************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 15:27:36 2019 Host name : nazare022.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=5.0 Atoms=1 B 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 5.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 5 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" Atomic type no. 2 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 ---------------------------- 9 : 0.00000000 0.00000000 0.40357083 Isotope 1 5 : 0.00000000 0.00000000 -0.69642917 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- B 11.009305 F 18.998403 Total mass: 30.007708 amu Natural abundance: 80.100 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- B 1 5.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6964291741 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 B z 3 2 F z 6 Symmetry B1 ( 2) 3 B x 1 4 F x 4 Symmetry B2 ( 3) 5 B y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- B F ------ ------ B : 0.000000 F : 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "F " and "B ". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ 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: F B 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.361739 0.000000 1.000000 0.000000 IC 2.361739 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213986.01 MHz ( 7.137805 cm-1) @ Nuclear repulsion energy : 40.909090909091 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 B s 1 2 B s 2 3 B s 3 4 B pz 6 5 B pz 9 6 B dxx 10 7 B dyy 13 8 B dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 B px 4 18 B px 7 19 B dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 B py 5 24 B py 8 25 B dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 B dxy 11 30 F dxy 26 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 0.14999156 0.38124050 1.27168142 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 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: 6 2 2 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -26.402679 -7.950611 -1.741053 -0.709081 -0.281738 -0.099937 Huckel EWMO eigenvalues for symmetry : 2 -0.868249 -0.171651 Huckel EWMO eigenvalues for symmetry : 3 -0.868249 -0.171651 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 15:27:36 2019 Host name : nazare022.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -119.509435038 6.12D+00 -1.20D+02 5 1 1 0 Virial theorem: -V/T = 1.922990 @ MULPOP B -0.35; F 0.35; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -120.681544259 1.81D+00 -1.17D+00 5 1 1 0 Virial theorem: -V/T = 1.885556 @ MULPOP B -0.92; F 0.92; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -120.780291358 4.08D-01 -9.87D-02 5 1 1 0 Virial theorem: -V/T = 1.911242 @ MULPOP B -1.37; F 1.37; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -120.788842987 7.16D-02 -8.55D-03 5 1 1 0 Virial theorem: -V/T = 1.907878 @ MULPOP B -1.34; F 1.34; ----------------------------------------------------------------------------- @ 5 -120.789359035 1.46D-02 -5.16D-04 5 1 1 0 Virial theorem: -V/T = 1.907911 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 6 -120.789395219 3.15D-03 -3.62D-05 5 1 1 0 Virial theorem: -V/T = 1.907863 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 7 -120.789396999 6.11D-04 -1.78D-06 5 1 1 0 Virial theorem: -V/T = 1.907879 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 8 -120.789397075 6.78D-05 -7.60D-08 5 1 1 0 Virial theorem: -V/T = 1.907875 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 9 -120.789397076 6.84D-06 -4.45D-10 5 1 1 0 Virial theorem: -V/T = 1.907875 @ MULPOP B -1.37; F 1.37; ----------------------------------------------------------------------------- @ 10 -120.789397076 8.27D-07 -4.58D-12 5 1 1 0 @ *** DIIS converged in 10 iterations ! @ Converged SCF energy, gradient: -120.789397075914 8.27D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 5 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.60440948 -8.04786604 -1.84759364 -0.86785649 -0.33741873 0.21913172 0.42608022 0.87968219 1.01715404 1.55270087 1.62305986 2.58407791 3.82672835 4.53072241 7.99869900 8.42900676 2 B1 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983 4.59059621 3 B2 -1.22225466 0.19852719 0.70407085 1.24442677 1.65057983 4.59059621 4 A2 0.87968219 3.82672835 E(LUMO) : 0.19852719 au (symmetry 3) - E(HOMO) : -0.33741873 au (symmetry 1) ------------------------------------------ gap : 0.53594592 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -120.789397075914 @ Nuclear repulsion: 40.909090909091 @ Electronic energy: -161.698487985005 @ Final gradient norm: 0.000000826809 Date and time (Linux) : Wed Oct 9 15:27:36 2019 Host name : nazare022.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 B :s 0.0002 -1.0150 0.0298 0.0358 -0.0478 -0.0490 -0.0051 2 B :s 0.0002 -0.1805 -1.0446 1.2906 0.4760 -0.2017 -0.4446 3 B :s 0.0022 0.1197 0.6166 -0.8599 0.4044 1.3003 1.9913 4 B :pz 0.0018 -0.0893 -0.6618 1.1008 -0.5279 0.3165 0.9302 5 B :pz -0.0008 0.0451 0.3354 -0.5758 0.0802 0.9119 -1.1700 6 B :dxx -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591 7 B :dyy -0.0012 -0.0024 0.0161 -0.0033 0.0027 -0.1012 -0.2591 8 B :dzz -0.0004 -0.0139 -0.0560 0.0978 -0.0471 -0.0008 -0.2846 9 F :s -1.0027 0.0181 -0.0052 0.0136 -0.0181 -0.0041 -0.0144 10 F :s -0.0168 -0.1189 -1.0744 0.1182 -0.2607 -0.2241 0.0550 11 F :s 0.0100 0.1911 0.7858 -1.1752 0.1549 -0.7611 -0.5091 12 F :pz 0.0091 0.1009 0.1190 -1.1280 0.0067 -0.1450 -0.0273 13 F :pz -0.0071 -0.0805 -0.1543 0.3042 -0.1120 -0.1385 0.5463 14 F :dxx 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019 15 F :dyy 0.0017 0.0071 -0.0047 -0.0017 0.0087 0.0104 -0.0019 16 F :dzz 0.0002 -0.0112 -0.0112 0.0114 -0.0187 -0.0001 -0.0116 Orbital 8 9 10 11 12 13 14 1 B :s -0.0000 -0.2667 0.9128 -0.4532 0.9900 -0.0000 1.2598 2 B :s -0.0000 -1.6211 3.8851 -3.0991 3.9090 -0.0000 5.8488 3 B :s 0.0000 0.4690 -3.0112 0.2667 -2.8819 0.0000 -3.0574 4 B :pz -0.0000 -0.2410 -0.9692 0.7618 -1.2643 -0.0000 3.8007 5 B :pz 0.0000 -0.2951 -0.1775 -0.2094 0.7099 0.0000 -1.7636 6 B :dxx 0.4921 0.4477 0.0707 0.6364 0.4614 -0.1645 -0.4139 7 B :dyy -0.4921 0.4477 0.0707 0.6364 0.4614 0.1645 -0.4139 8 B :dzz 0.0000 -0.5828 -0.6252 1.1895 -0.4645 0.0000 0.4377 9 F :s 0.0000 -0.0157 -0.1101 -0.0256 0.9570 0.0000 -0.5775 10 F :s 0.0000 -0.3084 -0.7083 -0.2080 3.5260 0.0000 -2.0781 11 F :s 0.0000 1.4888 1.0621 -0.1531 -5.0638 0.0000 -1.6407 12 F :pz -0.0000 0.4183 -1.1200 -0.3863 -0.5477 -0.0000 0.7285 13 F :pz -0.0000 -0.0358 2.8183 -0.4451 2.2107 -0.0000 -0.8089 14 F :dxx 0.0271 0.0133 -0.0676 -0.0337 0.0257 0.5181 -0.2846 15 F :dyy -0.0271 0.0133 -0.0676 -0.0337 0.0257 -0.5181 -0.2846 16 F :dzz 0.0000 -0.0125 0.0461 0.0085 0.3790 0.0000 0.5545 Orbital 15 1 B :s 3.4655 2 B :s 11.4878 3 B :s -6.6412 4 B :pz 2.5062 5 B :pz -1.1891 6 B :dxx -0.1332 7 B :dyy -0.1332 8 B :dzz -0.2150 9 F :s -0.2467 10 F :s -2.7867 11 F :s -5.2812 12 F :pz 0.2583 13 F :pz 2.0829 14 F :dxx 0.8705 15 F :dyy 0.8705 16 F :dzz 0.6300 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :px 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523 2 B :px -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116 3 B :dxz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015 4 F :px 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582 5 F :px -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218 6 F :dxz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 B :py 0.5889 -0.0640 1.5681 -1.6061 2.5378 2.9523 2 B :py -0.2904 -1.0860 -1.1703 0.1227 -1.1497 -1.3116 3 B :dyz 0.1291 -0.0551 -0.5094 -0.8753 1.5835 1.0015 4 F :py 0.9936 0.2770 -0.3279 -0.8662 -1.0315 -0.1582 5 F :py -0.4032 0.1810 -0.1057 2.8798 -1.1252 -1.9218 6 F :dyz -0.0695 -0.0187 -0.0328 0.0504 -0.0524 1.2461 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 B :dxy -0.9841 -0.3290 2 F :dxy -0.0542 1.0363 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 15:27:36 2019 Host name : nazare022.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster MP2 energy : -121.0171991493528765 Iter. 1: Coupled cluster CC2 energy : -121.0171105014082684 Iter. 2: Coupled cluster CC2 energy : -121.0182805106706638 Iter. 3: Coupled cluster CC2 energy : -121.0184063263405392 Iter. 4: Coupled cluster CC2 energy : -121.0183815402576499 Iter. 5: Coupled cluster CC2 energy : -121.0183806171990568 Iter. 6: Coupled cluster CC2 energy : -121.0183814061136758 Iter. 7: Coupled cluster CC2 energy : -121.0183814787975933 Iter. 8: Coupled cluster CC2 energy : -121.0183814755070983 CC2 energy converged to within 0.10D-07 is -121.018381475507 Final 2-norm of the CC vector function: 1.34550981D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.7893970759 Total MP2 energy: -121.0171991494 Total CC2 energy: -121.0183814755 +--------------------------------------------+ ! 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: 3902 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3234946954 8.8027384471 2 0.5241122353 14.2618194049 3 0.6721681985 18.2906271025 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.694886780081006 @@ 1 2 -120.494269240170993 @@ 1 3 -120.346213277028880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0648 % Double Excitation Contribution : 1.9352 % ||T1||/||T2|| : 7.1185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.988677 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.053923 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.082206 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.033479 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.033185 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.033185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198055 Printed all double excitations greater than 0.027822 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7396 % Double Excitation Contribution : 1.2604 % ||T1||/||T2|| : 8.8510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.982331 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.060783 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.038343 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.024041 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.038342 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.024041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198736 Printed all double excitations greater than 0.022454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2906 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1159 % Double Excitation Contribution : 3.8841 % ||T1||/||T2|| : 4.9745 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.964738 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.060639 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.047986 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.053582 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.067929 | | 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.045316 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.051756 | | 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.045313 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.051756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.196077 Printed all double excitations greater than 0.039416 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 45 Start vector guessed from diagonal ... selected element no. 46 Start vector guessed from diagonal ... selected element no. 34 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3019627534 8.2168245010 2 0.4172006987 11.3526085042 3 0.6432158028 17.5027923386 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.716418722064702 @@ 1 2 -120.601180776834369 @@ 1 3 -120.375165672753567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5980 % Double Excitation Contribution (+/-): 0.0782 % / 0.3239 % ||T1||/||T2|| : 15.7401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.991651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032051 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.022381 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.016188 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.016188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.012681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8425 % Double Excitation Contribution (+/-): 0.0286 % / 0.1290 % ||T1||/||T2|| : 25.1748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.993237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.013608 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.008125 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.011825 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.010801 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.010801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199842 Printed all double excitations greater than 0.007938 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.5028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7407 % Double Excitation Contribution (+/-): 0.4407 % / 0.8185 % ||T1||/||T2|| : 8.8551 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.980755 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.029544 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.027381 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.032869 | | 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.022677 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.023223 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.025723 | | 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.022677 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.023223 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.025723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022443 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076580763 8.3718021197 2 0.6614225103 17.9982220539 3 0.7072494927 19.2452376770 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.710723399198812 @@ 2 2 -120.356958965169767 @@ 2 3 -120.311131982851137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6970 % Double Excitation Contribution : 2.3030 % ||T1||/||T2|| : 6.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.987290 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060830 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100408 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.047328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9040 % Double Excitation Contribution : 4.0960 % ||T1||/||T2|| : 4.8388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.968038 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.058146 | | 2 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.046124 | | 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.050292 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.055434 | | 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050207 | | 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048608 | | 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048914 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.069764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2014 % Double Excitation Contribution : 1.7986 % ||T1||/||T2|| : 7.3890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.985961 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049098 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.058646 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045970 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.037632 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.037632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026823 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466156933 6.7107543816 2 0.5925338985 16.1236675699 3 0.6562898744 17.8585559263 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.771765782242397 @@ 2 2 -120.425847576991600 @@ 2 3 -120.362091601072507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7353 % Double Excitation Contribution (+/-): 0.0433 % / 0.2214 % ||T1||/||T2|| : 19.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.981919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010477 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026923 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 | | 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.010546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7844 % Double Excitation Contribution (+/-): 0.0491 % / 0.1666 % ||T1||/||T2|| : 21.5122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.981015 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013692 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012097 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.009785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199784 Printed all double excitations greater than 0.009287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5318 % Double Excitation Contribution (+/-): 0.4746 % / 0.9937 % ||T1||/||T2|| : 8.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.976067 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027938 | | 2 1 1 1 | 5 5 5 3 | 25 27 | (-) 1013 | -0.025784 | | 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024919 | | 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024346 | | 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024524 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.034720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024234 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3076580763 8.3718021197 2 0.6614225103 17.9982220539 3 0.7072494927 19.2452376770 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.710723399198812 @@ 3 2 -120.356958965169753 @@ 3 3 -120.311131982851165 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6970 % Double Excitation Contribution : 2.3030 % ||T1||/||T2|| : 6.5132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.987290 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.060830 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.100408 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.047328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.197684 Printed all double excitations greater than 0.030351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9040 % Double Excitation Contribution : 4.0960 % ||T1||/||T2|| : 4.8388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.968038 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.058146 | | 3 1 1 1 | 4 5 5 3 | 24 27 | 1012 | -0.046124 | | 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.050292 | | 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048608 | | 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048914 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.055434 | | 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050207 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.069764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040477 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2014 % Double Excitation Contribution : 1.7986 % ||T1||/||T2|| : 7.3890 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.985961 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049098 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.058646 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.045970 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.037632 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.037632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.198193 Printed all double excitations greater than 0.026823 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 21 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2466156933 6.7107543816 2 0.5925338985 16.1236675699 3 0.6562898744 17.8585559263 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.771765782242397 @@ 3 2 -120.425847576991615 @@ 3 3 -120.362091601072507 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7353 % Double Excitation Contribution (+/-): 0.0433 % / 0.2214 % ||T1||/||T2|| : 19.4113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.981919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.010477 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026923 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013527 | | 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.010546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199735 Printed all double excitations greater than 0.010290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.7844 % Double Excitation Contribution (+/-): 0.0491 % / 0.1666 % ||T1||/||T2|| : 21.5122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.981015 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.013692 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012097 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.009785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.199784 Printed all double excitations greater than 0.009287 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5318 % Double Excitation Contribution (+/-): 0.4746 % / 0.9937 % ||T1||/||T2|| : 8.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.976067 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | -0.027938 | | 3 1 1 1 | 5 5 5 3 | 25 27 | (-) 1013 | -0.025784 | | 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024346 | | 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024524 | | 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024919 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.034720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198526 Printed all double excitations greater than 0.024234 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.801 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8669675335 23.5913866529 2 1.0297864133 28.0219137464 3 1.0376424460 28.2356872716 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.151413941959305 @@ 4 2 -119.988595062210706 @@ 4 3 -119.980739029471579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1193 % Double Excitation Contribution : 6.8807 % ||T1||/||T2|| : 3.6788 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.964574 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.225890 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.054806 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.054802 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.054959 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.056551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.192997 Printed all double excitations greater than 0.052462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.0219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0896 % Double Excitation Contribution : 13.9104 % ||T1||/||T2|| : 2.4877 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 | 16 | | 0.646546 | | 3 2 | 1 1 | 11 | | 0.646485 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.325719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.185569 Printed all double excitations greater than 0.074593 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2602 % Double Excitation Contribution : 3.7398 % ||T1||/||T2|| : 5.0734 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 | 16 | | -0.685968 | | 3 2 | 1 1 | 11 | | 0.686026 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.051240 | | 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.051244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.196225 Printed all double excitations greater than 0.038677 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8189830078 22.2856612880 2 1.0269957553 27.9459760791 3 1.0293025100 28.0087460666 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.199398467659648 @@ 4 2 -119.991385720219824 @@ 4 3 -119.989078965554540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.8253 % Double Excitation Contribution (+/-): 0.0312 % / 0.1435 % ||T1||/||T2|| : 23.9033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.994534 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.012837 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.014132 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.013488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.199825 Printed all double excitations greater than 0.008360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7119 % Double Excitation Contribution (+/-): 0.4026 % / 0.8855 % ||T1||/||T2|| : 8.7541 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 | 16 | | 0.688748 | | 3 2 | 1 1 | 11 | | 0.688528 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.025260 | | 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.025249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022699 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0087 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6404 % Double Excitation Contribution (+/-): 0.4118 % / 5.9478 % ||T1||/||T2|| : 3.8372 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 | 16 | | -0.676428 | | 3 2 | 1 1 | 11 | | 0.676663 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.224699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.193536 Printed all double excitations greater than 0.050437 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -121.0183814755070983 Iter. 1: Coupled cluster CCSD energy : -121.0269449773225716 Iter. 2: Coupled cluster CCSD energy : -121.0306459840779638 Iter. 3: Coupled cluster CCSD energy : -121.0305258322731277 Iter. 4: Coupled cluster CCSD energy : -121.0305151169999078 Iter. 5: Coupled cluster CCSD energy : -121.0305157844864965 Iter. 6: Coupled cluster CCSD energy : -121.0305141015252843 Iter. 7: Coupled cluster CCSD energy : -121.0305141182749225 Iter. 8: Coupled cluster CCSD energy : -121.0305141337103692 Iter. 9: Coupled cluster CCSD energy : -121.0305141322948685 CCSD energy converged to within 0.10D-07 is -121.030514132295 Final 2-norm of the CC vector function: 3.79099821D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0183814755 Total CCSD energy: -121.0305141323 +--------------------------------------------+ ! 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: 3902 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 0.3222682032 8.7693638959 2 0.5194694933 14.1354839668 3 0.6782852829 18.4570814360 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.708245929094403 @@ 1 2 -120.511044639022259 @@ 1 3 -120.352228849431668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6158 % Double Excitation Contribution : 3.3842 % ||T1||/||T2|| : 5.3431 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.981481 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.062017 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.119717 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.057865 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.040936 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.040936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.196587 Printed all double excitations greater than 0.036793 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9050 % Double Excitation Contribution : 3.0950 % ||T1||/||T2|| : 5.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.974022 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.104088 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.069617 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.043711 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.069617 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.043711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196881 Printed all double excitations greater than 0.035185 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5018 % Double Excitation Contribution : 4.4982 % ||T1||/||T2|| : 4.6077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.961220 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.053443 | | 1 1 1 1 | 4 1 4 4 | 37 34 | 700 | 0.042503 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.058866 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.084429 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043840 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.044174 | | 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | 0.045908 | | 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | 0.045908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042418 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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 0.3025568333 8.2329902350 2 0.4206754943 11.4471625021 3 0.6469120475 17.6033722737 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.727957299040000 @@ 1 2 -120.609838638030567 @@ 1 3 -120.383602084827885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3132 % Double Excitation Contribution (+/-): 0.0827 % / 0.6041 % ||T1||/||T2|| : 12.0250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990653 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.048893 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.031533 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.020567 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.020567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.199312 Printed all double excitations greater than 0.016575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6786 % Double Excitation Contribution (+/-): 0.0301 % / 0.2913 % ||T1||/||T2|| : 17.6100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992700 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.024479 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012735 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015442 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.020465 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.020465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199678 Printed all double excitations greater than 0.011339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6034 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6299 % Double Excitation Contribution (+/-): 0.4319 % / 0.9381 % ||T1||/||T2|| : 8.4847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.979850 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.028230 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.036374 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.043790 | | 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023744 | | 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198625 Printed all double excitations greater than 0.023410 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3034465585 8.2572008917 2 0.6681263654 18.1806432284 3 0.6994825241 19.0338877110 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.727067573752365 @@ 2 2 -120.362387766942192 @@ 2 3 -120.331031608212129 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3138 % Double Excitation Contribution : 4.6862 % ||T1||/||T2|| : 4.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.975169 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079570 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.157296 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.072115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195258 Printed all double excitations greater than 0.043295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8724 % Double Excitation Contribution : 5.1276 % ||T1||/||T2|| : 4.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.957032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.047964 | | 2 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048855 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.048089 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064391 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051182 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.092304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194805 Printed all double excitations greater than 0.045288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3057 % Double Excitation Contribution : 7.6943 % ||T1||/||T2|| : 3.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.947412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.123720 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160035 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.112754 | | 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.058018 | | 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.058018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2485635531 6.7637583440 2 0.5945071790 16.1773632629 3 0.6618244088 18.0091582672 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.781950579194088 @@ 2 2 -120.436006953311264 @@ 2 3 -120.368689723500708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4988 % Double Excitation Contribution (+/-): 0.0445 % / 0.4567 % ||T1||/||T2|| : 14.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.981385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017277 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.044430 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5018 % Double Excitation Contribution (+/-): 0.0597 % / 0.4385 % ||T1||/||T2|| : 14.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.981314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032042 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026283 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0894 % Double Excitation Contribution (+/-): 0.4334 % / 1.4772 % ||T1||/||T2|| : 7.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.972636 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.029934 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.049629 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032447 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.046670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027645 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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 0.3034465585 8.2572008917 2 0.6681263654 18.1806432284 3 0.6994825241 19.0338877110 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.727067573752365 @@ 3 2 -120.362387766942192 @@ 3 3 -120.331031608212143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3138 % Double Excitation Contribution : 4.6862 % ||T1||/||T2|| : 4.5099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.975169 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.079570 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.157296 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.072115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.195258 Printed all double excitations greater than 0.043295 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8724 % Double Excitation Contribution : 5.1276 % ||T1||/||T2|| : 4.3014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.957032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.047964 | | 3 1 1 1 | 5 5 5 3 | 25 27 | 1013 | 0.048855 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.048089 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.064391 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.051182 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.092304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.194805 Printed all double excitations greater than 0.045288 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3057 % Double Excitation Contribution : 7.6943 % ||T1||/||T2|| : 3.