10 7 | (-) 305 | 0.005411 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.009826 | | 1 1 2 2 | 5 4 1 1 | 11 10 | (-) 318 | -0.004222 | | 4 1 3 2 | 1 1 1 1 | 15 7 | (-) 365 | -0.005411 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.009826 | | 4 1 3 2 | 1 4 1 1 | 15 10 | (+) 368 | -0.010558 | | 4 1 3 2 | 1 5 1 1 | 15 11 | (-) 369 | -0.004222 | | 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 375 | 0.003228 | | 3 3 1 1 | 2 1 2 1 | 5 1 | (-) 384 | 0.007225 | | 3 3 1 1 | 1 2 2 1 | 4 2 | (-) 381 | -0.004872 | | 3 3 1 1 | 2 1 2 2 | 5 4 | (-) 387 | -0.010072 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (+) 395 | -0.003738 | | 4 3 2 1 | 1 1 1 1 | 7 1 | (-) 395 | -0.011909 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (+) 398 | 0.004726 | | 4 3 2 1 | 1 1 1 2 | 7 4 | (-) 398 | 0.011050 | | 4 3 2 1 | 1 2 1 2 | 7 5 | (+) 399 | -0.003719 | | 4 3 2 1 | 1 3 1 2 | 7 6 | (-) 400 | -0.004467 | | 1 3 3 1 | 2 1 1 1 | 9 1 | (-) 410 | -0.008092 | | 1 3 3 1 | 3 1 1 1 | 10 1 | (-) 419 | -0.005189 | | 1 3 3 1 | 4 1 1 1 | 11 1 | (-) 429 | -0.011909 | | 1 3 3 1 | 5 1 1 1 | 12 1 | (-) 440 | 0.005259 | | 1 3 3 1 | 2 2 1 1 | 9 2 | (-) 411 | -0.006072 | | 1 3 3 1 | 2 1 1 2 | 9 4 | (-) 413 | 0.008383 | | 1 3 3 1 | 3 1 1 2 | 10 4 | (-) 422 | 0.005937 | | 1 3 3 1 | 4 1 1 2 | 11 4 | (-) 432 | 0.011050 | | 1 3 3 1 | 5 1 1 2 | 12 4 | (-) 443 | -0.003333 | | 1 3 3 1 | 6 1 1 2 | 13 4 | (-) 455 | 0.004085 | | 1 3 3 1 | 1 2 1 2 | 8 5 | (-) 406 | -0.007176 | | 1 3 3 1 | 2 2 1 2 | 9 5 | (-) 414 | 0.012617 | | 1 3 3 1 | 5 2 1 2 | 12 5 | (-) 444 | -0.005606 | | 1 3 3 1 | 4 3 1 2 | 11 6 | (-) 434 | -0.004467 | | 1 4 3 2 | 1 1 1 1 | 8 7 | (-) 408 | 0.005411 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.009826 | | 1 4 3 2 | 5 1 1 1 | 12 7 | (-) 446 | 0.004222 | | 1 1 3 3 | 2 1 1 1 | 9 8 | (-) 417 | -0.005089 | | 1 1 3 3 | 4 1 1 1 | 11 8 | (-) 436 | -0.005411 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.009826 | | 1 1 3 3 | 5 4 1 1 | 12 11 | (-) 450 | 0.004222 | | 4 4 1 1 | 1 1 2 1 | 2 1 | (-) 495 | -0.003960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.199371 Printed all double excitations greater than 0.003170 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= 0.727332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593854 16.159591 2 0.727346 19.792089 Converged root to diff. -0.000014 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -458.701023357742486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5083 % Double Excitation Contribution (+/-): 0.2475 % / 1.2442 % ||T1||/||T2|| : 8.1263 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981151 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040618 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029201 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036290 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029201 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198503 Printed all double excitations greater than 0.024427 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3336 % Double Excitation Contribution (+/-): 0.1091 % / 0.5573 % ||T1||/||T2|| : 12.2094 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 10 | | 0.834911 | | 2 2 | 1 1 | 17 | | -0.349358 | | 3 3 | 1 1 | 20 | | -0.349357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 2 2 2 | 11 10 | (-) 65 | -0.019114 | | 2 1 2 1 | 2 2 1 1 | 18 2 | (-) 155 | 0.018590 | | 2 1 2 1 | 2 2 1 2 | 18 10 | (-) 163 | -0.017410 | | 3 1 3 1 | 2 2 1 1 | 21 2 | (-) 212 | 0.018590 | | 3 1 3 1 | 2 2 1 2 | 21 10 | (-) 220 | -0.017410 | | 1 1 2 2 | 4 2 1 1 | 10 8 | (-) 306 | -0.016565 | | 4 1 3 2 | 1 2 1 1 | 15 8 | (-) 366 | 0.016565 | | 1 4 3 2 | 2 1 1 1 | 9 7 | (-) 416 | -0.016565 | | 1 1 3 3 | 4 2 1 1 | 11 9 | (-) 437 | 0.016565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.199333 Printed all double excitations greater than 0.016326 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.593854 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.593901 16.160878 Converged root to diff. -0.000047 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -458.834467899174570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.1609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5149 % Double Excitation Contribution (+/-): 0.2463 % / 1.2388 % ||T1||/||T2|| : 8.1448 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 9 | | 0.981193 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 11 9 | (-) 64 | -0.040524 | | 2 1 2 1 | 1 1 1 2 | 17 9 | (-) 145 | -0.029102 | | 2 1 2 1 | 2 1 1 2 | 18 9 | (-) 162 | -0.036209 | | 3 1 3 1 | 1 1 1 2 | 20 9 | (-) 199 | -0.029102 | | 3 1 3 1 | 2 1 1 2 | 21 9 | (-) 219 | -0.036209 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198509 Printed all double excitations greater than 0.024373 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.874876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4236127498 11.5270892920 2 0.6352293171 17.2854690097 3 0.8735980417 23.7718119579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.004756507611660 @@ 2 2 -458.793139940321851 @@ 2 3 -458.554771215739777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8837 % Double Excitation Contribution : 3.1163 % ||T1||/||T2|| : 5.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.057014 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038892 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036596 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.079175 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3984 % Double Excitation Contribution : 2.6016 % ||T1||/||T2|| : 6.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053217 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043039 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033202 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032354 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048046 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9211 % Double Excitation Contribution : 4.0789 % ||T1||/||T2|| : 4.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.964081 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054408 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.040928 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.059868 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.047983 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040393 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= 0.873598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423613 11.527101 2 0.635230 17.285498 3 0.873599 23.771827 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.554770659113160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8837 % Double Excitation Contribution : 3.1163 % ||T1||/||T2|| : 5.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982030 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.057014 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038892 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036596 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.079175 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3984 % Double Excitation Contribution : 2.6016 % ||T1||/||T2|| : 6.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973383 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053217 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.043039 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033202 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032354 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.048046 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9211 % Double Excitation Contribution : 4.0789 % ||T1||/||T2|| : 4.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.964082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.054408 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | -0.040928 | | 1 1 2 1 | 1 5 1 2 | 7 13 | 187 | 0.059868 | | 1 1 2 1 | 7 5 1 2 | 13 13 | 193 | -0.047983 | | 1 1 2 1 | 8 5 1 2 | 14 13 | 194 | 0.043857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040393 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= 0.635230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423732 11.530347 2 0.635423 17.290728 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= 0.635423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423732 11.530346 2 0.635422 17.290724 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.792946826517550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9059 % Double Excitation Contribution : 3.0941 % ||T1||/||T2|| : 5.5964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982145 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.056654 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038698 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036409 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.078815 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4086 % Double Excitation Contribution : 2.5914 % ||T1||/||T2|| : 6.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.973436 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 3 2 2 | 6 11 | 156 | -0.053083 | | 2 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.042972 | | 2 1 1 1 | 2 6 2 2 | 5 14 | 200 | 0.033169 | | 1 1 2 1 | 2 7 1 1 | 8 7 | 98 | -0.032301 | | 1 1 2 1 | 8 3 1 2 | 14 11 | 164 | 0.047873 | | 1 3 2 3 | 4 2 1 1 | 10 21 | 310 | -0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032196 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423828 11.532955 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.004540940398840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution : 3.0773 % ||T1||/||T2|| : 5.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.982230 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | 152 | -0.056383 | | 1 1 2 1 | 7 1 1 2 | 13 9 | 133 | 0.038549 | | 1 1 2 1 | 2 2 1 2 | 8 10 | 143 | -0.036281 | | 1 1 2 1 | 8 2 1 2 | 14 10 | 149 | -0.078535 | | 4 1 3 1 | 1 2 1 2 | 15 10 | 150 | -0.038706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.843632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4101519867 11.1608032934 2 0.5838092281 15.8862572125 3 0.8426937673 22.9308638737 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -459.018217270788455 @@ 2 2 -458.844560029297384 @@ 2 3 -458.585675490132871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1217 % Double Excitation Contribution (+/-): 0.1872 % / 0.6910 % ||T1||/||T2|| : 10.6235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020735 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.029281 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018916 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021123 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017150 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015453 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0072 % Double Excitation Contribution (+/-): 0.1447 % / 0.8481 % ||T1||/||T2|| : 9.9864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.962021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030697 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.020441 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.024399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 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= 0.842694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410152 11.160801 2 0.583810 15.886272 3 0.842694 22.930864 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -458.585675470629212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1217 % Double Excitation Contribution (+/-): 0.1872 % / 0.6910 % ||T1||/||T2|| : 10.6235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990736 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020735 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.029281 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018916 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021123 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017150 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015453 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0072 % Double Excitation Contribution (+/-): 0.1447 % / 0.8481 % ||T1||/||T2|| : 9.9864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.962021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | -0.030697 | | 1 1 2 1 | 8 3 1 2 | 14 11 | (-) 164 | 0.020441 | | 1 1 2 1 | 1 5 1 2 | 7 13 | (-) 187 | -0.024399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019927 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= 0.583810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410271 11.164055 2 0.583990 15.891188 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= 0.583990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410271 11.164055 2 0.583990 15.891185 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -458.844378931352651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1283 % Double Excitation Contribution (+/-): 0.1857 % / 0.6860 % ||T1||/||T2|| : 10.