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*****************
* O R C A *
*****************
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,#####'' ,,,,##########,,,, '''####''' '####
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,,##'' '''############,,,, ,,,,,,###''
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,#' '#, ## ## ,#' '#, #''# ,####, ,#,
## ## ## ,#' ## #' '# #' ,# #
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'#######' ## ## '#######' #' '# '####' # #
#########################################################
# -***- #
# Department of theory and spectroscopy #
# #
# Frank Neese #
# #
# Directorship, Architecture, Infrastructure #
# SHARK, DRIVERS #
# Core code/Algorithms in most modules #
# #
# Max Planck Institute fuer Kohlenforschung #
# Kaiser Wilhelm Platz 1 #
# D-45470 Muelheim/Ruhr #
# Germany #
# #
# All rights reserved #
# -***- #
#########################################################
Program Version 6.1.0 - RELEASE -
(GIT: $679e74b$)
($2025-06-10 18:02:51 +0200$)
With contributions from (in alphabetic order):
[Max-Planck-Institut fuer Kohlenforschung]
Daniel Aravena : Magnetic Suceptibility
Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation)
Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum
Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC
Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD
Dmytro Bykov : pre 5.0 version of the SCF Hessian
Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD
Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE
Pauline Colinet : FMM embedding
Dipayan Datta : RHF DLPNO-CCSD density
Achintya Kumar Dutta : EOM-CC, STEOM-CC
Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements
Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme
Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS
Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization
Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
Ingolf Harden : AUTO-CI MPn and infrastructure
Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT
Lee Huntington : MR-EOM, pCC
Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM
Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT
Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4
Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2
Axel Koslowski : Symmetry handling
Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0)
Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC
Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC
Spencer Leger : CASSCF response
Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON
Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file
Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding
Dimitrios Pantazis : SARC Basis sets
Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients
Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS
Petra Pikulova : Analytic Raman intensities
Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient
Shashank Vittal Rao : ES-AILFT, MagRelax
Christoph Reimann : Effective Core Potentials
Marius Retegan : Local ZFS, SOC
Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples
Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients
Masaaki Saitow : Open-shell DLPNO-CCSD energy and density
Barbara Sandhoefer : DKH picture change effects
Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path
Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants
Bernardo de Souza : ESD, SOC TD-DFT
Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C
Van Anh Tran : RI-MP2 g-tensors
Willem Van den Heuvel : Paramagnetic NMR
Zikuan Wang : NOTCH, Electric field optimization
Frank Wennmohs : Technical directorship and infrastructure
Hang Xu : AUTO-CI-Response properties
[FACCTs GmbH]
Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos,
Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev
APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel,
DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids,
MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM,
Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR
[Other institutions]
V. Asgeirsson : NEB
Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3
Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED
Martin Brehm : Molecular dynamics
Ronald Cardenas : ETS/NOCV
Martina Colucci : COVALED
Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets
Marvin Friede : D4 for Fr, Ra, Ac-Lr
Lars Goerigk : TD-DFT with DH, B97 family of functionals
Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF
Waldemar Hujo : DFT-NL
H. Jonsson : NEB
Holger Kruse : gCP
Marcel Mueller : wB97X-3c, vDZP basis set
Hagen Neugebauer : wr2SCAN, Native XTB
Gianluca Regni : ADLD/ADEX
Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis
Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN
We gratefully acknowledge several colleagues who have allowed us to
interface, adapt or use parts of their codes:
Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods
Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG
Ulf Ekstrom : XCFun DFT Library
Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
Frank Weinhold : gennbo (NPA and NBO analysis)
Simon Mueller : openCOSMO-RS
Christopher J. Cramer and Donald G. Truhlar : smd solvation model
S Lehtola, MJT Oliveira, MAL Marques : LibXC Library
Liviu Ungur et al : ANISO software
Your calculation uses the libint2 library for the computation of 2-el integrals
For citations please refer to: http://libint.valeyev.net
Your ORCA version has been built with support for libXC version: 7.0.0
For citations please refer to: https://libxc.gitlab.io
This ORCA versions uses:
CBLAS interface : Fast vector & matrix operations
LAPACKE interface : Fast linear algebra routines
SCALAPACK package : Parallel linear algebra routines
Shared memory : Shared parallel matrices
BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED
Core in use : SapphireRapids
Copyright (c) 2011-2014, The OpenBLAS Project
***********************************
* Starting time: Thu Aug 27 11:20:10 2026
* Host name: algochem-pc1
* Process ID: 11788
* Working dir.: /home/kilian/NMRProject/Butadien/p_{0,0}
***********************************
***************************************
The coordinates will be read from file: orca.xyz
***************************************
Your calculation utilizes the atom-pairwise dispersion correction
based on EEQ partial charges (D4)
Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!)
================================================================================
----- Orbital basis set information -----
Your calculation utilizes the basis: def2-SVP
F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005).
----- AuxJ basis set information -----
Your calculation utilizes the auxiliary basis: def2/J
H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997).
================================================================================
WARNINGS
Please study these warnings very carefully!
================================================================================
WARNING: Geometry Optimization
===> : Switching off AutoStart
For restart on a previous wavefunction, please use MOREAD
================================================================================
INPUT FILE
================================================================================
NAME = orca.inp
| 1> !PBE D4 DEF2-SVP OPT
| 2>
| 3> %PAL NPROCS 10 END
| 4>
| 5> * xyzfile 0 1 orca.xyz
| 6>
| 7> ****END OF INPUT****
================================================================================
*****************************
* Geometry Optimization Run *
*****************************
Geometry optimization settings:
Update method Update .... BFGS
Choice of coordinates CoordSys .... (2022) Redundant Internals
Initial Hessian InHess .... Almloef's Model
Max. no of cycles MaxIter .... 50
Convergence Tolerances:
Energy Change TolE .... 5.0000e-06 Eh
Max. Gradient TolMAXG .... 3.0000e-04 Eh/bohr
RMS Gradient TolRMSG .... 1.0000e-04 Eh/bohr
Max. Displacement TolMAXD .... 4.0000e-03 bohr
RMS Displacement TolRMSD .... 2.0000e-03 bohr
Strict Convergence .... False
------------------------------------------------------------------------------
ORCA OPTIMIZATION COORDINATE SETUP
------------------------------------------------------------------------------
The optimization will be done in redundant internal coordinates (2022)
Making redundant internal coordinates ... (2022 redundants) done
Evaluating the initial hessian ... (Almloef) done
Evaluating the coordinates ... done
Calculating the B-matrix .... done
Calculating the G-matrix .... done
The number of degrees of freedom .... 15
-----------------------------------------------------------------
Redundant Internal Coordinates
-----------------------------------------------------------------
Definition Initial Value Approx d2E/dq
-----------------------------------------------------------------
1. B(C 1,C 0) 1.3327 0.771044
2. B(H 2,C 0) 1.0758 0.379370
3. B(H 3,C 0) 1.0868 0.364407
4. B(H 4,C 1) 1.0926 0.356691
5. B(H 5,C 1) 1.1054 0.340252
6. A(H 2,C 0,H 3) 117.9073 0.293785
7. A(C 1,C 0,H 2) 124.1292 0.369550
8. A(C 1,C 0,H 3) 117.9635 0.367006
9. A(H 4,C 1,H 5) 119.9971 0.287837
10. A(C 0,C 1,H 5) 118.5105 0.362724
11. A(C 0,C 1,H 4) 121.4924 0.365663
12. D(H 4,C 1,C 0,H 3) -0.0000 0.042631
13. D(H 5,C 1,C 0,H 2) -0.0004 0.042631
14. D(H 5,C 1,C 0,H 3) 179.9996 0.042631
15. D(H 4,C 1,C 0,H 2) 180.0000 0.042631
-----------------------------------------------------------------
Number of atoms .... 6
Number of degrees of freedom .... 15
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 1 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.662086 -0.047244 -0.014495
C -0.667632 0.037700 0.014720
H 1.207765 -0.974386 -0.017417
H 1.231467 0.878155 -0.036778
H -1.177933 1.003796 0.016446
H -1.255753 -0.898022 0.037525
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.251161 -0.089278 -0.027392
1 C 6.0000 0 12.011 -1.261642 0.071243 0.027817
2 H 1.0000 0 1.008 2.282345 -1.841323 -0.032913
3 H 1.0000 0 1.008 2.327135 1.659472 -0.069500
4 H 1.0000 0 1.008 -2.225971 1.896900 0.031078
5 H 1.0000 0 1.008 -2.373029 -1.697016 0.070912
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.332748648052 0.00000000 0.00000000
H 1 2 0 1.075809647330 124.12918074 0.00000000
H 1 2 3 1.086763343351 117.96352474 179.99999408
H 2 1 3 1.092589388056 121.49244017 179.99999481
H 2 1 3 1.105432964928 118.51046179 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.518529950172 0.00000000 0.00000000
H 1 2 0 2.032985605685 124.12918074 0.00000000
H 1 2 3 2.053685091318 117.96352474 179.99999408
H 2 1 3 2.064694720255 121.49244017 179.99999481
H 2 1 3 2.088965563123 118.51046179 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 6
Number of basis functions ... 48
Number of shells ... 24
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 142
# of shells in Aux-J ... 50
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 300