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.947412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.123720 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.160035 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.112754 | | 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.058018 | | 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.058018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.192152 Printed all double excitations greater than 0.055477 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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 0.2485635531 6.7637583440 2 0.5945071790 16.1773632629 3 0.6618244088 18.0091582672 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.781950579194088 @@ 3 2 -120.436006953311264 @@ 3 3 -120.368689723500722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4988 % Double Excitation Contribution (+/-): 0.0445 % / 0.4567 % ||T1||/||T2|| : 14.0899 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.981385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.017277 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.044430 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.021837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.199498 Printed all double excitations greater than 0.014159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5018 % Double Excitation Contribution (+/-): 0.0597 % / 0.4385 % ||T1||/||T2|| : 14.1319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.981314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032042 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.026283 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0092 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0894 % Double Excitation Contribution (+/-): 0.4334 % / 1.4772 % ||T1||/||T2|| : 7.1652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.972636 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.029934 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.049629 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.032447 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.046670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198080 Printed all double excitations greater than 0.027645 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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 0.7064031101 19.2222064360 2 0.8824775282 24.0134350772 3 0.9472040947 25.7747345462 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.324111022198124 @@ 4 2 -120.148036604070441 @@ 4 3 -120.083310037593478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2943 % Double Excitation Contribution : 88.7057 % ||T1||/||T2|| : 0.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.325598 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.862997 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.253330 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.253330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.067214 Printed all double excitations greater than 0.188367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6563 % Double Excitation Contribution : 21.3437 % ||T1||/||T2|| : 1.9197 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.885280 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.370263 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.093891 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.093891 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.155686 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.114627 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.098619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.177377 Printed all double excitations greater than 0.092398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.1034 % Double Excitation Contribution : 92.8966 % ||T1||/||T2|| : 0.2765 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 | 16 | | 0.187741 | | 3 2 | 1 1 | 11 | | -0.187741 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.677324 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.677324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.053304 Printed all double excitations greater than 0.192766 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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 0.6958628522 18.9353914282 2 0.8201640203 22.3177982729 3 0.9556936574 26.0057472977 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.334651280110521 @@ 4 2 -120.210350111947093 @@ 4 3 -120.074820474925019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0049 % Double Excitation Contribution (+/-): 0.1943 % / 96.8007 % ||T1||/||T2|| : 0.1760 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 | 16 | | 0.120814 | | 3 2 | 1 1 | 11 | | -0.120814 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.919464 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.233628 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.233628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9919 Printed all single excitations greater than 0.034670 Printed all double excitations greater than 0.196972 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5115 % Double Excitation Contribution (+/-): 0.0415 % / 0.4470 % ||T1||/||T2|| : 14.2721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.993669 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.017709 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.017709 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.025890 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.029465 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013979 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 33.1206 % Double Excitation Contribution (+/-): 0.3006 % / 66.5789 % ||T1||/||T2|| : 0.7037 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 | 16 | | 0.403323 | | 3 2 | 1 1 | 11 | | 0.403323 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.571456 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.571455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.115101 Printed all double excitations greater than 0.163560 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 65 Number of t2 amplitudes : 3837 Total number of amplitudes in ccsd : 3902 Iter. 1: Coupled cluster RSTAR energy : -121.0305141322948685 Iter. 1: Coupled cluster CC3 energy : -121.0338427743476331 Iter. 2: Coupled cluster CC3 energy : -121.0338456442948711 Iter. 3: Coupled cluster CC3 energy : -121.0339493135154925 Iter. 4: Coupled cluster CC3 energy : -121.0339564782077844 Iter. 5: Coupled cluster CC3 energy : -121.0339544135653682 Iter. 6: Coupled cluster CC3 energy : -121.0339541378131116 Iter. 7: Coupled cluster CC3 energy : -121.0339541920693165 Iter. 8: Coupled cluster CC3 energy : -121.0339541927519775 CC3 energy converged to within 0.10D-07 is -121.033954192752 Final 2-norm of the CC vector function: 5.69616388D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0305141323 Total CC3 energy: -121.0339541928 +--------------------------------------------+ ! 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: 3902 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= 0.678285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3225301944 8.7764930402 2 0.5181427083 14.0993803121 3 0.6801043108 18.5065797039 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.711423998313265 @@ 1 2 -120.515811484418336 @@ 1 3 -120.353849881957160 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1512 % Double Excitation Contribution : 3.8488 % ||T1||/||T2|| : 4.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.979138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069981 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.126119 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059483 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.044062 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.044062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4481 % Double Excitation Contribution : 3.5519 % ||T1||/||T2|| : 5.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.972488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.105693 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080078 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.045235 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080078 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.045235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5484 % Double Excitation Contribution : 6.4516 % ||T1||/||T2|| : 3.8079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.949417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.066971 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.062194 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.108635 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.067633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193441 Printed all double excitations greater than 0.050800 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= 0.680104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322530 8.776494 2 0.518142 14.099365 3 0.680108 18.506673 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.353846450390463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1512 % Double Excitation Contribution : 3.8488 % ||T1||/||T2|| : 4.9982 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.979138 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069981 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.126119 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059483 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.044062 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.044062 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.196113 Printed all double excitations greater than 0.039237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4481 % Double Excitation Contribution : 3.5519 % ||T1||/||T2|| : 5.2109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.972488 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.105693 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.080078 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.045235 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.080078 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.045235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5484 % Double Excitation Contribution : 6.4516 % ||T1||/||T2|| : 3.8079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | -0.949417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.066971 | | 1 1 1 1 | 5 1 4 4 | 38 34 | 737 | -0.062194 | | 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.108635 | | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.067633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.193441 Printed all double excitations greater than 0.050800 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= 0.518142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322560 8.777307 2 0.518228 14.101711 Converged root to diff. -0.000086 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.515725822545363 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1739 % Double Excitation Contribution : 3.8261 % ||T1||/||T2|| : 5.0136 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.979254 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069560 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.125818 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059438 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.043931 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.043931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196137 Printed all double excitations greater than 0.039121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4736 % Double Excitation Contribution : 3.5264 % ||T1||/||T2|| : 5.2304 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.972606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.105675 | | 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.079461 | | 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.045186 | | 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.079461 | | 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.045186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037557 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.322560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.322594 8.778227 Converged root to diff. -0.000034 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -120.711360258869959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1989 % Double Excitation Contribution : 3.8011 % ||T1||/||T2|| : 5.