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020585 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.029111 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018814 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4699 % Double Excitation Contribution (+/-): 0.0727 % / 0.4574 % ||T1||/||T2|| : 13.6982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.972373 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.021071 | | 2 1 1 1 | 2 6 2 2 | 5 14 | (-) 200 | 0.017131 | | 1 1 2 1 | 2 7 1 1 | 8 7 | (-) 98 | -0.015427 | | 1 3 2 3 | 4 2 1 1 | 10 21 | (-) 310 | -0.017131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014562 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410345 11.166067 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -459.018023827757304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1324 % Double Excitation Contribution (+/-): 0.1848 % / 0.6827 % ||T1||/||T2|| : 10.6895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.990792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 11 | (+) 152 | -0.020486 | | 2 1 1 1 | 2 3 1 2 | 2 11 | (-) 152 | 0.028992 | | 2 1 1 1 | 2 5 2 2 | 5 13 | (+) 185 | 0.018755 | | 1 1 2 1 | 8 2 1 2 | 14 10 | (-) 149 | 0.032605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018629 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 465 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.874876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4236127498 11.5270892920 2 0.6352293171 17.2854690097 3 0.8735980417 23.7718119579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.004756507611660 @@ 3 2 -458.793139940321851 @@ 3 3 -458.554771215739777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8837 % Double Excitation Contribution : 3.1163 % ||T1||/||T2|| : 5.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038892 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057014 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036596 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.079175 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3984 % Double Excitation Contribution : 2.6016 % ||T1||/||T2|| : 6.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048046 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043039 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032354 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033202 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053217 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9211 % Double Excitation Contribution : 4.0789 % ||T1||/||T2|| : 4.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.964081 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.040928 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054408 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.059868 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.047983 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040393 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= 0.873598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423613 11.527101 2 0.635230 17.285498 3 0.873599 23.771827 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.554770659113160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8837 % Double Excitation Contribution : 3.1163 % ||T1||/||T2|| : 5.5758 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982030 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038892 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.057014 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036596 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.079175 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196859 Printed all double excitations greater than 0.035306 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3984 % Double Excitation Contribution : 2.6016 % ||T1||/||T2|| : 6.1186 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973383 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.048046 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.043039 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032354 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033202 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053217 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033202 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197381 Printed all double excitations greater than 0.032259 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9211 % Double Excitation Contribution : 4.0789 % ||T1||/||T2|| : 4.8493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.964082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | -0.040928 | | 1 1 3 1 | 6 6 1 2 | 13 14 | 208 | 0.054408 | | 1 1 3 1 | 7 6 1 2 | 14 14 | 209 | 0.059868 | | 1 1 3 1 | 1 7 1 2 | 8 15 | 218 | -0.047983 | | 1 1 3 1 | 2 7 1 2 | 9 15 | 219 | 0.043857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.195879 Printed all double excitations greater than 0.040393 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= 0.635230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423732 11.530347 2 0.635423 17.290728 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= 0.635423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423732 11.530346 2 0.635422 17.290724 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.792946826517550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9059 % Double Excitation Contribution : 3.0941 % ||T1||/||T2|| : 5.5964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982145 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038698 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.056654 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036409 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.078815 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.196882 Printed all double excitations greater than 0.035180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4086 % Double Excitation Contribution : 2.5914 % ||T1||/||T2|| : 6.1310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.973436 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | 186 | 0.047873 | | 3 1 1 1 | 1 6 1 2 | 1 14 | 196 | -0.042972 | | 1 1 3 1 | 1 7 1 1 | 8 7 | 98 | -0.032301 | | 1 1 3 1 | 7 1 1 2 | 14 9 | 134 | -0.033169 | | 1 1 3 1 | 6 4 1 2 | 13 12 | 178 | -0.053083 | | 1 1 3 1 | 5 7 1 2 | 12 15 | 222 | -0.033169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.197392 Printed all double excitations greater than 0.032196 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.423732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.423828 11.532955 Converged root to diff. -0.000096 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.004540940398840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.5330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9227 % Double Excitation Contribution : 3.0773 % ||T1||/||T2|| : 5.6122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.982230 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 2 2 | 5 11 | 155 | 0.038549 | | 3 1 1 1 | 3 4 2 2 | 6 12 | 171 | -0.056383 | | 1 1 3 1 | 8 3 1 2 | 15 11 | 165 | -0.036281 | | 1 1 3 1 | 2 4 1 2 | 9 12 | 174 | -0.078535 | | 1 1 3 1 | 3 4 1 2 | 10 12 | 175 | -0.038706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.196899 Printed all double excitations greater than 0.035084 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 915 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.843632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4101519867 11.1608032934 2 0.5838092281 15.8862572125 3 0.8426937673 22.9308638737 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -459.018217270788455 @@ 3 2 -458.844560029297384 @@ 3 3 -458.585675490132871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1217 % Double Excitation Contribution (+/-): 0.1872 % / 0.6910 % ||T1||/||T2|| : 10.6235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.029281 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032853 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018916 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021123 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015453 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017150 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0072 % Double Excitation Contribution (+/-): 0.1447 % / 0.8481 % ||T1||/||T2|| : 9.9864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.962021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.020441 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030697 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.024399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019928 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= 0.842694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410152 11.160801 2 0.583810 15.886272 3 0.842694 22.930864 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -458.585675470629212 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1608 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1217 % Double Excitation Contribution (+/-): 0.1872 % / 0.6910 % ||T1||/||T2|| : 10.6235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990736 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.029281 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032853 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018916 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199120 Printed all double excitations greater than 0.018743 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4680 % Double Excitation Contribution (+/-): 0.0729 % / 0.4590 % ||T1||/||T2|| : 13.6743 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021123 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015453 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017150 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014587 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0072 % Double Excitation Contribution (+/-): 0.1447 % / 0.8481 % ||T1||/||T2|| : 9.9864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.962021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 2 2 | 6 13 | (-) 186 | 0.020441 | | 1 1 3 1 | 6 6 1 2 | 13 14 | (-) 208 | -0.030697 | | 1 1 3 1 | 7 6 1 2 | 14 14 | (-) 209 | -0.024399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019927 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= 0.583810 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410271 11.164055 2 0.583990 15.891188 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= 0.583990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410271 11.164055 2 0.583990 15.891185 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -458.844378931352651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1283 % Double Excitation Contribution (+/-): 0.1857 % / 0.6860 % ||T1||/||T2|| : 10.6640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.029111 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032707 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018814 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199126 Printed all double excitations greater than 0.018673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4699 % Double Excitation Contribution (+/-): 0.0727 % / 0.4574 % ||T1||/||T2|| : 13.6982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.972373 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 14 | (-) 196 | 0.021071 | | 1 1 3 1 | 1 7 1 1 | 8 7 | (-) 98 | -0.015427 | | 1 1 3 1 | 7 1 1 2 | 14 9 | (-) 134 | -0.017131 | | 1 1 3 1 | 5 7 1 2 | 12 15 | (-) 222 | -0.017131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.199469 Printed all double excitations greater than 0.014562 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410345 11.166067 Converged root to diff. -0.000074 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -459.018023827757304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1324 % Double Excitation Contribution (+/-): 0.1848 % / 0.6827 % ||T1||/||T2|| : 10.6895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.990792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 4 2 2 | 6 12 | (-) 171 | 0.028992 | | 1 1 3 1 | 2 4 1 2 | 9 12 | (-) 174 | 0.032605 | | 1 1 3 1 | 5 6 1 2 | 12 14 | (+) 207 | 0.018755 | | 4 1 1 2 | 1 5 2 1 | 2 11 | (+) 412 | 0.020486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.199131 Printed all double excitations greater than 0.018629 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 409 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.941888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8385165044 22.8171947683 2 0.8397703158 22.8513127111 3 0.9400208478 25.5792684562 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.589852753022342 @@ 4 2 -458.588598941654311 @@ 4 3 -458.488348409596881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1613 % Double Excitation Contribution : 2.8387 % ||T1||/||T2|| : 5.