Shell pairs after pre-screening ... 300
Total number of primitive shell pairs ... 1028
Primitive shell pairs kept ... 937
la=0 lb=0: 105 shell pairs
la=1 lb=0: 112 shell pairs
la=1 lb=1: 36 shell pairs
la=2 lb=0: 28 shell pairs
la=2 lb=1: 16 shell pairs
la=2 lb=2: 3 shell pairs
Checking whether 4 symmetric matrices of dimension 48 fit in memory
:Max Core in MB = 4096.00
MB in use = 3.57
MB left = 4092.43
MB needed = 0.04
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 33.315705403329 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 3.916e-03
Time for diagonalization ... 0.001 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.003 sec
Total time needed ... 0.014 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 25294
Total number of batches ... 398
Average number of points per batch ... 63
Average number of grid points per atom ... 4216
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 8.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 142
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 16
Basis Dimension Dim .... 48
Nuclear Repulsion ENuc .... 33.3157054033 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 50
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
------------------------------
INITIAL GUESS: MODEL POTENTIAL
------------------------------
Loading Hartree-Fock densities ... done
Calculating cut-offs ... done
Initializing the effective Hamiltonian ... done
Setting up the integral package (SHARK) ... done
Starting the Coulomb interaction ... done ( 0.1 sec)
Making the grid ... done ( 0.2 sec)
Mapping shells ... done
Starting the XC term evaluation ... done ( 0.0 sec)
promolecular density results
# of electrons = 15.999203710
EX = -11.349937741
EC = -0.488229039
EX+EC = -11.838166780
Transforming the Hamiltonian ... done ( 0.0 sec)
Diagonalizing the Hamiltonian ... done ( 0.0 sec)
Back transforming the eigenvectors ... done ( 0.0 sec)
Now organizing SCF variables ... done
------------------
INITIAL GUESS DONE ( 0.3 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.8 sec
Maximum memory used throughout the entire GUESS-calculation: 5.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -78.3457498974974555 0.00e+00 1.77e-02 6.09e-02 1.48e-01 0.700 0.7
2 -78.3769030822282389 -3.12e-02 1.29e-02 3.69e-02 7.44e-02 0.700 0.1
***Turning on AO-DIIS***
3 -78.3886610397886727 -1.18e-02 5.05e-03 1.04e-02 2.46e-02 0.700 0.0
4 -78.3953132389439702 -6.65e-03 7.52e-03 1.72e-02 1.01e-02 0.000 0.3
5 -78.4099832440476519 -1.47e-02 1.85e-03 4.10e-03 5.95e-03 0.000 0.2
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
6 -78.4100952087593157 -1.12e-04 6.55e-04 1.45e-03 1.46e-03 0.2
*** Restarting incremental Fock matrix formation ***
7 -78.4101019168860205 -6.71e-06 4.48e-04 1.32e-03 2.33e-04 0.1
8 -78.4101001997742344 1.72e-06 2.16e-04 1.05e-03 7.25e-04 0.1
9 -78.4101026232017375 -2.42e-06 1.39e-04 3.48e-04 9.49e-05 0.0
10 -78.4101025321174916 9.11e-08 7.38e-05 1.77e-04 1.52e-04 0.0
11 -78.4101027259507930 -1.94e-07 5.52e-06 1.41e-05 4.49e-06 0.0
12 -78.4101027260303454 -7.96e-11 1.80e-06 5.12e-06 2.18e-06 0.3
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 12 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.41010272638491 Eh -2133.64737 eV
Components:
Nuclear Repulsion : 33.31570540332886 Eh 906.56643 eV
Electronic Energy : -111.72580812971376 Eh -3040.21380 eV
One Electron Energy: -170.12263823999871 Eh -4629.27233 eV
Two Electron Energy: 58.39683011028495 Eh 1589.05853 eV
Virial components:
Potential Energy : -155.89273186973878 Eh -4242.05690 eV
Kinetic Energy : 77.48262914335386 Eh 2108.40953 eV
Virial Ratio : 2.01197008404703
DFT components:
N(Alpha) : 7.999997584523 electrons
N(Beta) : 7.999997584523 electrons
N(Total) : 15.999995169046 electrons
E(X) : -11.649435197027 Eh
E(C) : -0.500548872027 Eh
E(XC) : -12.149984069055 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.9552e-11 Tolerance : 1.0000e-08
Last MAX-Density change ... 5.1176e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.8048e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4622e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.1795e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 2.3688e-06 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.897722 -269.3307
1 2.0000 -9.894303 -269.2377
2 2.0000 -0.679055 -18.4780
3 2.0000 -0.510288 -13.8856
4 2.0000 -0.419064 -11.4033
5 2.0000 -0.365512 -9.9461
6 2.0000 -0.309032 -8.4092
7 2.0000 -0.242582 -6.6010
8 0.0000 -0.026433 -0.7193
9 0.0000 0.061858 1.6832
10 0.0000 0.081752 2.2246
11 0.0000 0.097494 2.6529
12 0.0000 0.167344 4.5537
13 0.0000 0.290099 7.8940
14 0.0000 0.367767 10.0075
15 0.0000 0.404428 11.0051
16 0.0000 0.408945 11.1280
17 0.0000 0.453461 12.3393
18 0.0000 0.507440 13.8081
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.070110
1 C : -0.078231
2 H : 0.034410
3 H : 0.034124
4 H : 0.039691
5 H : 0.040116
Sum of atomic charges: -0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.130380 s : 3.130380
pz : 0.985638 p : 2.915363
px : 0.985793
py : 0.943931
dz2 : 0.001359 d : 0.024367
dxz : 0.004655
dyz : 0.000028
dx2y2 : 0.006372
dxy : 0.011953
1 C s : 3.142840 s : 3.142840
pz : 0.984862 p : 2.911247
px : 0.988190
py : 0.938195
dz2 : 0.001406 d : 0.024143
dxz : 0.004762
dyz : 0.000023
dx2y2 : 0.006700
dxy : 0.011252
2 H s : 0.941372 s : 0.941372
pz : 0.005141 p : 0.024218
px : 0.007029
py : 0.012048
3 H s : 0.941967 s : 0.941967
pz : 0.005097 p : 0.023909
px : 0.007311
py : 0.011502
4 H s : 0.936968 s : 0.936968
pz : 0.004980 p : 0.023341
px : 0.006460
py : 0.011901
5 H s : 0.937021 s : 0.937021
pz : 0.004831 p : 0.022863
px : 0.007055
py : 0.010977
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.052427
1 C : -0.055810
2 H : 0.024058
3 H : 0.025622
4 H : 0.028890
5 H : 0.029667
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.889579 s : 2.889579
pz : 0.960805 p : 3.095238
px : 1.086927
py : 1.047507
dz2 : 0.004398 d : 0.067610
dxz : 0.009704
dyz : 0.000060
dx2y2 : 0.020476
dxy : 0.032972
1 C s : 2.899225 s : 2.899225
pz : 0.961895 p : 3.090330
px : 1.087647
py : 1.040788
dz2 : 0.004255 d : 0.066255
dxz : 0.009658
dyz : 0.000057
dx2y2 : 0.020939
dxy : 0.031346
2 H s : 0.905589 s : 0.905589
pz : 0.015127 p : 0.070353
px : 0.019119
py : 0.036106
3 H s : 0.905947 s : 0.905947
pz : 0.014844 p : 0.068431
px : 0.019117
py : 0.034470
4 H s : 0.903539 s : 0.903539
pz : 0.014312 p : 0.067571
px : 0.016982
py : 0.036276
5 H s : 0.904853 s : 0.904853
pz : 0.013749 p : 0.065480
px : 0.018384
py : 0.033348
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.0701 6.0000 -0.0701 4.0218 4.0218 -0.0000
1 C 6.0782 6.0000 -0.0782 4.0151 4.0151 -0.0000
2 H 0.9656 1.0000 0.0344 0.9743 0.9743 0.0000
3 H 0.9659 1.0000 0.0341 0.9740 0.9740 0.0000
4 H 0.9603 1.0000 0.0397 0.9733 0.9733 0.0000
5 H 0.9599 1.0000 0.0401 0.9740 0.9740 -0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0882 B( 0-C , 2-H ) : 0.9615 B( 0-C , 3-H ) : 0.9572
B( 1-C , 4-H ) : 0.9556 B( 1-C , 5-H ) : 0.9564
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.582 sec
Sum of individual times .... 2.462 sec ( 95.4%)
SCF preparation .... 0.524 sec ( 20.3%)
Fock matrix formation .... 1.240 sec ( 48.0%)
Startup .... 0.020 sec ( 1.6% of F)
Split-RI-J .... 0.205 sec ( 16.5% of F)
XC integration .... 0.740 sec ( 59.7% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.037 sec ( 5.1% of XC)
Density eval. .... 0.013 sec ( 1.7% of XC)
XC-Functional eval. .... 0.029 sec ( 4.0% of XC)
XC-Potential eval. .... 0.017 sec ( 2.3% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.071 sec ( 2.7%)
Total Energy calculation .... 0.120 sec ( 4.7%)
Population analysis .... 0.004 sec ( 0.2%)
Orbital Transformation .... 0.004 sec ( 0.2%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.425 sec ( 16.5%)
SOSCF solution .... 0.074 sec ( 2.9%)
Finished LeanSCF after 2.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 4.5 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.001908103
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.412010829727
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000048234 -0.000001818 -0.000001073
2 C : -0.000047064 0.000003136 0.000001033
3 H : 0.000007075 0.000002718 -0.000000188
4 H : 0.000005388 -0.000004992 -0.000000071
5 H : -0.000007186 -0.000003520 0.000000198
6 H : -0.000006448 0.000004477 0.000000100
Difference to translation invariance:
: -0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0000692389
RMS gradient ... 0.0000163198
MAX gradient ... 0.0000482344
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.005110939 -0.016425929 0.000047561
2 C : 0.003417885 0.015825744 -0.000233931
3 H : -0.007745806 0.015904391 0.000013993
4 H : -0.010505459 -0.007134908 0.000311114
5 H : 0.004992769 -0.003445216 -0.000078096
6 H : 0.004729672 -0.004724082 -0.000060641
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000038750 0.0000023825 -0.0000038202
Norm of the Cartesian gradient ... 0.0333756715
RMS gradient ... 0.0078667212
MAX gradient ... 0.0164259294
-------
TIMINGS
-------
Total SCF gradient time .... 0.126 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.004 sec ( 2.9%)
RI-J Coulomb gradient .... 0.050 sec ( 40.1%)
XC gradient .... 0.029 sec ( 23.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 6
Number of internal coordinates .... 15
Current Energy .... -78.412010830 Eh
Current gradient norm .... 0.033375672 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Evaluating the initial hessian .... (Almloef) done
Projecting the Hessian .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.997369590
Lowest eigenvalues of augmented Hessian:
-0.002038247 0.042630680 0.042630680 0.042630680 0.313472071
Length of the computed step .... 0.072674966
The final length of the internal step .... 0.072674966
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0187645955
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0194662684 RMS(Int)= 1.6224173724
done
Storing new coordinates .... done
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
RMS gradient 0.0074437947 0.0001000000 NO
MAX gradient 0.0176355595 0.0003000000 NO
RMS step 0.0187645955 0.0020000000 NO
MAX step 0.0462380196 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0245 Max(Angles) 1.28
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3327 -0.012631 0.0086 1.3414
2. B(H 2,C 0) 1.0758 -0.017636 0.0245 1.1003
3. B(H 3,C 0) 1.0868 -0.011586 0.0167 1.1035
4. B(H 4,C 1) 1.0926 -0.005378 0.0079 1.1005
5. B(H 5,C 1) 1.1054 0.001481 -0.0023 1.1031
6. A(H 2,C 0,H 3) 117.91 0.002623 -0.47 117.44
7. A(C 1,C 0,H 2) 124.13 0.005453 -0.81 123.32
8. A(C 1,C 0,H 3) 117.96 -0.008076 1.28 119.25
9. A(H 4,C 1,H 5) 120.00 0.006471 -1.18 118.82
10. A(C 0,C 1,H 5) 118.51 -0.007148 1.20 119.71
11. A(C 0,C 1,H 4) 121.49 0.000677 -0.03 121.47
12. D(H 4,C 1,C 0,H 3) -0.00 0.000002 -0.00 -0.00
13. D(H 5,C 1,C 0,H 2) -0.00 -0.000002 0.00 0.00
14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00