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.979381 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069098 | | 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.125473 | | 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.059372 | | 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.043789 | | 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.043789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196162 Printed all double excitations greater than 0.038993 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 7739 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= 0.646912 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3031661631 8.2495709433 2 0.4216934180 11.4748616147 3 0.6503551486 17.6970638211 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -120.730788029662079 @@ 1 2 -120.612260774798656 @@ 1 3 -120.383599044166687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2377 % Double Excitation Contribution (+/-): 0.0923 % / 0.6700 % ||T1||/||T2|| : 11.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051471 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032358 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022055 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6447 % Double Excitation Contribution (+/-): 0.0337 % / 0.3216 % ||T1||/||T2|| : 16.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026265 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012935 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015660 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.021460 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.021460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1674 % Double Excitation Contribution (+/-): 0.5966 % / 1.2360 % ||T1||/||T2|| : 7.3190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.977153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.030481 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.047120 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.055764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027074 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= 0.650355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303167 8.249592 2 0.421694 11.474881 3 0.650367 17.697378 Converged root to diff. -0.000012 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -120.383587488501377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2377 % Double Excitation Contribution (+/-): 0.0923 % / 0.6700 % ||T1||/||T2|| : 11.4098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990043 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051471 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032358 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.022055 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.022055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199236 Printed all double excitations greater than 0.017462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6447 % Double Excitation Contribution (+/-): 0.0337 % / 0.3216 % ||T1||/||T2|| : 16.7468 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992598 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026265 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012935 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015660 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.021460 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.021460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199644 Printed all double excitations greater than 0.011921 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1674 % Double Excitation Contribution (+/-): 0.5966 % / 1.2360 % ||T1||/||T2|| : 7.3190 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 34 | | 0.977153 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 5 1 4 4 | 38 34 | (-) 737 | 0.030481 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | -0.047120 | | 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | -0.055764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.198159 Printed all double excitations greater than 0.027074 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= 0.421694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303190 8.250223 2 0.421670 11.474236 Converged root to diff. 0.000024 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -120.612283772502153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2422 % Double Excitation Contribution (+/-): 0.0917 % / 0.6661 % ||T1||/||T2|| : 11.4442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990085 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051311 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032316 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.021974 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.021974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017410 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6462 % Double Excitation Contribution (+/-): 0.0335 % / 0.3204 % ||T1||/||T2|| : 16.7812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 5 | 46 | | 0.992605 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.026190 | | 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.012931 | | 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | -0.015652 | | 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.021437 | | 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.021437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199646 Printed all double excitations greater than 0.011897 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303202 8.250533 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -120.730752663230732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2442 % Double Excitation Contribution (+/-): 0.0914 % / 0.6644 % ||T1||/||T2|| : 11.4594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 5 | 45 | | 0.990097 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051241 | | 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.032299 | | 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.021941 | | 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.021941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199243 Printed all double excitations greater than 0.017387 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.699483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036019166 8.2614283990 2 0.6692245914 18.2105274791 3 0.6958321043 18.9345547350 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.730352276169057 @@ 2 2 -120.364729601362058 @@ 2 3 -120.338122088479679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8460 % Double Excitation Contribution : 5.1540 % ||T1||/||T2|| : 4.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088619 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163705 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3643 % Double Excitation Contribution : 7.6357 % ||T1||/||T2|| : 3.4780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.937924 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059986 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057465 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111966 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056369 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.116839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192213 Printed all double excitations greater than 0.055266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3291 % Double Excitation Contribution : 11.6709 % ||T1||/||T2|| : 2.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.917695 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212533 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172345 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.187967 Printed all double excitations greater than 0.068326 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= 0.695832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303602 8.261436 2 0.669221 18.210434 3 0.695838 18.934717 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.338116142761947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8461 % Double Excitation Contribution : 5.1539 % ||T1||/||T2|| : 4.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972792 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088618 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163704 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3651 % Double Excitation Contribution : 7.6349 % ||T1||/||T2|| : 3.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.937944 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059987 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057467 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111941 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056349 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.116842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192214 Printed all double excitations greater than 0.055263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3283 % Double Excitation Contribution : 11.6717 % ||T1||/||T2|| : 2.7510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.917711 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212545 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172351 | | 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.187966 Printed all double excitations greater than 0.068328 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= 0.669221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303605 8.261523 2 0.669236 18.210843 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.364718018831169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8502 % Double Excitation Contribution : 5.1498 % ||T1||/||T2|| : 4.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.972813 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088525 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163660 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194782 Printed all double excitations greater than 0.045386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3970 % Double Excitation Contribution : 7.6030 % ||T1||/||T2|| : 3.