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693257 | | 3 2 | 1 1 | 3 | | -0.693257 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007697 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020248 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007697 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010316 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010316 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023936 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020248 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023936 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007078 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014615 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015506 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007973 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030728 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030728 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012909 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021983 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021983 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008149 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008071 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010810 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030728 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021983 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007078 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014615 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015506 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012909 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008149 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007973 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008071 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030728 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021983 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010810 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029884 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018059 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007827 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029884 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019708 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025013 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018059 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007827 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029884 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029884 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019708 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007274 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019708 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019708 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025013 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007274 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025013 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025013 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022048 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019747 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008314 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022048 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011954 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019747 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022048 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023210 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007641 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007342 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014092 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019747 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006826 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022048 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011916 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011954 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019747 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012229 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023210 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008544 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014092 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006826 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011916 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023210 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008314 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023210 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012229 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007342 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008544 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007641 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014092 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.006739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution : 3.1131 % ||T1||/||T2|| : 5.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693961 | | 3 2 | 1 1 | 3 | | 0.693961 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042914 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.035534 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.035534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3125 % Double Excitation Contribution : 2.6875 % ||T1||/||T2|| : 6.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694205 | | 3 2 | 2 1 | 4 | | -0.694206 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012990 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012990 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009022 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009022 | | 3 2 1 1 | 3 2 2 2 | 6 5 | 66 | 0.006701 | | 3 2 1 1 | 2 3 2 2 | 5 6 | 80 | -0.006701 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016981 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | 0.014664 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032659 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.009315 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032659 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012564 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.025032 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | 0.030701 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.030701 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032659 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | 0.030701 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016981 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012564 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | -0.014664 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.025032 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032659 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | 0.030701 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.009315 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.010272 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.010272 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.017740 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007250 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013632 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.010272 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.010272 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.017740 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.017740 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.017740 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007250 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013632 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007250 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007250 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013632 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013632 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | -0.023471 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.009733 | | 4 1 1 1 | 1 4 2 2 | 2 12 | 315 | -0.006780 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.013234 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.012081 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.008068 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | 0.023471 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | -0.024087 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010789 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.014464 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | 0.011706 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.008531 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.020139 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.006641 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.007692 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.015022 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | -0.013386 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | 0.007841 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020495 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | 0.024087 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010507 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.008068 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.023175 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010789 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | -0.023471 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | -0.007168 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | 0.024087 | | 2 1 3 1 | 3 2 1 2 | 8 10 | 305 | -0.006822 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.006801 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.007692 | | 2 1 3 1 | 3 3 1 2 | 8 11 | 313 | -0.006608 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010507 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010789 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.009733 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010789 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | 0.007168 | | 4 2 1 2 | 1 3 2 1 | 2 19 | 371 | 0.006822 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.023175 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.006801 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.014464 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | -0.011706 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | -0.023471 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.008531 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.020139 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | 0.024087 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.007692 | | 2 2 3 2 | 2 3 1 1 | 7 19 | 376 | 0.006608 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.006641 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.007692 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.015022 | | 3 3 2 3 | 2 1 1 1 | 4 20 | 381 | 0.006780 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.013234 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | 0.013386 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020495 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | -0.007841 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.012081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.006557 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= 