15. D(H 4,C 1,C 0,H 2) 180.00 0.000000 -0.00 180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 3.989 %)
Internal coordinates : 0.000 s ( 3.134 %)
B/P matrices and projection : 0.000 s (23.362 %)
Hessian update/contruction : 0.000 s (15.954 %)
Making the step : 0.000 s (21.652 %)
Converting the step to Cartesian: 0.000 s ( 5.698 %)
Storing new data : 0.000 s ( 4.558 %)
Checking convergence : 0.000 s ( 3.989 %)
Final printing : 0.000 s (17.094 %)
Total time : 0.000 s
Time for energy+gradient : 5.343 s
Time for complete geometry iter : 5.922 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 2 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.665639 -0.040083 -0.014641
C -0.673464 0.032503 0.014894
H 1.219432 -0.990828 -0.017517
H 1.255722 0.892108 -0.037468
H -1.196393 1.000848 0.016895
H -1.270935 -0.894549 0.037838
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.257876 -0.075746 -0.027667
1 C 6.0000 0 12.011 -1.272663 0.061421 0.028145
2 H 1.0000 0 1.008 2.304393 -1.872394 -0.033103
3 H 1.0000 0 1.008 2.372970 1.685841 -0.070804
4 H 1.0000 0 1.008 -2.260855 1.891330 0.031927
5 H 1.0000 0 1.008 -2.401720 -1.690454 0.071504
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.341394350907 0.00000000 0.00000000
H 1 2 0 1.100277753591 123.31743894 0.00000000
H 1 2 3 1.103494229201 119.24663732 179.99794521
H 2 1 3 1.100523433989 121.46686077 179.99991991
H 2 1 3 1.103142794204 119.71370697 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.534867960802 0.00000000 0.00000000
H 1 2 0 2.079223625533 123.31743894 0.00000000
H 1 2 3 2.085301883553 119.24663732 179.99794521
H 2 1 3 2.079687894202 121.46686077 179.99991991
H 2 1 3 2.084637767653 119.71370697 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 6
Number of basis functions ... 48
Number of shells ... 24
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 142
# of shells in Aux-J ... 50
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 300
Shell pairs after pre-screening ... 300
Total number of primitive shell pairs ... 1028
Primitive shell pairs kept ... 935
la=0 lb=0: 105 shell pairs
la=1 lb=0: 112 shell pairs
la=1 lb=1: 36 shell pairs
la=2 lb=0: 28 shell pairs
la=2 lb=1: 16 shell pairs
la=2 lb=2: 3 shell pairs
Checking whether 4 symmetric matrices of dimension 48 fit in memory
:Max Core in MB = 4096.00
MB in use = 3.59
MB left = 4092.41
MB needed = 0.04
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.1 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 33.021832019733 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.085e-03
Time for diagonalization ... 0.000 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.004 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 25303
Total number of batches ... 398
Average number of points per batch ... 63
Average number of grid points per atom ... 4217
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.4 seconds
Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 5.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
1 -78.4111389502265013 0.00e+00 8.25e-04 2.25e-03 6.97e-03 0.700 0.6
2 -78.4111965811958385 -5.76e-05 6.95e-04 1.88e-03 4.43e-03 0.700 0.6
***Turning on AO-DIIS***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
3 -78.4112340370501784 -3.75e-05 1.66e-03 4.48e-03 2.76e-03 0.2
*** Restarting incremental Fock matrix formation ***
4 -78.4113147500502237 -8.07e-05 5.80e-04 2.51e-03 5.15e-04 0.0
5 -78.4113060262307897 8.72e-06 4.25e-04 1.98e-03 1.59e-03 0.1
6 -78.4113165813233763 -1.06e-05 9.64e-05 3.21e-04 8.17e-05 0.0
7 -78.4113165419731786 3.94e-08 5.16e-05 1.65e-04 1.14e-04 0.0
8 -78.4113166588796844 -1.17e-07 1.00e-05 2.82e-05 6.75e-06 0.5
9 -78.4113166596031306 -7.23e-10 3.96e-06 1.13e-05 4.72e-06 0.2
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 9 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.41131665983502 Eh -2133.68040 eV
Components:
Nuclear Repulsion : 33.02183201973310 Eh 898.56973 eV
Electronic Energy : -111.43314867956812 Eh -3032.25013 eV
One Electron Energy: -169.55969573777256 Eh -4613.95389 eV
Two Electron Energy: 58.12654705820443 Eh 1581.70376 eV
Virial components:
Potential Energy : -155.80987962339762 Eh -4239.80237 eV
Kinetic Energy : 77.39856296356260 Eh 2106.12197 eV
Virial Ratio : 2.01308491601775
DFT components:
N(Alpha) : 7.999997488679 electrons
N(Beta) : 7.999997488679 electrons
N(Total) : 15.999994977358 electrons
E(X) : -11.628443779831 Eh
E(C) : -0.499468053240 Eh
E(XC) : -12.127911833071 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 7.2345e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.1311e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.9573e-06 Tolerance : 5.0000e-09
Last DIIS Error ... 2.7608e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 4.7239e-06 Tolerance : 1.0000e-05
Last Orbital Rotation ... 6.2667e-06 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 3 sec
Finished LeanSCF after 3.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 4.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.001906541
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.413223200530
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000048951 -0.000001823 -0.000001089
2 C : -0.000048930 0.000002839 0.000001078
3 H : 0.000008276 0.000002245 -0.000000210
4 H : 0.000006917 -0.000004171 -0.000000114
5 H : -0.000007933 -0.000003036 0.000000210
6 H : -0.000007281 0.000003946 0.000000124
Difference to translation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Norm of the Dispersion gradient ... 0.0000713003
RMS gradient ... 0.0000168057
MAX gradient ... 0.0000489512
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001214792 -0.008317552 0.000055277
2 C : -0.003757292 0.007328231 0.000011900
3 H : 0.000372796 0.001062112 -0.000019497
4 H : -0.002823441 0.001908533 0.000045083
5 H : 0.001740080 0.000432435 -0.000043284
6 H : 0.003253065 -0.002413759 -0.000049479
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000035330 0.0000032432 -0.0000041233
Norm of the Cartesian gradient ... 0.0130764084
RMS gradient ... 0.0030821390
MAX gradient ... 0.0083175515
-------
TIMINGS
-------
Total SCF gradient time .... 0.307 sec
Densities .... 0.000 sec ( 0.0%)
One electron gradient .... 0.017 sec ( 5.6%)
RI-J Coulomb gradient .... 0.148 sec ( 48.0%)
XC gradient .... 0.097 sec ( 31.7%)
Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 6
Number of internal coordinates .... 15
Current Energy .... -78.413223201 Eh
Current gradient norm .... 0.013076408 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.300
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999264131
Lowest eigenvalues of augmented Hessian:
-0.000341397 0.042630677 0.042630680 0.042630680 0.222887863
Length of the computed step .... 0.038384419
The final length of the internal step .... 0.038384419
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0099108144
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0101510704 RMS(Int)= 2.2943146537
done
Storing new coordinates .... done
The predicted energy change is .... -0.000170950
Previously predicted energy change .... -0.001024506
Actually observed energy change .... -0.001212371
Ratio of predicted to observed change .... 1.183370873
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0012123708 0.0000050000 NO
RMS gradient 0.0023334273 0.0001000000 NO
MAX gradient 0.0053306433 0.0003000000 NO
RMS step 0.0099108144 0.0020000000 NO
MAX step 0.0211968748 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0041 Max(Angles) 1.21
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3414 -0.000946 0.0018 1.3432
2. B(H 2,C 0) 1.1003 -0.000730 0.0041 1.1044
3. B(H 3,C 0) 1.1035 0.000102 0.0017 1.1052
4. B(H 4,C 1) 1.1005 -0.000447 0.0017 1.1023
5. B(H 5,C 1) 1.1031 0.000266 -0.0008 1.1024
6. A(H 2,C 0,H 3) 117.44 0.001774 -0.46 116.98
7. A(C 1,C 0,H 2) 123.32 0.003557 -0.76 122.56
8. A(C 1,C 0,H 3) 119.25 -0.005331 1.21 120.46
9. A(H 4,C 1,H 5) 118.82 0.004013 -1.06 117.76
10. A(C 0,C 1,H 5) 119.71 -0.004414 1.07 120.79
11. A(C 0,C 1,H 4) 121.47 0.000401 -0.02 121.45
12. D(H 4,C 1,C 0,H 3) -0.00 0.000001 -0.00 -0.00
13. D(H 5,C 1,C 0,H 2) 0.00 -0.000001 0.00 0.00
14. D(H 5,C 1,C 0,H 3) -180.00 0.000000 -0.00 -180.00
15. D(H 4,C 1,C 0,H 2) 180.00 -0.000000 0.00 180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 3.609 %)
Internal coordinates : 0.000 s ( 2.972 %)
B/P matrices and projection : 0.000 s (23.142 %)
Hessian update/contruction : 0.000 s (27.601 %)
Making the step : 0.000 s (12.314 %)
Converting the step to Cartesian: 0.000 s ( 4.034 %)
Storing new data : 0.000 s ( 4.246 %)
Checking convergence : 0.000 s ( 5.732 %)
Final printing : 0.000 s (16.348 %)
Total time : 0.000 s
Time for energy+gradient : 6.115 s
Time for complete geometry iter : 6.752 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 3 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.668072 -0.033194 -0.014759
C -0.673392 0.028357 0.014930
H 1.219193 -0.990196 -0.017520
H 1.271070 0.892752 -0.037824
H -1.204853 0.994028 0.017157
H -1.280089 -0.891747 0.038017
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.262473 -0.062728 -0.027891
1 C 6.0000 0 12.011 -1.272526 0.053586 0.028214
2 H 1.0000 0 1.008 2.303940 -1.871198 -0.033109
3 H 1.0000 0 1.008 2.401973 1.687056 -0.071477
4 H 1.0000 0 1.008 -2.276842 1.878440 0.032421
5 H 1.0000 0 1.008 -2.419018 -1.685158 0.071843
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.343203438319 0.00000000 0.00000000
H 1 2 0 1.104351768939 122.55868875 0.00000000
H 1 2 3 1.105221380547 120.46112875 179.99632266
H 2 1 3 1.102259905827 121.44780538 180.00018859
H 2 1 3 1.102363663141 120.78799948 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.538286640564 0.00000000 0.00000000
H 1 2 0 2.086922398807 122.55868875 0.00000000
H 1 2 3 2.088565726588 120.46112875 179.99632266
H 2 1 3 2.082969350414 121.44780538 180.00018859
H 2 1 3 2.083165423323 120.78799948 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 6
Number of basis functions ... 48
Number of shells ... 24
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 142
# of shells in Aux-J ... 50
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 300
Shell pairs after pre-screening ... 300
Total number of primitive shell pairs ... 1028
Primitive shell pairs kept ... 935
la=0 lb=0: 105 shell pairs
la=1 lb=0: 112 shell pairs
la=1 lb=1: 36 shell pairs
la=2 lb=0: 28 shell pairs
la=2 lb=1: 16 shell pairs
la=2 lb=2: 3 shell pairs
Checking whether 4 symmetric matrices of dimension 48 fit in memory
:Max Core in MB = 4096.00
MB in use = 3.59
MB left = 4092.41
MB needed = 0.04
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.962356131826 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.135e-03
Time for diagonalization ... 0.015 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.030 sec
Total time needed ... 0.069 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 25303
Total number of batches ... 398
Average number of points per batch ... 63
Average number of grid points per atom ... 4217