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.938132 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059858 | | 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.057375 | | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111305 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056389 | | 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | -0.116565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192247 Printed all double excitations greater than 0.055147 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303643 8.262548 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -120.730311141714239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8984 % Double Excitation Contribution : 5.1016 % ||T1||/||T2|| : 4.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.973060 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087515 | | 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163043 | | 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045173 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.661824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2494517104 6.7879263338 2 0.5935470224 16.1512360737 3 0.6623820660 18.0243328908 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -120.784502482342191 @@ 2 2 -120.440407170332278 @@ 2 3 -120.371572126786717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.0494 % / 0.4980 % ||T1||/||T2|| : 13.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.980960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0715 % / 0.5131 % ||T1||/||T2|| : 13.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.980608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5693 % Double Excitation Contribution (+/-): 0.6026 % / 2.8281 % ||T1||/||T2|| : 5.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964594 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 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= 0.662382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249452 6.787930 2 0.593547 16.151231 3 0.662384 18.024380 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -120.371570408782915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.0494 % / 0.4980 % ||T1||/||T2|| : 13.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.980960 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0715 % / 0.5131 % ||T1||/||T2|| : 13.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.980608 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5693 % Double Excitation Contribution (+/-): 0.6026 % / 2.8281 % ||T1||/||T2|| : 5.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.964595 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 | | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 | | 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | 0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 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= 0.593547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249448 6.787814 2 0.593582 16.152179 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -120.440372521058961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.0493 % / 0.4973 % ||T1||/||T2|| : 13.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.980969 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019038 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045931 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.0713 % / 0.5122 % ||T1||/||T2|| : 13.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 5 | 22 | | 0.980624 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015913 | | 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035673 | | 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027079 | | 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015277 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249437 6.787516 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -120.784517555251981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4577 % Double Excitation Contribution (+/-): 0.0488 % / 0.4935 % ||T1||/||T2|| : 13.5425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 5 | 21 | | 0.981010 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018872 | | 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045786 | | 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014728 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3268 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= 0.699483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3036019166 8.2614283990 2 0.6692245914 18.2105274791 3 0.6958321043 18.9345547350 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.730352276169057 @@ 3 2 -120.364729601362058 @@ 3 3 -120.338122088479679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8460 % Double Excitation Contribution : 5.1540 % ||T1||/||T2|| : 4.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088619 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163705 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3643 % Double Excitation Contribution : 7.6357 % ||T1||/||T2|| : 3.4780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.937924 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059986 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057465 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111966 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056369 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.116839 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192213 Printed all double excitations greater than 0.055266 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3291 % Double Excitation Contribution : 11.6709 % ||T1||/||T2|| : 2.7511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.917695 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212533 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172345 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.187967 Printed all double excitations greater than 0.068326 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= 0.695832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303602 8.261436 2 0.669221 18.210434 3 0.695838 18.934717 Converged root to diff. -0.000006 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.338116142761947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8461 % Double Excitation Contribution : 5.1539 % ||T1||/||T2|| : 4.2898 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972792 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088618 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163704 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3651 % Double Excitation Contribution : 7.6349 % ||T1||/||T2|| : 3.4782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.937944 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059987 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057467 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111941 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056349 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.116842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192214 Printed all double excitations greater than 0.055263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3283 % Double Excitation Contribution : 11.6717 % ||T1||/||T2|| : 2.7510 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.917711 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.212545 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.172351 | | 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.116729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.187966 Printed all double excitations greater than 0.068328 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= 0.669221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303605 8.261523 2 0.669236 18.210843 Converged root to diff. -0.000015 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.364718018831169 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8502 % Double Excitation Contribution : 5.1498 % ||T1||/||T2|| : 4.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.972813 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.088525 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163660 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.194782 Printed all double excitations greater than 0.045386 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3970 % Double Excitation Contribution : 7.6030 % ||T1||/||T2|| : 3.4861 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.938132 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.059858 | | 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.057375 | | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.111305 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.056389 | | 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | -0.116565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.192247 Printed all double excitations greater than 0.055147 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.303605 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.303643 8.262548 Converged root to diff. -0.000038 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -120.730311141714239 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8984 % Double Excitation Contribution : 5.1016 % ||T1||/||T2|| : 4.3130 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.973060 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.087515 | | 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.163043 | | 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.073054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.194832 Printed all double excitations greater than 0.045173 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6498 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= 0.661824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2494517104 6.7879263338 2 0.5935470224 16.1512360737 3 0.6623820660 18.0243328908 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -120.784502482342191 @@ 3 2 -120.440407170332278 @@ 3 3 -120.371572126786717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.0494 % / 0.4980 % ||T1||/||T2|| : 13.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.980960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0715 % / 0.5131 % ||T1||/||T2|| : 13.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.980608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5693 % Double Excitation Contribution (+/-): 0.6026 % / 2.8281 % ||T1||/||T2|| : 5.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964594 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 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= 0.662382 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249452 6.787930 2 0.593547 16.151231 3 0.662384 18.024380 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -120.371570408782901 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4526 % Double Excitation Contribution (+/-): 0.0494 % / 0.4980 % ||T1||/||T2|| : 13.