0.940021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838518 22.817232 2 0.839772 22.851361 3 0.940022 25.579307 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.488346987804675 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1613 % Double Excitation Contribution : 2.8387 % ||T1||/||T2|| : 5.8504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693257 | | 3 2 | 1 1 | 3 | | -0.693257 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007697 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020248 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007697 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010316 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010316 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023936 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020248 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023936 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007078 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014615 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015506 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007973 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030728 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030728 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012909 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021983 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021983 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008149 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008071 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010810 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030728 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021983 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007078 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014615 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015506 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012909 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008149 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007973 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008071 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030728 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021983 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010810 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029884 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.018059 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007827 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029884 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019708 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025013 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.018059 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007827 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029884 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029884 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019708 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007274 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019708 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019708 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025013 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007274 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025013 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025013 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022048 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019747 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008314 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022048 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011954 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019747 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022048 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023210 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007641 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007342 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014092 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019747 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006826 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022048 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011916 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011954 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019747 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012229 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023210 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008544 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014092 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006826 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011916 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023210 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008314 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023210 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012229 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007342 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008544 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007641 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014092 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197141 Printed all double excitations greater than 0.006739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8869 % Double Excitation Contribution : 3.1131 % ||T1||/||T2|| : 5.5788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693961 | | 3 2 | 1 1 | 3 | | 0.693961 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042914 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | -0.035534 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.035534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.196862 Printed all double excitations greater than 0.035288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.5793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3125 % Double Excitation Contribution : 2.6875 % ||T1||/||T2|| : 6.0174 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.694205 | | 3 2 | 2 1 | 4 | | -0.694206 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.012990 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.012990 | | 3 2 1 1 | 2 2 2 1 | 5 2 | 20 | -0.009022 | | 3 2 1 1 | 2 2 1 2 | 2 5 | 62 | 0.009022 | | 3 2 1 1 | 3 2 2 2 | 6 5 | 66 | 0.006701 | | 3 2 1 1 | 2 3 2 2 | 5 6 | 80 | -0.006701 | | 1 2 3 1 | 1 2 1 1 | 8 2 | 23 | 0.016981 | | 1 2 3 1 | 2 2 1 1 | 9 2 | 24 | 0.014664 | | 1 2 3 1 | 3 2 1 1 | 10 2 | 25 | -0.032659 | | 1 2 3 1 | 4 2 1 1 | 11 2 | 26 | -0.009315 | | 1 2 3 1 | 8 2 1 1 | 15 2 | 30 | 0.032659 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | -0.012564 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.025032 | | 1 2 3 1 | 3 2 1 2 | 10 5 | 70 | 0.030701 | | 1 2 3 1 | 8 2 1 2 | 15 5 | 75 | -0.030701 | | 3 1 1 2 | 2 1 1 1 | 2 7 | 92 | -0.032659 | | 3 1 1 2 | 2 1 2 1 | 5 7 | 95 | 0.030701 | | 3 1 1 2 | 2 3 1 1 | 2 9 | 122 | -0.016981 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | 0.012564 | | 3 1 1 2 | 2 4 1 1 | 2 10 | 137 | -0.014664 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.025032 | | 3 1 1 2 | 2 5 1 1 | 2 11 | 152 | -0.032659 | | 3 1 1 2 | 2 5 2 1 | 5 11 | 155 | 0.030701 | | 3 1 1 2 | 2 6 1 1 | 2 12 | 167 | 0.009315 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.010272 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.010272 | | 1 1 3 2 | 2 1 1 1 | 9 7 | 99 | 0.017740 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.007249 | | 1 1 3 2 | 5 1 1 1 | 12 7 | 102 | -0.013632 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.010272 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.010272 | | 1 1 3 2 | 3 4 1 1 | 10 10 | 145 | 0.017740 | | 1 1 3 2 | 8 4 1 1 | 15 10 | 150 | -0.017740 | | 1 1 3 2 | 2 5 1 1 | 9 11 | 159 | 0.017740 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.007249 | | 1 1 3 2 | 5 5 1 1 | 12 11 | 162 | -0.013632 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.007249 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.007249 | | 1 1 3 2 | 3 7 1 1 | 10 13 | 190 | -0.013632 | | 1 1 3 2 | 8 7 1 1 | 15 13 | 195 | 0.013632 | | 4 1 1 1 | 1 3 2 1 | 2 3 | 243 | -0.023471 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | -0.009733 | | 4 1 1 1 | 1 4 2 2 | 2 12 | 315 | -0.006780 | | 4 1 1 1 | 1 5 2 2 | 2 13 | 323 | -0.013234 | | 4 1 1 1 | 1 6 2 2 | 2 14 | 331 | -0.012081 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | 0.008068 | | 3 1 2 1 | 3 3 1 1 | 5 3 | 246 | 0.023471 | | 3 1 2 1 | 1 6 1 1 | 3 6 | 268 | -0.024087 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.010789 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | 0.014464 | | 3 1 2 1 | 3 1 1 2 | 5 9 | 294 | 0.011706 | | 3 1 2 1 | 2 2 1 2 | 4 10 | 301 | -0.008531 | | 3 1 2 1 | 3 2 1 2 | 5 10 | 302 | -0.020139 | | 3 1 2 1 | 1 3 1 2 | 3 11 | 308 | 0.006641 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.007692 | | 3 1 2 1 | 3 3 1 2 | 5 11 | 310 | -0.015022 | | 3 1 2 1 | 1 5 1 2 | 3 13 | 324 | -0.013387 | | 3 1 2 1 | 3 5 1 2 | 5 13 | 326 | 0.007841 | | 3 1 2 1 | 3 6 1 2 | 5 14 | 334 | -0.020495 | | 2 1 3 1 | 3 5 1 1 | 8 5 | 265 | 0.024087 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.010507 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | -0.008068 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | -0.023175 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.010789 | | 2 1 3 1 | 1 1 1 2 | 6 9 | 295 | -0.023471 | | 2 1 3 1 | 2 1 1 2 | 7 9 | 296 | -0.007168 | | 2 1 3 1 | 1 2 1 2 | 6 10 | 303 | 0.024087 | | 2 1 3 1 | 3 2 1 2 | 8 10 | 305 | -0.006822 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | -0.006801 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.007692 | | 2 1 3 1 | 3 3 1 2 | 8 11 | 313 | -0.006608 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.010507 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.010789 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | 0.009733 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.010789 | | 4 2 1 2 | 1 2 1 1 | 1 18 | 362 | 0.007168 | | 4 2 1 2 | 1 3 2 1 | 2 19 | 371 | 0.006822 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | 0.023175 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | 0.006801 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | -0.014464 | | 2 2 3 2 | 2 1 1 1 | 7 17 | 360 | -0.011706 | | 2 2 3 2 | 3 1 1 1 | 8 17 | 361 | -0.023471 | | 2 2 3 2 | 1 2 1 1 | 6 18 | 367 | 0.008531 | | 2 2 3 2 | 2 2 1 1 | 7 18 | 368 | 0.020139 | | 2 2 3 2 | 3 2 1 1 | 8 18 | 369 | 0.024087 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.007692 | | 2 2 3 2 | 2 3 1 1 | 7 19 | 376 | 0.006608 | | 2 2 3 2 | 3 3 1 1 | 8 19 | 377 | -0.006641 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.007692 | | 4 3 1 3 | 1 1 2 1 | 2 20 | 379 | 0.015022 | | 3 3 2 3 | 2 1 1 1 | 4 20 | 381 | 0.006780 | | 3 3 2 3 | 2 2 1 1 | 4 21 | 389 | 0.013234 | | 3 3 2 3 | 3 2 1 1 | 5 21 | 390 | 0.013386 | | 3 3 2 3 | 2 3 1 1 | 4 22 | 397 | 0.020495 | | 2 3 3 3 | 2 2 1 1 | 7 21 | 392 | -0.007841 | | 2 3 3 3 | 2 3 1 1 | 7 22 | 400 | 0.012081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197294 Printed all double excitations greater than 0.006557 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= 0.839772 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838594 22.819317 2 0.839868 22.853964 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.588501494767570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1663 % Double Excitation Contribution : 2.8337 % ||T1||/||T2|| : 5.8558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693277 | | 3 2 | 1 1 | 3 | | -0.693277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007690 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020235 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007690 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010300 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010300 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023920 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020235 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023920 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007068 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014606 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015495 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007963 