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.6 sec
Maximum memory used throughout the entire GUESS-calculation: 5.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -78.4115261942569930 0.00e+00 1.17e-03 2.77e-03 3.24e-04 0.1
*** Restarting incremental Fock matrix formation ***
2 -78.4115554929318535 -2.93e-05 4.15e-04 1.33e-03 3.38e-04 0.0
3 -78.4115564267814591 -9.34e-07 2.34e-04 8.58e-04 3.51e-04 0.0
4 -78.4115565440968396 -1.17e-07 1.85e-04 5.40e-04 3.24e-04 0.0
5 -78.4115570401217212 -4.96e-07 8.77e-05 2.62e-04 1.20e-04 0.0
6 -78.4115571016911872 -6.16e-08 5.44e-05 1.59e-04 7.60e-05 0.1
7 -78.4115571660500166 -6.44e-08 6.67e-06 2.37e-05 5.09e-06 0.1
8 -78.4115571664371203 -3.87e-10 9.14e-07 2.96e-06 7.34e-07 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 8 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.41155716661066 Eh -2133.68695 eV
Components:
Nuclear Repulsion : 32.96235613182566 Eh 896.95131 eV
Electronic Energy : -111.37391329843632 Eh -3030.63826 eV
One Electron Energy: -169.44345473963367 Eh -4610.79081 eV
Two Electron Energy: 58.06954144119734 Eh 1580.15256 eV
Virial components:
Potential Energy : -155.79559341601754 Eh -4239.41362 eV
Kinetic Energy : 77.38403624940689 Eh 2105.72668 eV
Virial Ratio : 2.01327820267596
DFT components:
N(Alpha) : 7.999997578120 electrons
N(Beta) : 7.999997578120 electrons
N(Total) : 15.999995156241 electrons
E(X) : -11.624970333448 Eh
E(C) : -0.499259388362 Eh
E(XC) : -12.124229721810 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 3.8710e-10 Tolerance : 1.0000e-08
Last MAX-Density change ... 2.9556e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 9.1412e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 1.7170e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 7.3397e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 9.9162e-07 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 1 sec
Finished LeanSCF after 1.2 sec
Maximum memory used throughout the entire LEANSCF-calculation: 4.6 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.001905846
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.413463012868
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000049464 -0.000001812 -0.000001101
2 C : -0.000049600 0.000002446 0.000001097
3 H : 0.000008363 0.000002344 -0.000000213
4 H : 0.000007523 -0.000003683 -0.000000132
5 H : -0.000008077 -0.000002859 0.000000211
6 H : -0.000007673 0.000003564 0.000000137
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: -0.0000000000 0.0000000000 -0.0000000000
Norm of the Dispersion gradient ... 0.0000721747
RMS gradient ... 0.0000170117
MAX gradient ... 0.0000495999
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.001347836 -0.003714260 0.000007320
2 C : -0.004389008 0.002922355 0.000069644
3 H : 0.001185134 -0.001122669 -0.000016239
4 H : -0.000591812 0.002185340 -0.000008877
5 H : 0.000751701 0.000733457 -0.000023713
6 H : 0.001696150 -0.001004222 -0.000028135
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000029050 0.0000039336 -0.0000040612
Norm of the Cartesian gradient ... 0.0074967876
RMS gradient ... 0.0017670098
MAX gradient ... 0.0043890085
-------
TIMINGS
-------
Total SCF gradient time .... 0.153 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.005 sec ( 3.2%)
RI-J Coulomb gradient .... 0.070 sec ( 46.0%)
XC gradient .... 0.040 sec ( 26.0%)
Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 6
Number of internal coordinates .... 15
Current Energy .... -78.413463013 Eh
Current gradient norm .... 0.007496788 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.450
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999439084
Lowest eigenvalues of augmented Hessian:
-0.000156143 0.042630679 0.042630680 0.042630680 0.125631111
Length of the computed step .... 0.033507864
The final length of the internal step .... 0.033507864
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0086516932
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0083521196 RMS(Int)= 0.0086527031
done
Storing new coordinates .... done
The predicted energy change is .... -0.000078159
Previously predicted energy change .... -0.000170950
Actually observed energy change .... -0.000239812
Ratio of predicted to observed change .... 1.402823560
New trust radius .... 0.450000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0002398123 0.0000050000 NO
RMS gradient 0.0013830795 0.0001000000 NO
MAX gradient 0.0026766094 0.0003000000 NO
RMS step 0.0086516932 0.0020000000 NO
MAX step 0.0191091343 0.0040000000 NO
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0015 Max(Angles) 1.09
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3432 0.002061 -0.0011 1.3421
2. B(H 2,C 0) 1.1044 0.001564 -0.0002 1.1041
3. B(H 3,C 0) 1.1052 0.001508 -0.0015 1.1037
4. B(H 4,C 1) 1.1023 0.000280 0.0005 1.1028
5. B(H 5,C 1) 1.1024 -0.000096 -0.0001 1.1022
6. A(H 2,C 0,H 3) 116.98 0.000851 -0.40 116.58
7. A(C 1,C 0,H 2) 122.56 0.001826 -0.70 121.86
8. A(C 1,C 0,H 3) 120.46 -0.002677 1.09 121.56
9. A(H 4,C 1,H 5) 117.76 0.002070 -0.97 116.79
10. A(C 0,C 1,H 5) 120.79 -0.002032 0.92 121.71
11. A(C 0,C 1,H 4) 121.45 -0.000038 0.05 121.50
12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 -0.00 -0.00
13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 0.00 0.00
14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00
15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 3.366 %)
Internal coordinates : 0.000 s ( 2.970 %)
B/P matrices and projection : 0.000 s (26.733 %)
Hessian update/contruction : 0.000 s (20.990 %)
Making the step : 0.000 s (17.624 %)
Converting the step to Cartesian: 0.000 s ( 3.564 %)
Storing new data : 0.000 s ( 3.960 %)
Checking convergence : 0.000 s ( 4.752 %)
Final printing : 0.000 s (15.842 %)
Total time : 0.001 s
Time for energy+gradient : 4.191 s
Time for complete geometry iter : 4.761 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 4 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.669527 -0.026851 -0.014855
C -0.671248 0.025123 0.014913
H 1.215702 -0.986421 -0.017480
H 1.282741 0.890508 -0.038065
H -1.210590 0.986986 0.017358
H -1.286133 -0.889346 0.038130
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.265223 -0.050741 -0.028073
1 C 6.0000 0 12.011 -1.268474 0.047476 0.028182
2 H 1.0000 0 1.008 2.297344 -1.864065 -0.033033
3 H 1.0000 0 1.008 2.424030 1.682815 -0.071933
4 H 1.0000 0 1.008 -2.287683 1.865133 0.032803
5 H 1.0000 0 1.008 -2.430439 -1.680621 0.072056
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.342112165195 0.00000000 0.00000000
H 1 2 0 1.104122962330 121.86260105 0.00000000
H 1 2 3 1.103683352390 121.55600151 179.99600138
H 2 1 3 1.102758259016 121.49501326 180.00010412
H 2 1 3 1.102214786211 121.71168768 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.536224433222 0.00000000 0.00000000
H 1 2 0 2.086490016978 121.86260105 0.00000000
H 1 2 3 2.085659274585 121.55600151 179.99600138
H 2 1 3 2.083911101460 121.49501326 180.00010412
H 2 1 3 2.082884086697 121.71168768 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 6
Number of basis functions ... 48
Number of shells ... 24
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 142
# of shells in Aux-J ... 50
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 300
Shell pairs after pre-screening ... 300
Total number of primitive shell pairs ... 1028
Primitive shell pairs kept ... 935
la=0 lb=0: 105 shell pairs
la=1 lb=0: 112 shell pairs
la=1 lb=1: 36 shell pairs
la=2 lb=0: 28 shell pairs
la=2 lb=1: 16 shell pairs
la=2 lb=2: 3 shell pairs
Checking whether 4 symmetric matrices of dimension 48 fit in memory
:Max Core in MB = 4096.00
MB in use = 3.59
MB left = 4092.41
MB needed = 0.04
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.971263053835 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.131e-03
Time for diagonalization ... 0.000 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 25304
Total number of batches ... 398
Average number of points per batch ... 63
Average number of grid points per atom ... 4217
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.4 sec
Maximum memory used throughout the entire GUESS-calculation: 5.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -78.4116241545371793 0.00e+00 9.77e-04 2.42e-03 2.82e-04 0.0
*** Restarting incremental Fock matrix formation ***
2 -78.4116457903858617 -2.16e-05 3.69e-04 1.20e-03 2.83e-04 0.0
3 -78.4116464511150895 -6.61e-07 2.26e-04 8.45e-04 3.71e-04 0.0
4 -78.4116465146468045 -6.35e-08 1.82e-04 5.77e-04 2.90e-04 0.0
5 -78.4116470326419517 -5.18e-07 5.82e-05 1.65e-04 7.29e-05 0.0
6 -78.4116470394775149 -6.84e-09 3.64e-05 9.00e-05 6.79e-05 0.0
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.41164707878859 Eh -2133.68939 eV
Components:
Nuclear Repulsion : 32.97126305383509 Eh 897.19368 eV
Electronic Energy : -111.38291013262366 Eh -3030.88307 eV
One Electron Energy: -169.45904819665552 Eh -4611.21513 eV
Two Electron Energy: 58.07613806403184 Eh 1580.33206 eV
Virial components:
Potential Energy : -155.79904983840765 Eh -4239.50768 eV
Kinetic Energy : 77.38740275961905 Eh 2105.81829 eV
Virial Ratio : 2.01323528484799
DFT components:
N(Alpha) : 7.999997734704 electrons
N(Beta) : 7.999997734704 electrons
N(Total) : 15.999995469408 electrons
E(X) : -11.625905162781 Eh
E(C) : -0.499292219658 Eh
E(XC) : -12.125197382439 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 6.8356e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 8.9997e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 3.6380e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.6904e-03 Tolerance : 5.0000e-07
Last Orbital Gradient ... 6.7856e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 4.9224e-05 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 0 sec
Finished LeanSCF after 0.6 sec
Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.001905570
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.413552648987
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.0 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000049805 -0.000001819 -0.000001108
2 C : -0.000049885 0.000002052 0.000001108
3 H : 0.000008183 0.000002562 -0.000000211
4 H : 0.000007842 -0.000003320 -0.000000143
5 H : -0.000008059 -0.000002744 0.000000210
6 H : -0.000007886 0.000003269 0.000000145
Difference to translation invariance:
: 0.0000000000 0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Norm of the Dispersion gradient ... 0.0000725989
RMS gradient ... 0.0000171117
MAX gradient ... 0.0000498852
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000667365 -0.000002379 -0.000014665
2 C : -0.001980480 -0.000186300 0.000046391
3 H : 0.000603876 -0.000902560 -0.000005428
4 H : 0.000250726 0.000741355 -0.000013494
5 H : 0.000216295 0.000366278 -0.000007753
6 H : 0.000242219 -0.000016393 -0.000005052
Difference to translation invariance:
: 0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000022505 0.0000045833 -0.0000059178
Norm of the Cartesian gradient ... 0.0025370631
RMS gradient ... 0.0005979915