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.980960 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019068 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045955 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0715 % / 0.5131 % ||T1||/||T2|| : 13.0401 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.980608 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015987 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035697 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027089 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017776 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199414 Printed all double excitations greater than 0.015292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5693 % Double Excitation Contribution (+/-): 0.6026 % / 2.8281 % ||T1||/||T2|| : 5.3056 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.964595 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 1 4 | 5 36 | (+) 1335 | 0.039237 | | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | -0.102089 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039587 | | 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | 0.058931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.196539 Printed all double excitations greater than 0.037044 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= 0.593547 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249448 6.787814 2 0.593582 16.152179 Converged root to diff. -0.000035 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -120.440372521058961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4534 % Double Excitation Contribution (+/-): 0.0493 % / 0.4973 % ||T1||/||T2|| : 13.4889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.980969 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019038 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045931 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014786 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4165 % Double Excitation Contribution (+/-): 0.0713 % / 0.5122 % ||T1||/||T2|| : 13.0534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 5 | 22 | | 0.980624 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 3 1 4 | 4 36 | (-) 1334 | -0.015913 | | 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035673 | | 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.027079 | | 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.017771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015277 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.249448 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.249437 6.787516 Converged root to diff. 0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -120.784517555251981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4577 % Double Excitation Contribution (+/-): 0.0488 % / 0.4935 % ||T1||/||T2|| : 13.5425 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 5 | 21 | | 0.981010 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018872 | | 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.045786 | | 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.014728 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2764 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= 0.947204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6682048908 18.1827800135 2 0.8741221757 23.7860743694 3 0.9205758519 25.0501431997 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.365749301991556 @@ 4 2 -120.159832017054214 @@ 4 3 -120.113378340881354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3712 % Double Excitation Contribution : 92.6288 % ||T1||/||T2|| : 0.2821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.261452 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.890104 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.239743 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.239743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.054300 Printed all double excitations greater than 0.192488 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0639 % Double Excitation Contribution : 22.9361 % ||T1||/||T2|| : 1.8330 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.876945 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.331705 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.158053 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.158053 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.169367 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.121372 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.096116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.175572 Printed all double excitations greater than 0.095783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0638 % Double Excitation Contribution : 95.9362 % ||T1||/||T2|| : 0.2058 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 | 16 | | 0.141672 | | 3 2 | 1 1 | 11 | | -0.141672 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.687188 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.687188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.040318 Printed all double excitations greater than 0.195894 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= 0.920576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668549 18.192154 2 0.874208 23.788421 3 0.920758 25.055087 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= 0.920758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.668547 18.192091 2 0.874208 23.788405 3 0.920756 25.055054 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.113197871136776 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.1921 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3985 % Double Excitation Contribution : 92.6015 % ||T1||/||T2|| : 0.2827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.261952 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.889852 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.239997 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.239997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.054400 Printed all double excitations greater than 0.192459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.0897 % Double Excitation Contribution : 22.9103 % ||T1||/||T2|| : 1.8344 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.877090 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.332104 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.157433 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.157433 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.169287 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.121349 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.096159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.175602 Printed all double excitations greater than 0.095729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.0551 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0775 % Double Excitation Contribution : 95.9225 % ||T1||/||T2|| : 0.2062 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 | 16 | | 0.141910 | | 3 2 | 1 1 | 11 | | -0.141910 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.687154 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.687154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.040386 Printed all double excitations greater than 0.195880 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= 0.874208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669132 18.208008 2 0.874354 23.792374 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= 0.874354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.669130 18.207959 2 0.874353 23.792362 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.159600967563492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4466 % Double Excitation Contribution : 92.5534 % ||T1||/||T2|| : 0.2837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.262827 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.889439 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.240387 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.240387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.054577 Printed all double excitations greater than 0.192409 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.7924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1367 % Double Excitation Contribution : 22.8633 % ||T1||/||T2|| : 1.8368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.877354 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.332765 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.156355 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.156355 | | 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.169137 | | 4 1 1 1 | 1 7 3 3 | 5 29 | 2009 | -0.121278 | | 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | -0.096224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.175655 Printed all double excitations greater than 0.095631 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.669130 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671471 18.271655 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.671471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.671446 18.270983 Converged root to diff. 0.000025 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.362507884827210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.2710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6398 % Double Excitation Contribution : 92.3602 % ||T1||/||T2|| : 0.2876 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | -0.266320 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.887783 | | 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.241914 | | 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.241914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.055280 Printed all double excitations greater than 0.192208 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5508 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= 0.955694 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6532002604 17.7744832524 2 0.8196597419 22.3040761591 3 0.9305075305 25.3203979225 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -120.380753932328091 @@ 4 2 -120.214294450822052 @@ 4 3 -120.103446662258648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1825 % Double Excitation Contribution (+/-): 0.2277 % / 97.5898 % ||T1||/||T2|| : 0.1494 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 | 16 | | 0.102934 | | 3 2 | 1 1 | 11 | | -0.102934 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.927521 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.219461 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.219461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.029547 Printed all double excitations greater than 0.197805 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3041 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4328 % Double Excitation Contribution (+/-): 0.0476 % / 0.5196 % ||T1||/||T2|| : 13.2406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.993540 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.021582 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.021582 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028023 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.030362 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015062 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.5577 % Double Excitation Contribution (+/-): 0.3502 % / 79.0921 % ||T1||/||T2|| : 0.5087 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 | 16 | | 0.313402 | | 3 2 | 1 1 | 11 | | 0.313402 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.622406 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.622406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.090681 Printed all double excitations greater than 0.178261 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= 0.930508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653564 17.784394 2 0.819665 22.304220 3 0.930670 25.324810 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= 0.930670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.653562 17.784333 2 0.819665 22.304219 3 0.930669 25.324789 