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030707 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030707 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012894 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021967 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021967 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008138 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008065 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010804 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030707 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021967 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007068 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014606 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015495 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012894 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008138 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007963 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008065 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030707 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021967 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010804 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029853 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.017986 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007811 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029853 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019686 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025004 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.017986 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007811 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029853 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029853 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019686 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007266 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019686 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019686 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025004 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007266 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025004 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025004 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022026 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019731 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008302 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022026 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011944 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019731 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022026 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023191 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007631 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007327 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014082 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019731 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006810 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022026 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011893 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011944 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019731 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012221 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023191 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008537 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014082 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006810 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011893 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023191 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008302 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023191 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012221 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007327 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008537 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007631 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014082 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.006733 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9051 % Double Excitation Contribution : 3.0949 % ||T1||/||T2|| : 5.5957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694029 | | 3 2 | 1 1 | 3 | | 0.694029 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | 112 | -0.042133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035185 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.838594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.838595 22.819339 Converged root to diff. -0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.589773959032584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1663 % Double Excitation Contribution : 2.8337 % ||T1||/||T2|| : 5.8558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.693277 | | 3 2 | 1 1 | 3 | | -0.693277 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007690 | | 3 2 1 1 | 2 1 2 1 | 5 1 | 5 | -0.020235 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 16 | 0.007690 | | 3 2 1 1 | 1 2 2 1 | 4 2 | 19 | 0.010300 | | 3 2 1 1 | 2 1 1 2 | 2 4 | 47 | -0.010300 | | 3 2 1 1 | 2 1 2 2 | 5 4 | 50 | 0.023920 | | 3 2 1 1 | 3 1 2 2 | 6 4 | 51 | 0.007309 | | 3 2 1 1 | 1 2 1 2 | 1 5 | 61 | 0.020235 | | 3 2 1 1 | 1 2 2 2 | 4 5 | 64 | -0.023920 | | 3 2 1 1 | 1 3 2 2 | 4 6 | 79 | -0.007309 | | 4 2 2 1 | 1 1 1 2 | 7 4 | 52 | 0.007068 | | 4 2 2 1 | 1 2 1 2 | 7 5 | 67 | -0.014606 | | 1 2 3 1 | 1 1 1 1 | 8 1 | 8 | 0.015495 | | 1 2 3 1 | 2 1 1 1 | 9 1 | 9 | 0.007963 | | 1 2 3 1 | 3 1 1 1 | 10 1 | 10 | -0.030707 | | 1 2 3 1 | 8 1 1 1 | 15 1 | 15 | 0.030707 | | 1 2 3 1 | 1 1 1 2 | 8 4 | 53 | -0.012894 | | 1 2 3 1 | 3 1 1 2 | 10 4 | 55 | 0.021967 | | 1 2 3 1 | 8 1 1 2 | 15 4 | 60 | -0.021967 | | 1 2 3 1 | 1 2 1 2 | 8 5 | 68 | 0.008138 | | 1 2 3 1 | 2 2 1 2 | 9 5 | 69 | -0.008065 | | 1 2 3 1 | 4 2 1 2 | 11 5 | 71 | -0.010804 | | 3 1 1 2 | 1 1 1 1 | 1 7 | 91 | -0.030707 | | 3 1 1 2 | 1 1 2 1 | 4 7 | 94 | 0.021967 | | 3 1 1 2 | 1 2 2 1 | 4 8 | 109 | -0.007068 | | 3 1 1 2 | 2 2 2 1 | 5 8 | 110 | 0.014606 | | 3 1 1 2 | 1 3 1 1 | 1 9 | 121 | -0.015495 | | 3 1 1 2 | 1 3 2 1 | 4 9 | 124 | 0.012894 | | 3 1 1 2 | 2 3 2 1 | 5 9 | 125 | -0.008138 | | 3 1 1 2 | 1 4 1 1 | 1 10 | 136 | -0.007963 | | 3 1 1 2 | 2 4 2 1 | 5 10 | 140 | 0.008065 | | 3 1 1 2 | 1 5 1 1 | 1 11 | 151 | -0.030707 | | 3 1 1 2 | 1 5 2 1 | 4 11 | 154 | 0.021967 | | 3 1 1 2 | 2 6 2 1 | 5 12 | 170 | 0.010804 | | 4 1 2 2 | 1 1 1 1 | 7 7 | 97 | 0.029853 | | 4 1 2 2 | 1 3 1 1 | 7 9 | 127 | 0.017986 | | 4 1 2 2 | 1 4 1 1 | 7 10 | 142 | 0.007811 | | 4 1 2 2 | 1 5 1 1 | 7 11 | 157 | 0.029853 | | 1 1 3 2 | 1 1 1 1 | 8 7 | 98 | -0.019686 | | 1 1 3 2 | 4 1 1 1 | 11 7 | 101 | 0.025004 | | 1 1 3 2 | 1 2 1 1 | 8 8 | 113 | -0.017986 | | 1 1 3 2 | 2 2 1 1 | 9 8 | 114 | -0.007811 | | 1 1 3 2 | 3 2 1 1 | 10 8 | 115 | 0.029853 | | 1 1 3 2 | 8 2 1 1 | 15 8 | 120 | -0.029853 | | 1 1 3 2 | 3 3 1 1 | 10 9 | 130 | -0.019686 | | 1 1 3 2 | 4 3 1 1 | 11 9 | 131 | 0.007266 | | 1 1 3 2 | 8 3 1 1 | 15 9 | 135 | 0.019686 | | 1 1 3 2 | 1 5 1 1 | 8 11 | 158 | -0.019686 | | 1 1 3 2 | 4 5 1 1 | 11 11 | 161 | 0.025004 | | 1 1 3 2 | 1 6 1 1 | 8 12 | 173 | -0.007266 | | 1 1 3 2 | 3 6 1 1 | 10 12 | 175 | 0.025004 | | 1 1 3 2 | 8 6 1 1 | 15 12 | 180 | -0.025004 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 242 | -0.022026 | | 4 1 1 1 | 1 6 2 1 | 2 6 | 267 | -0.019731 | | 4 1 1 1 | 1 1 1 2 | 1 9 | 290 | 0.008302 | | 4 1 1 1 | 1 7 2 2 | 2 15 | 339 | -0.022026 | | 4 1 1 1 | 1 8 1 2 | 1 16 | 346 | -0.011944 | | 4 1 1 1 | 1 8 2 2 | 2 16 | 347 | 0.019731 | | 3 1 2 1 | 2 3 1 1 | 4 3 | 245 | 0.022026 | | 3 1 2 1 | 3 8 1 1 | 5 8 | 286 | 0.023191 | | 3 1 2 1 | 2 1 1 2 | 4 9 | 293 | -0.007631 | | 3 1 2 1 | 1 2 1 2 | 3 10 | 300 | -0.007327 | | 3 1 2 1 | 2 3 1 2 | 4 11 | 309 | -0.014082 | | 2 1 3 1 | 2 5 1 1 | 7 5 | 264 | 0.019731 | | 2 1 3 1 | 1 6 1 1 | 6 6 | 271 | 0.006810 | | 2 1 3 1 | 3 6 1 1 | 8 6 | 273 | -0.022026 | | 2 1 3 1 | 1 7 1 1 | 6 7 | 279 | -0.011893 | | 2 1 3 1 | 2 7 1 1 | 7 7 | 280 | 0.011944 | | 2 1 3 1 | 3 7 1 1 | 8 7 | 281 | 0.019731 | | 2 1 3 1 | 1 8 1 1 | 6 8 | 287 | 0.012221 | | 2 1 3 1 | 3 8 1 1 | 8 8 | 289 | 0.023191 | | 2 1 3 1 | 1 3 1 2 | 6 11 | 311 | 0.008537 | | 2 1 3 1 | 2 3 1 2 | 7 11 | 312 | -0.014082 | | 2 1 3 1 | 3 6 1 2 | 8 14 | 337 | -0.006810 | | 2 1 3 1 | 3 7 1 2 | 8 15 | 345 | 0.011893 | | 2 1 3 1 | 2 8 1 2 | 7 16 | 352 | -0.023191 | | 2 1 3 1 | 3 8 1 2 | 8 16 | 353 | -0.008302 | | 4 2 1 2 | 1 1 2 1 | 2 17 | 355 | -0.023191 | | 3 2 2 2 | 1 1 1 1 | 3 17 | 356 | -0.012221 | | 3 2 2 2 | 3 2 1 1 | 5 18 | 366 | 0.007327 | | 3 2 2 2 | 3 3 1 1 | 5 19 | 374 | -0.008537 | | 2 2 3 2 | 1 1 1 1 | 6 17 | 359 | 0.007631 | | 2 2 3 2 | 1 3 1 1 | 6 19 | 375 | 0.014082 | | 4 3 1 3 | 1 1 1 1 | 1 20 | 378 | 0.014082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197146 Printed all double excitations greater than 0.006733 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 810 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.901568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8036932923 21.8696069647 2 0.8393748778 22.8405522963 3 0.8998792911 24.4869611332 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -458.624675965112203 @@ 4 2 -458.588994379636802 @@ 4 3 -458.528489966329289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3605 % Double Excitation Contribution (+/-): 0.0951 % / 0.5444 % ||T1||/||T2|| : 12.4648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699510 | | 3 2 | 1 1 | 3 | | 0.699510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003593 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009645 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003593 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004989 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004579 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004989 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011158 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003532 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004579 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009645 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011158 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003532 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003585 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003421 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007252 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009173 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006333 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007619 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006584 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004991 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015014 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003524 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006620 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005256 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008084 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003943 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004610 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010958 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003374 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004159 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003921 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005219 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004991 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015014 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003524 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004610 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010958 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003585 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003421 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007252 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009173 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006620 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003374 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006333 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005256 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004159 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007619 