MAX gradient ... 0.0019804805
-------
TIMINGS
-------
Total SCF gradient time .... 0.141 sec
Densities .... 0.000 sec ( 0.1%)
One electron gradient .... 0.004 sec ( 2.9%)
RI-J Coulomb gradient .... 0.058 sec ( 41.4%)
XC gradient .... 0.038 sec ( 27.2%)
Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 6
Number of internal coordinates .... 15
Current Energy .... -78.413552649 Eh
Current gradient norm .... 0.002537063 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.450
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999978455
Lowest eigenvalues of augmented Hessian:
-0.000010570 0.042630680 0.042630680 0.042630682 0.115764866
Length of the computed step .... 0.006564460
The final length of the internal step .... 0.006564460
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0016949364
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0016481796 RMS(Int)= 0.0016948573
done
Storing new coordinates .... done
The predicted energy change is .... -0.000005285
Previously predicted energy change .... -0.000078159
Actually observed energy change .... -0.000089636
Ratio of predicted to observed change .... 1.146842723
New trust radius .... 0.675000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000896361 0.0000050000 NO
RMS gradient 0.0005548920 0.0001000000 NO
MAX gradient 0.0015275300 0.0003000000 NO
RMS step 0.0016949364 0.0020000000 YES
MAX step 0.0032170952 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0012 Max(Angles) 0.18
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The optimization has not yet converged - more geometry cycles are needed
---------------------------------------------------------------------------
Redundant Internal Coordinates
(Angstroem and degrees)
Definition Value dE/dq Step New-Value
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3421 0.001528 -0.0011 1.3410
2. B(H 2,C 0) 1.1041 0.001083 -0.0012 1.1029
3. B(H 3,C 0) 1.1037 0.000756 -0.0010 1.1027
4. B(H 4,C 1) 1.1028 0.000214 -0.0002 1.1026
5. B(H 5,C 1) 1.1022 -0.000121 0.0002 1.1024
6. A(H 2,C 0,H 3) 116.58 0.000087 -0.06 116.52
7. A(C 1,C 0,H 2) 121.86 0.000251 -0.11 121.75
8. A(C 1,C 0,H 3) 121.56 -0.000338 0.17 121.73
9. A(H 4,C 1,H 5) 116.79 0.000401 -0.18 116.61
10. A(C 0,C 1,H 5) 121.71 -0.000037 0.11 121.82
11. A(C 0,C 1,H 4) 121.50 -0.000364 0.07 121.57
12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 0.00 -0.00
13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 -0.00 0.00
14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00
15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 3.989 %)
Internal coordinates : 0.000 s ( 2.926 %)
B/P matrices and projection : 0.000 s (31.915 %)
Hessian update/contruction : 0.000 s (23.138 %)
Making the step : 0.000 s (11.436 %)
Converting the step to Cartesian: 0.000 s ( 3.989 %)
Storing new data : 0.000 s ( 3.723 %)
Checking convergence : 0.000 s ( 5.851 %)
Final printing : 0.000 s (13.032 %)
Total time : 0.000 s
Time for energy+gradient : 2.855 s
Time for complete geometry iter : 3.487 s
*************************************************************
* GEOMETRY OPTIMIZATION CYCLE 5 *
*************************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.669563 -0.025862 -0.014868
C -0.670180 0.024969 0.014891
H 1.214011 -0.985017 -0.017456
H 1.284243 0.889307 -0.038087
H -1.211488 0.985553 0.017393
H -1.286149 -0.888952 0.038126
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.265291 -0.048873 -0.028096
1 C 6.0000 0 12.011 -1.266456 0.047185 0.028141
2 H 1.0000 0 1.008 2.294148 -1.861413 -0.032986
3 H 1.0000 0 1.008 2.426867 1.680548 -0.071974
4 H 1.0000 0 1.008 -2.289381 1.862426 0.032869
5 H 1.0000 0 1.008 -2.430469 -1.679875 0.072048
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.341037108487 0.00000000 0.00000000
H 1 2 0 1.102908814571 121.74815726 0.00000000
H 1 2 3 1.102681257417 121.72962304 179.99635160
H 2 1 3 1.102607344042 121.56957765 180.00003309
H 2 1 3 1.102365336287 121.82144927 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.534192870465 0.00000000 0.00000000
H 1 2 0 2.084195610227 121.74815726 0.00000000
H 1 2 3 2.083765589527 121.72962304 179.99635160
H 2 1 3 2.083625913491 121.56957765 180.00003309
H 2 1 3 2.083168585110 121.82144927 0.00000000
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 6
Number of basis functions ... 48
Number of shells ... 24
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 142
# of shells in Aux-J ... 50
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 300
Shell pairs after pre-screening ... 300
Total number of primitive shell pairs ... 1028
Primitive shell pairs kept ... 935
la=0 lb=0: 105 shell pairs
la=1 lb=0: 112 shell pairs
la=1 lb=1: 36 shell pairs
la=2 lb=0: 28 shell pairs
la=2 lb=1: 16 shell pairs
la=2 lb=2: 3 shell pairs
Checking whether 4 symmetric matrices of dimension 48 fit in memory
:Max Core in MB = 4096.00
MB in use = 3.59
MB left = 4092.41
MB needed = 0.04
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.991371231165 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.116e-03
Time for diagonalization ... 0.000 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 25303
Total number of batches ... 398
Average number of points per batch ... 63
Average number of grid points per atom ... 4217
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.1 seconds
Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
Occupation numbers will be reassigned to an Aufbau configuration
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 5.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -78.4116519683474564 0.00e+00 2.18e-04 5.32e-04 5.36e-05 0.4
*** Restarting incremental Fock matrix formation ***
2 -78.4116531456868273 -1.18e-06 1.38e-04 5.12e-04 9.22e-05 0.0
3 -78.4116529176291976 2.28e-07 8.38e-05 4.03e-04 2.66e-04 0.0
4 -78.4116532568897071 -3.39e-07 5.28e-05 1.73e-04 4.41e-05 0.2
5 -78.4116532329633316 2.39e-08 3.16e-05 1.01e-04 7.07e-05 0.0
6 -78.4116532774454384 -4.45e-08 7.74e-07 1.76e-06 5.62e-07 0.3
*** Gradient check signals convergence ***
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 6 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.41165327736434 Eh -2133.68956 eV
Components:
Nuclear Repulsion : 32.99137123116486 Eh 897.74085 eV
Electronic Energy : -111.40302450852920 Eh -3031.43041 eV
One Electron Energy: -169.49763556763193 Eh -4612.26515 eV
Two Electron Energy: 58.09461105910274 Eh 1580.83474 eV
Virial components:
Potential Energy : -155.80443241544839 Eh -4239.65415 eV
Kinetic Energy : 77.39277913808404 Eh 2105.96459 eV
Virial Ratio : 2.01316497676692
DFT components:
N(Alpha) : 7.999997778526 electrons
N(Beta) : 7.999997778526 electrons
N(Total) : 15.999995557051 electrons
E(X) : -11.627241255906 Eh
E(C) : -0.499361710011 Eh
E(XC) : -12.126602965918 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... 4.4482e-08 Tolerance : 1.0000e-08
Last MAX-Density change ... 1.7583e-06 Tolerance : 1.0000e-07
Last RMS-Density change ... 7.7410e-07 Tolerance : 5.0000e-09
Last DIIS Error ... 4.2930e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 5.6218e-07 Tolerance : 1.0000e-05
Last Orbital Rotation ... 7.9255e-07 Tolerance : 1.0000e-05
Total SCF time: 0 days 0 hours 0 min 2 sec
Finished LeanSCF after 2.4 sec
Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
------------------------- ----------------
Dispersion correction -0.001905637
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.413558914494
------------------------- --------------------
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA SCF GRADIENT CALCULATION
------------------------------------------------------------------------------
Nuc. rep. gradient (SHARK) ... done ( 0.0 sec)
HCore & Overlap gradient (SHARK) ... done ( 0.0 sec)
Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec)
XC gradient ... done ( 0.1 sec)
Dispersion correction ... done ( 0.0 sec)
-------------------
DISPERSION GRADIENT
-------------------
1 C : 0.000049827 -0.000001846 -0.000001109
2 C : -0.000049842 0.000001966 0.000001108
3 H : 0.000008077 0.000002637 -0.000000209
4 H : 0.000007831 -0.000003280 -0.000000143
5 H : -0.000008025 -0.000002720 0.000000209
6 H : -0.000007867 0.000003243 0.000000145
Difference to translation invariance:
: -0.0000000000 -0.0000000000 -0.0000000000
Difference to rotation invariance:
: 0.0000000000 0.0000000000 -0.0000000000
Norm of the Dispersion gradient ... 0.0000725626
RMS gradient ... 0.0000171032
MAX gradient ... 0.0000498424
------------------
CARTESIAN GRADIENT
------------------
1 C : 0.000178625 0.000305858 -0.000007150
2 C : -0.000542453 -0.000391958 0.000016286
3 H : 0.000127996 -0.000213561 -0.000001533
4 H : 0.000088152 0.000098519 -0.000003205
5 H : 0.000152495 0.000148650 -0.000004169
6 H : -0.000004814 0.000052493 -0.000000228
Difference to translation invariance:
: -0.0000000000 -0.0000000000 0.0000000000
Difference to rotation invariance:
: 0.0000022053 0.0000046833 -0.0000030104
Norm of the Cartesian gradient ... 0.0008374290
RMS gradient ... 0.0001973839
MAX gradient ... 0.0005424534
-------
TIMINGS
-------
Total SCF gradient time .... 0.255 sec
Densities .... 0.011 sec ( 4.3%)
One electron gradient .... 0.033 sec ( 12.9%)
RI-J Coulomb gradient .... 0.116 sec ( 45.7%)
XC gradient .... 0.058 sec ( 22.8%)
Maximum memory used throughout the entire SCFGRAD-calculation: 25.6 MB
------------------------------------------------------------------------------
ORCA GEOMETRY RELAXATION STEP
------------------------------------------------------------------------------
Reading the OPT-File .... done
Getting information on internals .... done
Copying old internal coords+grads .... done
Making the new internal coordinates .... (2022 redundants) done
Validating the new internal coordinates .... (2022 redundants) done
Calculating the B-matrix .... done
Calculating the G,G- and P matrices .... done
Transforming gradient to internals .... done
Projecting the internal gradient .... done
Number of atoms .... 6
Number of internal coordinates .... 15
Current Energy .... -78.413558914 Eh
Current gradient norm .... 0.000837429 Eh/bohr
Maximum allowed component of the step .... 0.300
Current trust radius .... 0.675
Updating the Hessian (BFGS) .... done
Forming the augmented Hessian .... done
Diagonalizing the augmented Hessian .... done
Last element of RFO vector .... 0.999998320
Lowest eigenvalues of augmented Hessian:
-0.000001059 0.042630673 0.042630680 0.042630680 0.121236020
Length of the computed step .... 0.001832880
The final length of the internal step .... 0.001832880
Converting the step to Cartesian space:
Initial RMS(Int)= 0.0004732477
Transforming coordinates:
Iter 0: RMS(Cart)= 0.0005147988 RMS(Int)= 0.0004732358
done
Storing new coordinates .... done
The predicted energy change is .... -0.000000530
Previously predicted energy change .... -0.000005285
Actually observed energy change .... -0.000006266
Ratio of predicted to observed change .... 1.185527621
New trust radius .... 0.700000000
.--------------------.