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -120.103285290893623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.7843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1880 % Double Excitation Contribution (+/-): 0.2276 % / 97.5844 % ||T1||/||T2|| : 0.1496 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 | 16 | | 0.103062 | | 3 2 | 1 1 | 11 | | -0.103062 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.927420 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.219701 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.219701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.029584 Printed all double excitations greater than 0.197800 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4331 % Double Excitation Contribution (+/-): 0.0476 % / 0.5193 % ||T1||/||T2|| : 13.2439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.993539 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.021551 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.021551 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.028021 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.030360 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199432 Printed all double excitations greater than 0.015058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3248 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.6150 % Double Excitation Contribution (+/-): 0.3496 % / 79.0353 % ||T1||/||T2|| : 0.5096 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 | 16 | | 0.313882 | | 3 2 | 1 1 | 11 | | 0.313882 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.622197 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.622197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.090808 Printed all double excitations greater than 0.178196 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= 0.819665 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.655081 17.825673 2 0.819709 22.305407 Converged root to diff. -0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -120.214245560186995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2118 % Double Excitation Contribution (+/-): 0.2271 % / 97.5611 % ||T1||/||T2|| : 0.1504 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 | 16 | | 0.103618 | | 3 2 | 1 1 | 11 | | -0.103618 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.927013 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.220660 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.220660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.029744 Printed all double excitations greater than 0.197776 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.3054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4351 % Double Excitation Contribution (+/-): 0.0473 % / 0.5176 % ||T1||/||T2|| : 13.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 5 | 9 | | 0.993545 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.021523 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.021523 | | 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.027956 | | 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.030337 | | 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.023970 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015032 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.655081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657109 17.880845 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.657109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.657086 17.880222 Converged root to diff. 0.000023 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -120.376868112172986 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.8802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2442 % Double Excitation Contribution (+/-): 0.2259 % / 97.5298 % ||T1||/||T2|| : 0.1515 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 | 16 | | 0.104371 | | 3 2 | 1 1 | 11 | | -0.104371 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.926480 | | 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.221883 | | 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.221883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9893 Printed all single excitations greater than 0.029961 Printed all double excitations greater than 0.197743 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -120.7893970759 Total MP2 energy: -121.0171991494 Total CC2 energy: -121.0183814755 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3234947 | 8.80274 | 70998.878 | 98.06 | | ^1A1 | 2 | 0.5241122 | 14.26182 | 115029.339 | 98.74 | | ^1A1 | 3 | 0.6721682 | 18.29063 | 147523.866 | 96.12 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3019628 | 8.21682 | 66273.163 | 99.60 | | ^3A1 | 2 | 0.4172007 | 11.35261 | 91564.969 | 99.84 | | ^3A1 | 3 | 0.6432158 | 17.50279 | 141169.550 | 98.74 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3076581 | 8.37180 | 67523.142 | 97.70 | | ^1B1 | 2 | 0.6614225 | 17.99822 | 145165.460 | 95.90 | | ^1B1 | 3 | 0.7072495 | 19.24524 | 155223.320 | 98.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2466157 | 6.71075 | 54125.888 | 99.74 | | ^3B1 | 2 | 0.5925339 | 16.12367 | 130046.158 | 99.78 | | ^3B1 | 3 | 0.6562899 | 17.85856 | 144038.977 | 98.53 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3076581 | 8.37180 | 67523.142 | 97.70 | | ^1B2 | 2 | 0.6614225 | 17.99822 | 145165.460 | 95.90 | | ^1B2 | 3 | 0.7072495 | 19.24524 | 155223.320 | 98.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2466157 | 6.71075 | 54125.888 | 99.74 | | ^3B2 | 2 | 0.5925339 | 16.12367 | 130046.158 | 99.78 | | ^3B2 | 3 | 0.6562899 | 17.85856 | 144038.977 | 98.53 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.8669675 | 23.59139 | 190277.378 | 93.12 | | ^1A2 | 2 | 1.0297864 | 28.02191 | 226011.991 | 86.09 | | ^1A2 | 3 | 1.0376424 | 28.23569 | 227736.191 | 96.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.8189830 | 22.28566 | 179745.992 | 99.83 | | ^3A2 | 2 | 1.0269958 | 27.94598 | 225399.513 | 98.71 | | ^3A2 | 3 | 1.0293025 | 28.00875 | 225905.787 | 93.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.6948867801 2 ^1A1 -120.4942692402 3 ^1A1 -120.3462132770 1 ^3A1 -120.7164187221 2 ^3A1 -120.6011807768 3 ^3A1 -120.3751656728 1 ^1B1 -120.7107233992 2 ^1B1 -120.3569589652 3 ^1B1 -120.3111319829 1 ^3B1 -120.7717657822 2 ^3B1 -120.4258475770 3 ^3B1 -120.3620916011 1 ^1B2 -120.7107233992 2 ^1B2 -120.3569589652 3 ^1B2 -120.3111319829 1 ^3B2 -120.7717657822 2 ^3B2 -120.4258475770 3 ^3B2 -120.3620916011 1 ^1A2 -120.1514139420 2 ^1A2 -119.9885950622 3 ^1A2 -119.9807390295 1 ^3A2 -120.1993984677 2 ^3A2 -119.9913857202 3 ^3A2 -119.9890789656 Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0183814755 Total CCSD energy: -121.0305141323 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3222682 | 8.76936 | 70729.694 | 96.62 | | ^1A1 | 2 | 0.5194695 | 14.13548 | 114010.374 | 96.91 | | ^1A1 | 3 | 0.6782853 | 18.45708 | 148866.411 | 95.50 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3025568 | 8.23299 | 66403.549 | 99.31 | | ^3A1 | 2 | 0.4206755 | 11.44716 | 92327.598 | 99.68 | | ^3A1 | 3 | 0.6469120 | 17.60337 | 141980.782 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3034466 | 8.25720 | 66598.821 | 95.31 | | ^1B1 | 2 | 0.6681264 | 18.18064 | 146636.786 | 94.87 | | ^1B1 | 3 | 0.6994825 | 19.03389 | 153518.668 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2485636 | 6.76376 | 54553.394 | 99.50 | | ^3B1 | 2 | 0.5945072 | 16.17736 | 130479.243 | 99.50 | | ^3B1 | 3 | 0.6618244 | 18.00916 | 145253.667 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3034466 | 8.25720 | 66598.821 | 95.31 | | ^1B2 | 2 | 0.6681264 | 18.18064 | 146636.786 | 94.87 | | ^1B2 | 3 | 0.6994825 | 19.03389 | 153518.668 | 92.31 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2485636 | 6.76376 | 54553.394 | 99.50 | | ^3B2 | 2 | 0.5945072 | 16.17736 | 130479.243 | 99.50 | | ^3B2 | 3 | 0.6618244 | 18.00916 | 145253.667 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.7064031 | 19.22221 | 155037.561 | 11.29 | | ^1A2 | 2 | 0.8824775 | 24.01344 | 193681.428 | 78.66 | | ^1A2 | 3 | 0.9472041 | 25.77473 | 207887.268 | 7.10 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6958629 | 18.93539 | 152724.242 | 3.00 | | ^3A2 | 2 | 0.8201640 | 22.31780 | 180005.194 | 99.51 | | ^3A2 | 3 | 0.9556937 | 26.00575 | 209750.511 | 33.12 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.7082459291 2 ^1A1 -120.5110446390 3 ^1A1 -120.3522288494 1 ^3A1 -120.7279572990 2 ^3A1 -120.6098386380 3 ^3A1 -120.3836020848 1 ^1B1 -120.7270675738 2 ^1B1 -120.3623877669 3 ^1B1 -120.3310316082 1 ^3B1 -120.7819505792 2 ^3B1 -120.4360069533 3 ^3B1 -120.3686897235 1 ^1B2 -120.7270675738 2 ^1B2 -120.3623877669 3 ^1B2 -120.3310316082 1 ^3B2 -120.7819505792 2 ^3B2 -120.4360069533 3 ^3B2 -120.3686897235 1 ^1A2 -120.3241110222 2 ^1A2 -120.1480366041 3 ^1A2 -120.0833100376 1 ^3A2 -120.3346512801 2 ^3A2 -120.2103501119 3 ^3A2 -120.0748204749 Total SCF energy: -120.7893970759 Total RSTAR energy: -121.0305141323 Total CC3 energy: -121.0339541928 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.3225939 | 8.77823 | 70801.184 | 96.20 | | ^1A1 | 2 | 0.5182284 | 14.10171 | 113737.979 | 96.47 | | ^1A1 | 3 | 0.6801077 | 18.50667 | 149266.395 | 93.55 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.3032015 | 8.25053 | 66545.043 | 99.24 | | ^3A1 | 2 | 0.4216704 | 11.47424 | 92545.959 | 99.65 | | ^3A1 | 3 | 0.6503667 | 17.69738 | 142738.991 | 98.17 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.3036431 | 8.26255 | 66641.946 | 94.90 | | ^1B1 | 2 | 0.6692362 | 18.21084 | 146880.361 | 92.40 | | ^1B1 | 3 | 0.6958380 | 18.93472 | 152718.798 | 88.33 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.2494366 | 6.78752 | 54745.014 | 99.46 | | ^3B1 | 2 | 0.5935817 | 16.15218 | 130276.117 | 99.42 | | ^3B1 | 3 | 0.6623838 | 18.02438 | 145376.435 | 96.57 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.3036431 | 8.26255 | 66641.946 | 94.90 | | ^1B2 | 2 | 0.6692362 | 18.21084 | 146880.361 | 92.40 | | ^1B2 | 3 | 0.6958380 | 18.93472 | 152718.798 | 88.33 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.2494366 | 6.78752 | 54745.014 | 99.46 | | ^3B2 | 2 | 0.5935817 | 16.15218 | 130276.117 | 99.42 | | ^3B2 | 3 | 0.6623838 | 18.02438 | 145376.435 | 96.57 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.6714463 | 18.27098 | 147365.430 | 7.64 | | ^1A2 | 2 | 0.8743532 | 23.79236 | 191898.350 | 77.14 | | ^1A2 | 3 | 0.9207563 | 25.05505 | 202082.652 | 4.08 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.6570861 | 17.88022 | 144213.724 | 2.24 | | ^3A2 | 2 | 0.8197086 | 22.30541 | 179905.248 | 99.44 | | ^3A2 | 3 | 0.9306689 | 25.32479 | 204258.212 | 20.62 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -120.7113602589 2 ^1A1 -120.5157258225 3 ^1A1 -120.3538464504 1 ^3A1 -120.7307526632 2 ^3A1 -120.6122837725 3 ^3A1 -120.3835874885 1 ^1B1 -120.7303111417 2 ^1B1 -120.3647180188 3 ^1B1 -120.3381161428 1 ^3B1 -120.7845175553 2 ^3B1 -120.4403725211 3 ^3B1 -120.3715704088 1 ^1B2 -120.7303111417 2 ^1B2 -120.3647180188 3 ^1B2 -120.3381161428 1 ^3B2 -120.7845175553 2 ^3B2 -120.4403725211 3 ^3B2 -120.3715704088 1 ^1A2 -120.3625078848 2 ^1A2 -120.1596009676 3 ^1A2 -120.1131978711 1 ^3A2 -120.3768681122 2 ^3A2 -120.2142455602 3 ^3A2 -120.1032852909 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1132.684 147.188 Date and time (Linux) : Wed Oct 9 15:30:03 2019 Host name : nazare022.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 18 minutes 53 seconds Total wall time used in DALTON: 2 minutes 27 seconds Date and time (Linux) : Wed Oct 9 15:30:03 2019 Host name : nazare022.cluster