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008084 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003921 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006584 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005219 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003943 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007322 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009283 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004459 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012735 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015309 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003563 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004658 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004927 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009283 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004459 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015309 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007322 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009963 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003926 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003563 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009963 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007897 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012469 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004658 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003926 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009219 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012469 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004927 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005052 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003974 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004393 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011149 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006313 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006851 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009825 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003891 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003241 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012378 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004459 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004532 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003220 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006870 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003793 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004093 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003299 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003974 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004393 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011149 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005692 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006313 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006851 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009825 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003777 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003677 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005892 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005419 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003905 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006852 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003891 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003241 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004093 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003299 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005692 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005892 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005052 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012378 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005419 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003777 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003677 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004532 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003220 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003905 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004459 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006870 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006852 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9865 % Double Excitation Contribution (+/-): 0.1480 % / 0.8655 % ||T1||/||T2|| : 9.8828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700261 | | 3 2 | 1 1 | 3 | | -0.700261 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031971 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4660 % Double Excitation Contribution (+/-): 0.0666 % / 0.4675 % ||T1||/||T2|| : 13.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696137 | | 3 2 | 2 1 | 4 | | 0.696138 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016754 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014615 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= 0.899879 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803694 21.869633 2 0.839376 22.840578 3 0.899880 24.486988 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -458.528488982572810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3605 % Double Excitation Contribution (+/-): 0.0951 % / 0.5444 % ||T1||/||T2|| : 12.4648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699511 | | 3 2 | 1 1 | 3 | | 0.699510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003593 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009645 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003593 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004989 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004579 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004989 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011158 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003532 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004579 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009645 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011158 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003532 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003585 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003421 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007252 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009173 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006333 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007619 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006584 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004991 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015014 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003524 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006620 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005256 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008084 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003943 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004610 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010958 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003374 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004159 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003921 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005219 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004991 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015014 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003524 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004610 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010958 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003585 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003421 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007252 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009173 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006620 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003374 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006333 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005256 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004159 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007619 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008084 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003921 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006584 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005219 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003943 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007322 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009283 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004459 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012735 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015309 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003564 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004658 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004927 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009283 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004459 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015309 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007322 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009963 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003926 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003564 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009963 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007897 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012469 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004658 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003926 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009219 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012469 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004927 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005052 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003974 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004393 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011149 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006313 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006850 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009825 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003891 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003241 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012378 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004459 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004532 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003220 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006870 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003793 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004093 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003299 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003974 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004393 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011149 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005692 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006313 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006850 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009825 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003777 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003677 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005892 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005419 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003905 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006852 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003891 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003241 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004093 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003299 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005692 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005892 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005052 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012378 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005419 