----------------------|Geometry convergence|-------------------------
Item value Tolerance Converged
---------------------------------------------------------------------
Energy change -0.0000062655 0.0000050000 NO
RMS gradient 0.0001591368 0.0001000000 NO
MAX gradient 0.0003874235 0.0003000000 NO
RMS step 0.0004732477 0.0020000000 YES
MAX step 0.0011396359 0.0040000000 YES
-------------------------------------------------------------------------
........................................................
Max(Bonds) 0.0004 Max(Angles) 0.07
Max(Dihed) 0.00 Max(Improp) 0.00
---------------------------------------------------------------------
The step convergence is overachieved with
reasonable convergence on the gradient
Convergence will therefore be signaled now
***********************HURRAY********************
*** THE OPTIMIZATION HAS CONVERGED ***
*************************************************
---------------------------------------------------------------------------
Redundant Internal Coordinates
--- Optimized Parameters ---
(Angstroem and degrees)
Definition OldVal dE/dq Step FinalVal
----------------------------------------------------------------------------
1. B(C 1,C 0) 1.3410 0.000387 -0.0004 1.3407
2. B(H 2,C 0) 1.1029 0.000249 -0.0004 1.1025
3. B(H 3,C 0) 1.1027 0.000131 -0.0002 1.1024
4. B(H 4,C 1) 1.1026 0.000055 -0.0001 1.1025
5. B(H 5,C 1) 1.1024 -0.000041 0.0001 1.1024
6. A(H 2,C 0,H 3) 116.52 -0.000017 0.00 116.52
7. A(C 1,C 0,H 2) 121.75 -0.000004 -0.01 121.74
8. A(C 1,C 0,H 3) 121.73 0.000021 0.01 121.74
9. A(H 4,C 1,H 5) 116.61 0.000120 -0.04 116.57
10. A(C 0,C 1,H 5) 121.82 0.000189 -0.03 121.79
11. A(C 0,C 1,H 4) 121.57 -0.000309 0.07 121.63
12. D(H 4,C 1,C 0,H 3) -0.00 -0.000000 0.00 -0.00
13. D(H 5,C 1,C 0,H 2) 0.00 0.000000 -0.00 0.00
14. D(H 5,C 1,C 0,H 3) 180.00 -0.000000 0.00 180.00
15. D(H 4,C 1,C 0,H 2) -180.00 0.000000 -0.00 -180.00
----------------------------------------------------------------------------
Geometry step timings:
Preparation and reading OPT file: 0.000 s ( 3.271 %)
Internal coordinates : 0.000 s ( 2.492 %)
B/P matrices and projection : 0.000 s (23.364 %)
Hessian update/contruction : 0.000 s (19.626 %)
Making the step : 0.000 s (16.822 %)
Converting the step to Cartesian: 0.000 s ( 6.386 %)
Storing new data : 0.000 s ( 4.984 %)
Checking convergence : 0.000 s ( 6.698 %)
Final printing : 0.000 s (16.355 %)
Total time : 0.001 s
*******************************************************
*** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
*** (AFTER 5 CYCLES) ***
*******************************************************
---------------------------------
CARTESIAN COORDINATES (ANGSTROEM)
---------------------------------
C 0.669546 -0.025845 -0.014868
C -0.669828 0.025287 0.014881
H 1.213458 -0.984808 -0.017445
H 1.284394 0.888921 -0.038086
H -1.211962 0.985303 0.017406
H -1.285608 -0.888858 0.038113
----------------------------
CARTESIAN COORDINATES (A.U.)
----------------------------
NO LB ZA FRAG MASS X Y Z
0 C 6.0000 0 12.011 1.265258 -0.048839 -0.028097
1 C 6.0000 0 12.011 -1.265791 0.047785 0.028121
2 H 1.0000 0 1.008 2.293103 -1.861018 -0.032966
3 H 1.0000 0 1.008 2.427153 1.679818 -0.071972
4 H 1.0000 0 1.008 -2.290276 1.861952 0.032893
5 H 1.0000 0 1.008 -2.429447 -1.679699 0.072023
--------------------------------
INTERNAL COORDINATES (ANGSTROEM)
--------------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 1.340678957281 0.00000000 0.00000000
H 1 2 0 1.102478534957 121.74225720 0.00000000
H 1 2 3 1.102440020586 121.73520873 179.99654441
H 2 1 3 1.102518418334 121.63487398 180.00000858
H 2 1 3 1.102445453956 121.79341011 0.00000000
---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
C 0 0 0 0.000000000000 0.00000000 0.00000000
C 1 0 0 2.533516062772 0.00000000 0.00000000
H 1 2 0 2.083382499595 121.74225720 0.00000000
H 1 2 3 2.083309717982 121.73520873 179.99654441
H 2 1 3 2.083457868254 121.63487398 180.00000858
H 2 1 3 2.083319985563 121.79341011 0.00000000
---------------------
BASIS SET INFORMATION
---------------------
There are 2 groups of distinct atoms
Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
---------------------------------
AUXILIARY/J BASIS SET INFORMATION
---------------------------------
There are 2 groups of distinct atoms
Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
Group 2 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
Atom 0C basis set group => 1
Atom 1C basis set group => 1
Atom 2H basis set group => 2
Atom 3H basis set group => 2
Atom 4H basis set group => 2
Atom 5H basis set group => 2
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA STARTUP CALCULATIONS
-- RI-GTO INTEGRALS CHOSEN --
------------------------------------------------------------------------------
------------------------------------------------------------------------------
___
/ \ - P O W E R E D B Y -
/ \
| | | _ _ __ _____ __ __
| | | | | | | / \ | _ \ | | / |
\ \/ | | | | / \ | | | | | | / /
/ \ \ | |__| | / /\ \ | |_| | | |/ /
| | | | __ | / /__\ \ | / | \
| | | | | | | | __ | | \ | |\ \
\ / | | | | | | | | | |\ \ | | \ \
\___/ |_| |_| |__| |__| |_| \__\ |__| \__/
- O R C A' S B I G F R I E N D -
&
- I N T E G R A L F E E D E R -
v1 FN, 2020, v2 2021, v3 2022-2024
------------------------------------------------------------------------------
----------------------
SHARK INTEGRAL PACKAGE
----------------------
Number of atoms ... 6
Number of basis functions ... 48
Number of shells ... 24
Maximum angular momentum ... 2
Integral batch strategy ... SHARK/LIBINT Hybrid
RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible)
Printlevel ... 1
Contraction scheme used ... SEGMENTED contraction
Prescreening option ... SCHWARTZ
Thresh ... 2.500e-11
Tcut ... 2.500e-12
Tpresel ... 2.500e-12
Coulomb Range Separation ... NOT USED
Exchange Range Separation ... NOT USED
Multipole approximations ... NOT USED
Finite Nucleus Model ... NOT USED
CABS basis ... NOT available
Auxiliary Coulomb fitting basis ... AVAILABLE
# of basis functions in Aux-J ... 142
# of shells in Aux-J ... 50
Maximum angular momentum in Aux-J ... 4
Auxiliary J/K fitting basis ... NOT available
Auxiliary Correlation fitting basis ... NOT available
Auxiliary 'external' fitting basis ... NOT available
Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 24
=> SHARK Basis and OBASIS are compatible. Storing Pre-screening
Shell pair information
Shell pair cut-off parameter TPreSel ... 2.5e-12
Total number of shell pairs ... 300
Shell pairs after pre-screening ... 300
Total number of primitive shell pairs ... 1028
Primitive shell pairs kept ... 935
la=0 lb=0: 105 shell pairs
la=1 lb=0: 112 shell pairs
la=1 lb=1: 36 shell pairs
la=2 lb=0: 28 shell pairs
la=2 lb=1: 16 shell pairs
la=2 lb=2: 3 shell pairs
Checking whether 4 symmetric matrices of dimension 48 fit in memory
:Max Core in MB = 4096.00
MB in use = 3.59
MB left = 4092.41
MB needed = 0.04
Data fit in memory = YES
Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec)
Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 32.998205627563 Eh
Diagonalization of the overlap matrix:
Smallest eigenvalue ... 4.110e-03
Time for diagonalization ... 0.000 sec
Threshold for overlap eigenvalues ... 1.000e-07
Number of eigenvalues below threshold ... 0
Time for construction of square roots ... 0.000 sec
Total time needed ... 0.001 sec
-------------------
DFT GRID GENERATION
-------------------
General Integration Accuracy IntAcc ... 4.388
Radial Grid Type RadialGrid ... OptM3 with GC (2021)
Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302)