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003777 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003677 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004532 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003220 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003905 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004459 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006870 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006852 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9865 % Double Excitation Contribution (+/-): 0.1480 % / 0.8655 % ||T1||/||T2|| : 9.8828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700261 | | 3 2 | 1 1 | 3 | | -0.700261 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031971 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.023068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198984 Printed all double excitations greater than 0.020134 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4660 % Double Excitation Contribution (+/-): 0.0666 % / 0.4675 % ||T1||/||T2|| : 13.6475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 2 1 | 7 | | 0.696137 | | 3 2 | 2 1 | 4 | | 0.696138 | +-----------------------------------------------------------------------------+ | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | 0.016754 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | -0.016754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199465 Printed all double excitations greater than 0.014615 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= 0.839376 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803728 21.870552 2 0.839437 22.842238 Converged root to diff. -0.000061 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -458.588932440538940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3605 % Double Excitation Contribution (+/-): 0.0951 % / 0.5444 % ||T1||/||T2|| : 12.4648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699511 | | 3 2 | 1 1 | 3 | | 0.699510 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003593 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009645 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003593 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004989 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004579 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004989 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011158 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003532 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004579 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009645 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011158 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003532 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003585 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003421 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007252 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009173 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006333 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007619 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006584 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004991 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015014 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003524 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006620 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005256 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008084 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003943 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004610 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010958 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003374 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004159 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003921 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005219 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004991 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015014 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003524 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004610 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010958 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003585 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003421 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007252 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009173 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006620 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003374 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006333 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005256 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004159 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007619 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008084 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003921 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006584 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005219 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003943 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007322 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009283 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004459 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012735 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015309 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003564 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004658 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004927 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009283 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004459 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015309 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007322 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009963 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003926 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003564 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009963 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007897 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012469 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004658 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003926 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009219 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012469 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004927 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005052 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003974 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004393 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011149 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006313 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006850 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009825 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003891 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003241 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012378 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004459 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004532 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003220 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006870 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003418 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003793 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004093 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003299 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003974 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004393 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011149 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005692 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006313 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006850 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009825 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003777 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003677 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005892 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005419 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003905 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006852 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003891 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003241 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004093 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003299 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005692 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005892 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005052 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012378 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005419 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003777 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003677 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004532 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003220 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003905 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004459 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006870 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003418 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006852 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199359 Printed all double excitations greater than 0.003199 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.8422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9928 % Double Excitation Contribution (+/-): 0.1474 % / 0.8598 % ||T1||/||T2|| : 9.9137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.700292 | | 3 2 | 1 1 | 3 | | -0.700292 | +-----------------------------------------------------------------------------+ | 4 1 2 2 | 1 2 1 1 | 7 8 | (-) 112 | 0.031452 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (+) 127 | 0.022957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198990 Printed all double excitations greater than 0.020072 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.803728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.803771 21.871711 Converged root to diff. -0.000043 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -458.624598640539546 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.8717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3617 % Double Excitation Contribution (+/-): 0.0950 % / 0.5434 % ||T1||/||T2|| : 12.4765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699516 | | 3 2 | 1 1 | 3 | | 0.699516 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.003591 | | 3 2 1 1 | 2 1 2 1 | 5 1 | (-) 5 | -0.009637 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 16 | 0.003591 | | 3 2 1 1 | 1 2 2 1 | 4 2 | (-) 19 | 0.004983 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (+) 47 | -0.004578 | | 3 2 1 1 | 2 1 1 2 | 2 4 | (-) 47 | -0.004983 | | 3 2 1 1 | 2 1 2 2 | 5 4 | (-) 50 | 0.011148 | | 3 2 1 1 | 3 1 2 2 | 6 4 | (-) 51 | 0.003531 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (+) 61 | 0.004578 | | 3 2 1 1 | 1 2 1 2 | 1 5 | (-) 61 | 0.009637 | | 3 2 1 1 | 1 2 2 2 | 4 5 | (-) 64 | -0.011148 | | 3 2 1 1 | 1 3 2 2 | 4 6 | (-) 79 | -0.003531 | | 4 2 2 1 | 1 1 1 1 | 7 1 | (-) 7 | -0.003580 | | 4 2 2 1 | 1 2 1 1 | 7 2 | (-) 22 | 0.003419 | | 4 2 2 1 | 1 2 1 2 | 7 5 | (-) 67 | 0.007236 | | 1 2 3 1 | 1 1 1 1 | 8 1 | (-) 8 | 0.009160 | | 1 2 3 1 | 2 1 1 1 | 9 1 | (-) 9 | 0.006329 | | 1 2 3 1 | 3 1 1 1 | 10 1 | (-) 10 | -0.007613 | | 1 2 3 1 | 4 1 1 1 | 11 1 | (-) 11 | -0.006581 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (+) 15 | -0.004993 | | 1 2 3 1 | 8 1 1 1 | 15 1 | (-) 15 | 0.015006 | | 1 2 3 1 | 8 2 1 1 | 15 2 | (-) 30 | -0.003523 | | 1 2 3 1 | 1 1 1 2 | 8 4 | (-) 53 | -0.006610 | | 1 2 3 1 | 2 1 1 2 | 9 4 | (-) 54 | -0.005252 | | 1 2 3 1 | 3 1 1 2 | 10 4 | (-) 55 | 0.008075 | | 1 2 3 1 | 5 1 1 2 | 12 4 | (-) 57 | -0.003944 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (+) 60 | 0.004607 | | 1 2 3 1 | 8 1 1 2 | 15 4 | (-) 60 | -0.010952 | | 1 2 3 1 | 1 2 1 2 | 8 5 | (-) 68 | -0.003371 | | 1 2 3 1 | 2 2 1 2 | 9 5 | (-) 69 | 0.004155 | | 1 2 3 1 | 3 2 1 2 | 10 5 | (-) 70 | -0.003920 | | 1 2 3 1 | 4 2 1 2 | 11 5 | (-) 71 | 0.005213 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (+) 