Angular grid pruning method GridPruning ... 4 (adaptive)
Weight generation scheme WeightScheme... mBecke (2022)
Basis function cutoff BFCut ... 1.0000e-11
Integration weight cutoff WCut ... 1.0000e-14
Partially contracted basis set ... off
Rotationally invariant grid construction ... off
Angular grids for H and He will be reduced by one unit
Total number of grid points ... 25303
Total number of batches ... 398
Average number of points per batch ... 63
Average number of grid points per atom ... 4217
Grids setup in 0.1 sec
Initializing property integral containers ... done ( 0.0 sec)
SHARK setup successfully completed in 0.3 seconds
Maximum memory used throughout the entire STARTUP-calculation: 8.9 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------
ORCA GUESS
Start orbitals & Density for SCF / CASSCF
-------------------------------------------------------------------------------
------------
SCF SETTINGS
------------
Hamiltonian:
Density Functional Method .... DFT(GTOs)
Exchange Functional Exchange .... PBE
PBE kappa parameter XKappa .... 0.804000
PBE mue parameter XMuePBE .... 0.219520
Correlation Functional Correlation .... PBE
PBE beta parameter CBetaPBE .... 0.066725
LDA part of GGA corr. LDAOpt .... PW91-LDA
Gradients option PostSCFGGA .... off
NL short-range parameter .... 6.400000
RI-approximation to the Coulomb term is turned on
Number of AuxJ basis functions .... 142
General Settings:
Integral files IntName .... orca
Hartree-Fock type HFTyp .... RHF
Total Charge Charge .... 0
Multiplicity Mult .... 1
Number of Electrons NEL .... 16
Basis Dimension Dim .... 48
Nuclear Repulsion ENuc .... 32.9982056276 Eh
Convergence Acceleration:
AO-DIIS CNVDIIS .... on
Start iteration DIISMaxIt .... 12
Startup error DIISStart .... 0.200000
# of expansion vecs DIISMaxEq .... 5
Bias factor DIISBfac .... 1.050
Max. coefficient DIISMaxC .... 10.000
MO-DIIS CNVKDIIS .... off
Trust-Rad. Augm. Hess. CNVTRAH .... auto
Auto Start mean grad. ratio tolernc. .... 1.125000
Auto Start start iteration .... 1
Auto Start num. interpolation iter. .... 10
Max. Number of Micro iterations .... 24
Max. Number of Macro iterations .... Maxiter - #DIIS iter
Number of Davidson start vectors .... 2
Converg. threshold (grad. norm) .... 1.000e-05
Grad. Scal. Fac. for Micro threshold .... 0.100
Minimum threshold for Micro iter. .... 1.000e-02
NR start threshold (gradient norm) .... 1.000e-04
Initial trust radius .... 0.400
Minimum AH scaling param. (alpha) .... 1.000
Maximum AH scaling param. (alpha) .... 1000.000
Quad. conv. algorithm .... NR
White noise on init. David. guess .... on
Maximum white noise .... 0.010
Pseudo random numbers .... off
Inactive MOs .... canonical
Orbital update algorithm .... Taylor
Preconditioner .... Diag
Full preconditioner red. dimension .... 250
SOSCF CNVSOSCF .... on
Start iteration SOSCFMaxIt .... 150
Startup grad/error SOSCFStart .... 0.003300
Hessian update SOSCFHessUp .... L-BFGS
Autom. constraints SOSCFAutoConstrain .... off
Level Shifting CNVShift .... on
Level shift para. LevelShift .... 0.2500
Turn off err/grad. ShiftErr .... 0.0010
Zerner damping CNVZerner .... off
Static damping CNVDamp .... on
Fraction old density DampFac .... 0.7000
Max. Damping (<1) DampMax .... 0.9800
Min. Damping (>=0) DampMin .... 0.0000
Turn off err/grad. DampErr .... 0.1000
SCF Procedure:
Maximum # iterations MaxIter .... 125
SCF integral mode SCFMode .... Direct
Integral package .... SHARK and LIBINT hybrid scheme
Reset frequency DirectResetFreq .... 20
Integral Threshold Thresh .... 2.500e-11 Eh
Primitive CutOff TCut .... 2.500e-12 Eh
Convergence Tolerance:
Convergence Check Mode ConvCheckMode .... Total+1el-Energy
Convergence forced ConvForced .... 0
Energy Change TolE .... 1.000e-08 Eh
1-El. energy change .... 1.000e-05 Eh
Orbital Gradient TolG .... 1.000e-05
Orbital Rotation angle TolX .... 1.000e-05
DIIS Error TolErr .... 5.000e-07
---------------------
INITIAL GUESS: MOREAD
---------------------
Guess MOs are being read from file: orca.gbw
Input Geometry matches current geometry (good)
Input basis set matches current basis set (good)
Occupation numbers will be reassigned to an Aufbau configuration
MOs were renormalized
MOs were reorthogonalized (Cholesky)
------------------
INITIAL GUESS DONE ( 0.0 sec)
------------------
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
Finished Guess after 0.5 sec
Maximum memory used throughout the entire GUESS-calculation: 5.8 MB
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
-------------------------------------------------------------------------------------------
ORCA LEAN-SCF
memory conserving SCF solver
-------------------------------------------------------------------------------------------
----------------------------------------D-I-I-S--------------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec)
-------------------------------------------------------------------------------------------
*** Starting incremental Fock matrix formation ***
*** Initializing SOSCF ***
---------------------------------------S-O-S-C-F--------------------------------------
Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec)
--------------------------------------------------------------------------------------
1 -78.4116537705938157 0.00e+00 7.36e-05 1.54e-04 1.71e-05 0.6
*** Restarting incremental Fock matrix formation ***
2 -78.4116538964015888 -1.26e-07 4.36e-05 1.55e-04 2.74e-05 0.1
3 -78.4116538769422391 1.95e-08 2.58e-05 1.24e-04 7.90e-05 0.2
4 -78.4116539078126209 -3.09e-08 1.75e-05 5.76e-05 1.56e-05 0.1
5 -78.4116539055311392 2.28e-09 1.05e-05 3.38e-05 2.33e-05 0.1
**** Energy Check signals convergence ****
*****************************************************
* SUCCESS *
* SCF CONVERGED AFTER 5 CYCLES *
*****************************************************
**** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
----------------
TOTAL SCF ENERGY
----------------
Total Energy : -78.41165391014019 Eh -2133.68958 eV
Components:
Nuclear Repulsion : 32.99820562756315 Eh 897.92682 eV
Electronic Energy : -111.40985953770334 Eh -3031.61640 eV
One Electron Energy: -169.51081785135455 Eh -4612.62386 eV
Two Electron Energy: 58.10095831365120 Eh 1581.00745 eV
Virial components:
Potential Energy : -155.80619636129853 Eh -4239.70215 eV
Kinetic Energy : 77.39454245115833 Eh 2106.01257 eV
Virial Ratio : 2.01314190157043
DFT components:
N(Alpha) : 7.999997790404 electrons
N(Beta) : 7.999997790404 electrons
N(Total) : 15.999995580809 electrons
E(X) : -11.627673335064 Eh
E(C) : -0.499384849379 Eh
E(XC) : -12.127058184443 Eh
---------------
SCF CONVERGENCE
---------------
Last Energy change ... -2.2815e-09 Tolerance : 1.0000e-08
Last MAX-Density change ... 3.3811e-05 Tolerance : 1.0000e-07
Last RMS-Density change ... 1.0467e-05 Tolerance : 5.0000e-09
Last DIIS Error ... 1.4067e-04 Tolerance : 5.0000e-07
Last Orbital Gradient ... 2.3301e-05 Tolerance : 1.0000e-05
Last Orbital Rotation ... 1.7266e-05 Tolerance : 1.0000e-05
----------------
ORBITAL ENERGIES
----------------
NO OCC E(Eh) E(eV)
0 2.0000 -9.900454 -269.4051
1 2.0000 -9.900029 -269.3935
2 2.0000 -0.675452 -18.3800
3 2.0000 -0.510397 -13.8886
4 2.0000 -0.412412 -11.2223
5 2.0000 -0.367973 -10.0131
6 2.0000 -0.307047 -8.3552
7 2.0000 -0.241630 -6.5751
8 0.0000 -0.028584 -0.7778
9 0.0000 0.061986 1.6867
10 0.0000 0.078518 2.1366
11 0.0000 0.091991 2.5032
12 0.0000 0.165494 4.5033
13 0.0000 0.290394 7.9020
14 0.0000 0.367607 10.0031
15 0.0000 0.396248 10.7825
16 0.0000 0.412226 11.2172
17 0.0000 0.453996 12.3538
18 0.0000 0.503923 13.7124
*Only the first 10 virtual orbitals were printed.
********************************
* MULLIKEN POPULATION ANALYSIS *
********************************
-----------------------
MULLIKEN ATOMIC CHARGES
-----------------------
0 C : -0.083293
1 C : -0.083144
2 H : 0.041583
3 H : 0.041605
4 H : 0.041589
5 H : 0.041659
Sum of atomic charges: 0.0000000
--------------------------------
MULLIKEN REDUCED ORBITAL CHARGES
--------------------------------
0 C s : 3.147818 s : 3.147818
pz : 0.985749 p : 2.912046
px : 0.978540
py : 0.947757
dz2 : 0.001403 d : 0.023429
dxz : 0.004595
dyz : 0.000013
dx2y2 : 0.006084
dxy : 0.011333
1 C s : 3.147781 s : 3.147781
pz : 0.985771 p : 2.911935
px : 0.978563
py : 0.947601
dz2 : 0.001403 d : 0.023428
dxz : 0.004597
dyz : 0.000013
dx2y2 : 0.006094
dxy : 0.011321
2 H s : 0.935542 s : 0.935542
pz : 0.004813 p : 0.022875
px : 0.006493
py : 0.011569
3 H s : 0.935519 s : 0.935519
pz : 0.004818 p : 0.022876
px : 0.007128
py : 0.010930
4 H s : 0.935536 s : 0.935536
pz : 0.004815 p : 0.022875
px : 0.006481
py : 0.011579
5 H s : 0.935466 s : 0.935466
pz : 0.004817 p : 0.022875
px : 0.007136
py : 0.010922
*******************************
* LOEWDIN POPULATION ANALYSIS *
*******************************
----------------------
LOEWDIN ATOMIC CHARGES
----------------------
0 C : -0.058445
1 C : -0.058460
2 H : 0.029187
3 H : 0.029230
4 H : 0.029245
5 H : 0.029242
-------------------------------
LOEWDIN REDUCED ORBITAL CHARGES
-------------------------------
0 C s : 2.903273 s : 2.903273
pz : 0.963065 p : 3.090274
px : 1.082345
py : 1.044865
dz2 : 0.004175 d : 0.064898
dxz : 0.009431
dyz : 0.000032
dx2y2 : 0.019659
dxy : 0.031602
1 C s : 2.903286 s : 2.903286
pz : 0.963088 p : 3.090282
px : 1.082386
py : 1.044808
dz2 : 0.004175 d : 0.064893
dxz : 0.009430
dyz : 0.000031
dx2y2 : 0.019683
dxy : 0.031573
2 H s : 0.904936 s : 0.904936
pz : 0.013773 p : 0.065877
px : 0.017109
py : 0.034995
3 H s : 0.904888 s : 0.904888
pz : 0.013790 p : 0.065881
px : 0.019131
py : 0.032961
4 H s : 0.904885 s : 0.904885
pz : 0.013778 p : 0.065870
px : 0.017058
py : 0.035034
5 H s : 0.904872 s : 0.904872
pz : 0.013786 p : 0.065886
px : 0.019162
py : 0.032938
*****************************
* MAYER POPULATION ANALYSIS *
*****************************
NA - Mulliken gross atomic population
ZA - Total nuclear charge
QA - Mulliken gross atomic charge
VA - Mayer's total valence
BVA - Mayer's bonded valence
FA - Mayer's free valence
ATOM NA ZA QA VA BVA FA
0 C 6.0833 6.0000 -0.0833 4.0115 4.0115 0.0000
1 C 6.0831 6.0000 -0.0831 4.0114 4.0114 0.0000
2 H 0.9584 1.0000 0.0416 0.9741 0.9741 0.0000
3 H 0.9584 1.0000 0.0416 0.9741 0.9741 0.0000
4 H 0.9584 1.0000 0.0416 0.9741 0.9741 -0.0000
5 H 0.9583 1.0000 0.0417 0.9741 0.9741 0.0000
Mayer bond orders larger than 0.100000
B( 0-C , 1-C ) : 2.0837 B( 0-C , 2-H ) : 0.9569 B( 0-C , 3-H ) : 0.9568
B( 1-C , 4-H ) : 0.9567 B( 1-C , 5-H ) : 0.9569
-------
TIMINGS
-------
Total SCF time: 0 days 0 hours 0 min 2 sec
Total time .... 2.906 sec
Sum of individual times .... 2.043 sec ( 70.3%)
SCF preparation .... 0.709 sec ( 24.4%)
Fock matrix formation .... 0.664 sec ( 22.8%)
Startup .... 0.006 sec ( 0.9% of F)
Split-RI-J .... 0.181 sec ( 27.3% of F)
XC integration .... 0.790 sec (119.0% of F)
XC Preparation .... 0.000 sec ( 0.0% of XC)
Basis function eval. .... 0.015 sec ( 2.0% of XC)
Density eval. .... 0.006 sec ( 0.7% of XC)
XC-Functional eval. .... 0.006 sec ( 0.7% of XC)
XC-Potential eval. .... 0.007 sec ( 0.9% of XC)
Diagonalization .... 0.000 sec ( 0.0%)
Density matrix formation .... 0.084 sec ( 2.9%)
Total Energy calculation .... 0.002 sec ( 0.1%)
Population analysis .... 0.101 sec ( 3.5%)
Orbital Transformation .... 0.132 sec ( 4.5%)
Orbital Orthonormalization .... 0.000 sec ( 0.0%)
DIIS solution .... 0.005 sec ( 0.2%)
SOSCF solution .... 0.346 sec ( 11.9%)
Finished LeanSCF after 2.9 sec
Maximum memory used throughout the entire LEANSCF-calculation: 4.7 MB
-------------------------------------------------------------------------------
DFT DISPERSION CORRECTION
DFTD4 V3.4.0
-------------------------------------------------------------------------------
The PBE functional is recognized
Active option DFTDOPT ... 5
------------------------- ----------------
Dispersion correction -0.001905673
------------------------- ----------------
------------------------- --------------------
FINAL SINGLE POINT ENERGY -78.413559582731
------------------------- --------------------
*** OPTIMIZATION RUN DONE ***
************************************************************
* Program running with 10 parallel MPI-processes *
* working on a common directory *
************************************************************
------------------------------------------------------------------------------
ORCA PROPERTY CALCULATIONS
------------------------------------------------------------------------------
GBWName ... orca.gbw
Number of atoms ... 6
Number of basis functions ... 48
Max core memory ... 4096 MB
Electric properties:
Dipole moment ... YES
Quadrupole moment ... NO
Static polarizability (Dipole/Dipole) ... NO
Static polarizability (Dipole/Quad.) ... NO
Static polarizability (Quad./Quad.) ... NO
Static polarizability (Velocity) ... NO
Static hyperpolarizability ... NO
Atomic electric properties:
Dipole moment ... NO
Quadrupole moment ... NO
Static polarizability ... NO
Choice of electric origin ... Center of mass
Position of electric origin ... -0.000209 -0.000414 0.000009
General magnetic properties:
Magnetizability ... NO
EPR properties:
g-Tensor (aka g-matrix) ... NO
Zero-Field splitting spin-orbit ... NO
Zero-field splitting spin-spin ... NO
Hyperfine couplings ... NO ( 0 nuclei)
Quadrupole couplings ... NO ( 0 nuclei)
Contact density ... NO ( 0 nuclei)
NMR properties:
Chemical shifts ... NO ( 0 nuclei)
Spin-rotation constants ... NO ( 0 nuclei)
Spin-spin couplings ... NO ( 0 nuclei, 0 pairs)
Choice of magnetic origin ... GIAO
Position of magnetic origin ... 0.000000 0.000000 0.000000
Properties with geometric perturbations:
SCF Hessian ... NO
IR spectrum ... NO
VCD spectrum ... NO
X-ray spectroscopy properties:
SCF XES/XAS/RIXS spectra ... NO
SCF SOC stabilization energy ... NO
Diagonal Born-Oppenheimer correction ... NO
-------------
DIPOLE MOMENT
-------------
Method : SCF
Type of density : Electron Density
Multiplicity : 1
Irrep : 0
Energy : -78.4116539101401884 Eh
Basis : AO
X Y Z
Electronic contribution: -0.000599138 -0.001244884 0.000026368
Nuclear contribution : 0.000679721 0.001344071 -0.000029296
-----------------------------------------
Total Dipole Moment : 0.000080583 0.000099187 -0.000002928
-----------------------------------------
Magnitude (a.u.) : 0.000127829
Magnitude (Debye) : 0.000324915
--------------------
Rotational spectrum
--------------------
Rotational constants in cm-1: 4.754705 0.986097 0.816715
Rotational constants in MHz : 142542.468065 29562.444047 24484.505908
Dipole components along the rotational axes:
x,y,z [a.u.] : 0.000077 -0.000102 -0.000000
x,y,z [Debye]: 0.000195 -0.000260 -0.000000
Dipole moment calculation done in 0.0 sec
Maximum memory used throughout the entire PROP-calculation: 3.9 MB
--------------------------------
SUGGESTED CITATIONS FOR THIS RUN
--------------------------------
Below you find a list of papers that are relevant to this ORCA run
We neither can nor want to force you to cite these papers, but we appreciate if you do
You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free
The only thing we kindly ask in return is that you cite our papers,
We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference.
Please note that relegating all ORCA citations to the supporting information does *not* help us.
SI sections are not indexed - citations you put there will not count into any citation statistics
But we need these citations in order to attract the funding resources that allow us to do what we are doing
Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper
In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format
You can import this file easily into all common literature databanks and citation aid programs
List of essential papers. We consider these as the minimum necessary citations
1. Neese, F.
Software update: the ORCA program system, version 6.0
WIRES Comput. Molec. Sci. 2025 15(1), e70019
doi.org/10.1002/wcms.7019
List of papers to cite with high priority. The work reported in these papers was absolutely
necessary for this run to complete.
Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers
Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything.
Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited
1. Neese, F.
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
J. Comp. Chem. 2003 24(14), 1740-1747
doi.org/10.1002/jcc.10318
2. Caldeweyher, E.; Bannwarth, C.; Grimme, S.
Extension of the D3 dispersion coefficient model
J. Chem. Phys. 2017 147 , 034112
doi.org/10.1063/1.4993215
3. Caldeweyher, E.; Ehlert, S.; Hansen, A.; Neugebauer, H.; Spicher, S.; Bannwarth, C.; Grimme, S.
A generally applicable atomic-charge dependent London dispersion correction
J. Chem. Phys. 2019 150 , 154122
doi.org/10.1063/1.5090222
4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S.
Extension and evaluation of the D4 London-dispersion model for periodic systems
Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512
doi.org/10.1039/D0CP00502A
5. Neese, F.
The SHARK Integral Generation and Digestion System
J. Comp. Chem. 2022 44(3), 381
doi.org/10.1002/jcc.26942
6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M.
Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series
Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394
doi.org/10.1039/D4CP01514B
List of suggested additional citations. These are papers that are important in the 'surrounding' of
of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation.
1. Neese, F.
The ORCA program system
WIRES Comput. Molec. Sci. 2012 2(1), 73-78
doi.org/10.1002/wcms.81
2. Neese, F.
Software update: the ORCA program system, version 4.0
WIRES Comput. Molec. Sci. 2018 8(1), 1-6
doi.org/10.1002/wcms.1327
3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C.
The ORCA quantum chemistry program package
J. Chem. Phys. 2020 152(22), 224108
doi.org/10.1063/5.0004608
4. Neese, F.
Software update: The ORCA program system—Version 5.0
WIRES Comput. Molec. Sci. 2022 12(1), e1606
doi.org/10.1002/wcms.1606
List of optional additional citations
1. Neese, F.
Approximate second-order SCF convergence for spin unrestricted wavefunctions
Chem. Phys. Lett. 2000 325(1-3), 93-98
doi.org/10.1016/s0009-2614(00)00662-x
Timings for individual modules:
Sum of individual times ... 28.620 sec (= 0.477 min)
Startup calculation ... 4.907 sec (= 0.082 min) 17.1 %
SCF iterations ... 18.569 sec (= 0.309 min) 64.9 %
Property calculations ... 0.660 sec (= 0.011 min) 2.3 %
SCF Gradient evaluation ... 4.477 sec (= 0.075 min) 15.6 %
Geometry relaxation ... 0.007 sec (= 0.000 min) 0.0 %
****ORCA TERMINATED NORMALLY****
TOTAL RUN TIME: 0 days 0 hours 0 minutes 32 seconds 503 msec
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