91 | -0.004993 | | 3 1 1 2 | 1 1 1 1 | 1 7 | (-) 91 | -0.015006 | | 3 1 1 2 | 2 1 1 1 | 2 7 | (-) 92 | 0.003523 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (+) 94 | 0.004607 | | 3 1 1 2 | 1 1 2 1 | 4 7 | (-) 94 | 0.010952 | | 3 1 1 2 | 1 2 1 1 | 1 8 | (-) 106 | 0.003580 | | 3 1 1 2 | 2 2 1 1 | 2 8 | (-) 107 | -0.003419 | | 3 1 1 2 | 2 2 2 1 | 5 8 | (-) 110 | -0.007236 | | 3 1 1 2 | 1 3 1 1 | 1 9 | (-) 121 | -0.009160 | | 3 1 1 2 | 1 3 2 1 | 4 9 | (-) 124 | 0.006610 | | 3 1 1 2 | 2 3 2 1 | 5 9 | (-) 125 | 0.003371 | | 3 1 1 2 | 1 4 1 1 | 1 10 | (-) 136 | -0.006329 | | 3 1 1 2 | 1 4 2 1 | 4 10 | (-) 139 | 0.005252 | | 3 1 1 2 | 2 4 2 1 | 5 10 | (-) 140 | -0.004155 | | 3 1 1 2 | 1 5 1 1 | 1 11 | (-) 151 | -0.007613 | | 3 1 1 2 | 1 5 2 1 | 4 11 | (-) 154 | 0.008075 | | 3 1 1 2 | 2 5 2 1 | 5 11 | (-) 155 | -0.003920 | | 3 1 1 2 | 1 6 1 1 | 1 12 | (-) 166 | 0.006581 | | 3 1 1 2 | 2 6 2 1 | 5 12 | (-) 170 | -0.005213 | | 3 1 1 2 | 1 7 2 1 | 4 13 | (-) 184 | 0.003944 | | 4 1 2 2 | 1 1 1 1 | 7 7 | (-) 97 | -0.007319 | | 4 1 2 2 | 1 3 1 1 | 7 9 | (-) 127 | -0.009253 | | 4 1 2 2 | 1 4 1 1 | 7 10 | (-) 142 | -0.004451 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (+) 157 | -0.012727 | | 4 1 2 2 | 1 5 1 1 | 7 11 | (-) 157 | -0.015281 | | 1 1 3 2 | 2 1 1 1 | 9 7 | (-) 99 | -0.003560 | | 1 1 3 2 | 3 1 1 1 | 10 7 | (-) 100 | 0.004656 | | 1 1 3 2 | 4 1 1 1 | 11 7 | (-) 101 | -0.004924 | | 1 1 3 2 | 1 2 1 1 | 8 8 | (-) 113 | 0.009253 | | 1 1 3 2 | 2 2 1 1 | 9 8 | (-) 114 | 0.004451 | | 1 1 3 2 | 3 2 1 1 | 10 8 | (-) 115 | -0.015281 | | 1 1 3 2 | 8 2 1 1 | 15 8 | (-) 120 | 0.007319 | | 1 1 3 2 | 3 3 1 1 | 10 9 | (-) 130 | 0.009952 | | 1 1 3 2 | 4 3 1 1 | 11 9 | (-) 131 | -0.003921 | | 1 1 3 2 | 8 4 1 1 | 15 10 | (-) 150 | 0.003560 | | 1 1 3 2 | 1 5 1 1 | 8 11 | (-) 158 | 0.009952 | | 1 1 3 2 | 2 5 1 1 | 9 11 | (+) 159 | -0.007889 | | 1 1 3 2 | 4 5 1 1 | 11 11 | (-) 161 | -0.012462 | | 1 1 3 2 | 8 5 1 1 | 15 11 | (-) 165 | 0.004656 | | 1 1 3 2 | 1 6 1 1 | 8 12 | (-) 173 | 0.003921 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (+) 175 | 0.009212 | | 1 1 3 2 | 3 6 1 1 | 10 12 | (-) 175 | -0.012462 | | 1 1 3 2 | 8 6 1 1 | 15 12 | (-) 180 | 0.004924 | | 4 1 1 1 | 1 1 1 2 | 1 9 | (-) 290 | 0.005047 | | 4 1 1 1 | 1 7 1 2 | 1 15 | (+) 338 | 0.003972 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (+) 339 | 0.004391 | | 4 1 1 1 | 1 7 2 2 | 2 15 | (-) 339 | 0.011141 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (+) 346 | -0.006308 | | 4 1 1 1 | 1 8 1 2 | 1 16 | (-) 346 | 0.006847 | | 4 1 1 1 | 1 8 2 2 | 2 16 | (-) 347 | -0.009820 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (+) 270 | 0.003884 | | 3 1 2 1 | 3 6 1 1 | 5 6 | (-) 270 | -0.003237 | | 3 1 2 1 | 3 8 1 1 | 5 8 | (-) 286 | 0.012369 | | 3 1 2 1 | 2 1 1 2 | 4 9 | (-) 293 | -0.004457 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (+) 300 | -0.004529 | | 3 1 2 1 | 1 2 1 2 | 3 10 | (-) 300 | -0.003216 | | 3 1 2 1 | 2 2 1 2 | 4 10 | (+) 301 | 0.006861 | | 3 1 2 1 | 3 2 1 2 | 5 10 | (-) 302 | -0.003417 | | 3 1 2 1 | 2 3 1 2 | 4 11 | (-) 309 | -0.003790 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (+) 271 | 0.004091 | | 2 1 3 1 | 1 6 1 1 | 6 6 | (-) 271 | 0.003292 | | 2 1 3 1 | 2 6 1 1 | 7 6 | (+) 272 | 0.003972 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (+) 273 | -0.004391 | | 2 1 3 1 | 3 6 1 1 | 8 6 | (-) 273 | -0.011141 | | 2 1 3 1 | 1 7 1 1 | 6 7 | (-) 279 | -0.005683 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (+) 280 | -0.006308 | | 2 1 3 1 | 2 7 1 1 | 7 7 | (-) 280 | 0.006847 | | 2 1 3 1 | 3 7 1 1 | 8 7 | (-) 281 | 0.009820 | | 2 1 3 1 | 1 8 1 1 | 6 8 | (-) 287 | 0.003775 | | 2 1 3 1 | 2 8 1 1 | 7 8 | (-) 288 | -0.003678 | | 2 1 3 1 | 3 8 1 1 | 8 8 | (-) 289 | 0.005888 | | 2 1 3 1 | 2 2 1 2 | 7 10 | (+) 304 | -0.005416 | | 2 1 3 1 | 1 3 1 2 | 6 11 | (-) 311 | 0.003904 | | 2 1 3 1 | 2 3 1 2 | 7 11 | (-) 312 | -0.006849 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (+) 336 | 0.003884 | | 2 1 3 1 | 2 6 1 2 | 7 14 | (-) 336 | -0.003237 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (+) 337 | 0.004091 | | 2 1 3 1 | 3 6 1 2 | 8 14 | (-) 337 | 0.003292 | | 2 1 3 1 | 3 7 1 2 | 8 15 | (-) 345 | -0.005683 | | 2 1 3 1 | 2 8 1 2 | 7 16 | (-) 352 | 0.005888 | | 2 1 3 1 | 3 8 1 2 | 8 16 | (-) 353 | 0.005047 | | 4 2 1 2 | 1 1 2 1 | 2 17 | (-) 355 | 0.012369 | | 4 2 1 2 | 1 3 1 1 | 1 19 | (+) 370 | -0.005416 | | 3 2 2 2 | 1 1 1 1 | 3 17 | (-) 356 | 0.003775 | | 3 2 2 2 | 2 1 1 1 | 4 17 | (-) 357 | -0.003678 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (+) 366 | -0.004529 | | 3 2 2 2 | 3 2 1 1 | 5 18 | (-) 366 | -0.003216 | | 3 2 2 2 | 3 3 1 1 | 5 19 | (-) 374 | 0.003904 | | 2 2 3 2 | 1 1 1 1 | 6 17 | (-) 359 | -0.004457 | | 2 2 3 2 | 1 2 1 1 | 6 18 | (+) 367 | 0.006861 | | 2 2 3 2 | 2 2 1 1 | 7 18 | (-) 368 | -0.003417 | | 2 2 3 2 | 1 3 1 1 | 6 19 | (-) 375 | -0.006849 | | 4 3 1 3 | 1 1 1 1 | 1 20 | (-) 378 | -0.003790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199361 Printed all double excitations greater than 0.003196 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -459.2680295310 Total MP2 energy: -459.4114230187 Total CC2 energy: -459.4117180886 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6181768 | 16.82145 | 135674.122 | 97.03 | | ^1A1 | 2 | 0.8256622 | 22.46741 | 181211.907 | 97.86 | | ^1A1 | 3 | 0.8468532 | 23.04405 | 185862.792 | 98.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.6037786 | 16.42965 | 132514.086 | 99.13 | | ^3A1 | 2 | 0.7328478 | 19.94180 | 160841.495 | 99.66 | | ^3A1 | 3 | 0.7774621 | 21.15582 | 170633.196 | 99.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4280341 | 11.64740 | 93942.618 | 98.03 | | ^1B1 | 2 | 0.6408112 | 17.43736 | 140641.793 | 98.58 | | ^1B1 | 3 | 0.8839993 | 24.05484 | 194015.415 | 98.06 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4138147 | 11.26047 | 90821.833 | 99.39 | | ^3B1 | 2 | 0.5874686 | 15.98583 | 128934.450 | 99.68 | | ^3B1 | 3 | 0.8512204 | 23.16289 | 186821.290 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4280341 | 11.64740 | 93942.618 | 98.03 | | ^1B2 | 2 | 0.6408112 | 17.43736 | 140641.793 | 98.58 | | ^1B2 | 3 | 0.8839993 | 24.05484 | 194015.415 | 98.06 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4138147 | 11.26047 | 90821.833 | 99.39 | | ^3B2 | 2 | 0.5874686 | 15.98583 | 128934.450 | 99.68 | | ^3B2 | 3 | 0.8512204 | 23.16289 | 186821.290 | 99.50 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8462919 | 23.02877 | 185739.602 | 98.64 | | ^1A2 | 2 | 0.8468532 | 23.04405 | 185862.783 | 98.62 | | ^1A2 | 3 | 0.9476436 | 25.78669 | 207983.729 | 98.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8090853 | 22.01633 | 177573.685 | 99.65 | | ^3A2 | 2 | 0.8485600 | 23.09049 | 186237.396 | 99.59 | | ^3A2 | 3 | 0.9049971 | 24.62622 | 198623.907 | 99.73 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.7935412958 2 ^1A1 -458.5860558805 3 ^1A1 -458.5648648889 1 ^3A1 -458.8079394821 2 ^3A1 -458.6788703084 3 ^3A1 -458.6342560361 1 ^1B1 -458.9836840220 2 ^1B1 -458.7709069237 3 ^1B1 -458.5277188048 1 ^3B1 -458.9979033651 2 ^3B1 -458.8242495047 3 ^3B1 -458.5604976510 1 ^1B2 -458.9836840220 2 ^1B2 -458.7709069237 3 ^1B2 -458.5277188048 1 ^3B2 -458.9979033651 2 ^3B2 -458.8242495047 3 ^3B2 -458.5604976510 1 ^1A2 -458.5654261822 2 ^1A2 -458.5648649319 3 ^1A2 -458.4640744829 1 ^3A2 -458.6026328380 2 ^3A2 -458.5631580658 3 ^3A2 -458.5067209709 Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4117180886 Total CCSD energy: -459.4263903388 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6077667 | 16.53817 | 133389.381 | 95.09 | | ^1A1 | 2 | 0.8149285 | 22.17533 | 178856.122 | 95.76 | | ^1A1 | 3 | 0.8420481 | 22.91329 | 184808.197 | 97.60 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5946848 | 16.18220 | 130518.231 | 98.67 | | ^3A1 | 2 | 0.7284485 | 19.82209 | 159875.975 | 99.37 | | ^3A1 | 3 | 0.7737094 | 21.05370 | 169809.583 | 99.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4247745 | 11.55870 | 93227.216 | 97.15 | | ^1B1 | 2 | 0.6372925 | 17.34161 | 139869.543 | 97.54 | | ^1B1 | 3 | 0.8748755 | 23.80657 | 192012.984 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4111847 | 11.18890 | 90244.606 | 99.20 | | ^3B1 | 2 | 0.5854193 | 15.93007 | 128484.677 | 99.49 | | ^3B1 | 3 | 0.8436316 | 22.95638 | 185155.741 | 99.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4247745 | 11.55870 | 93227.216 | 97.15 | | ^1B2 | 2 | 0.6372925 | 17.34161 | 139869.543 | 97.54 | | ^1B2 | 3 | 0.8748755 | 23.80657 | 192012.984 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4111847 | 11.18890 | 90244.606 | 99.20 | | ^3B2 | 2 | 0.5854193 | 15.93007 | 128484.677 | 99.49 | | ^3B2 | 3 | 0.8436316 | 22.95638 | 185155.741 | 99.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8405429 | 22.87234 | 184477.849 | 97.31 | | ^1A2 | 2 | 0.8420480 | 22.91329 | 184808.183 | 97.26 | | ^1A2 | 3 | 0.9418875 | 25.63006 | 206720.419 | 97.42 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8057280 | 21.92497 | 176836.843 | 99.40 | | ^3A2 | 2 | 0.8415182 | 22.89887 | 184691.886 | 99.15 | | ^3A2 | 3 | 0.9015680 | 24.53291 | 197871.303 | 99.49 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.8186235957 2 ^1A1 -458.6114618752 3 ^1A1 -458.5843422266 1 ^3A1 -458.8317055163 2 ^3A1 -458.6979417905 3 ^3A1 -458.6526809442 1 ^1B1 -459.0016158853 2 ^1B1 -458.7890978024 3 ^1B1 -458.5515148042 1 ^3B1 -459.0152056567 2 ^3B1 -458.8409710722 3 ^3B1 -458.5827587010 1 ^1B2 -459.0016158853 2 ^1B2 -458.7890978024 3 ^1B2 -458.5515148042 1 ^3B2 -459.0152056567 2 ^3B2 -458.8409710722 3 ^3B2 -458.5827587010 1 ^1A2 -458.5858474026 2 ^1A2 -458.5843422925 3 ^1A2 -458.4845027966 1 ^3A2 -458.6206623885 2 ^3A2 -458.5848721817 3 ^3A2 -458.5248223389 Total SCF energy: -459.2680295310 Total RSTAR energy: -459.4263903388 Total CC3 energy: -459.4283692574 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.6067882 | 16.51155 | 133174.605 | 94.54 | | ^1A1 | 2 | 0.8137227 | 22.14252 | 178591.479 | 95.45 | | ^1A1 | 3 | 0.8398684 | 22.85398 | 184329.795 | 97.30 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.5939014 | 16.16088 | 130346.280 | 98.51 | | ^3A1 | 2 | 0.7273459 | 19.79209 | 159633.972 | 99.33 | | ^3A1 | 3 | 0.7724398 | 21.01916 | 169530.940 | 99.37 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.4238283 | 11.53296 | 93019.563 | 96.92 | | ^1B1 | 2 | 0.6354224 | 17.29072 | 139459.103 | 97.41 | | ^1B1 | 3 | 0.8735986 | 23.77183 | 191732.729 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.4103454 | 11.16607 | 90060.411 | 99.13 | | ^3B1 | 2 | 0.5839903 | 15.89119 | 128171.060 | 99.47 | | ^3B1 | 3 | 0.8426938 | 22.93086 | 184949.907 | 99.01 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.4238283 | 11.53296 | 93019.563 | 96.92 | | ^1B2 | 2 | 0.6354224 | 17.29072 | 139459.103 | 97.41 | | ^1B2 | 3 | 0.8735986 | 23.77183 | 191732.729 | 95.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.4103454 | 11.16607 | 90060.411 | 99.13 | | ^3B2 | 2 | 0.5839903 | 15.89119 | 128171.060 | 99.47 | | ^3B2 | 3 | 0.8426938 | 22.93086 | 184949.907 | 99.01 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8385953 | 22.81934 | 184050.392 | 97.17 | | ^1A2 | 2 | 0.8398678 | 22.85396 | 184329.666 | 96.91 | | ^1A2 | 3 | 0.9400223 | 25.57931 | 206311.039 | 97.31 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8037706 | 21.87171 | 176407.258 | 99.36 | | ^3A2 | 2 | 0.8394368 | 22.84224 | 184235.084 | 98.99 | | ^3A2 | 3 | 0.8998803 | 24.48699 | 197500.890 | 99.47 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -458.8215811021 2 ^1A1 -458.6146465999 3 ^1A1 -458.5885009046 1 ^3A1 -458.8344678992 2 ^3A1 -458.7010233577 3 ^3A1 -458.6559294517 1 ^1B1 -459.0045409404 2 ^1B1 -458.7929468265 3 ^1B1 -458.5547706591 1 ^3B1 -459.0180238278 2 ^3B1 -458.8443789314 3 ^3B1 -458.5856754706 1 ^1B2 -459.0045409404 2 ^1B2 -458.7929468265 3 ^1B2 -458.5547706591 1 ^3B2 -459.0180238278 2 ^3B2 -458.8443789314 3 ^3B2 -458.5856754706 1 ^1A2 -458.5897739590 2 ^1A2 -458.5885014948 3 ^1A2 -458.4883469878 1 ^3A2 -458.6245986405 2 ^3A2 -458.5889324405 3 ^3A2 -458.5284889826 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 113.977 46.219 Date and time (Linux) : Thu Jan 16 08:25:14 2020 Host name : nazare094.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 minute 54 seconds Total wall time used in DALTON: 46.29 seconds Date and time (Linux) : Thu Jan 16 08:25:14 2020 Host name : nazare094.cluster