diff --git a/parser/output_files/orca3.2706823.out b/parser/output_files/orca3.2706823.out
new file mode 100644
index 0000000000000000000000000000000000000000..750801c1bc0ca2b166f5c6c6eafe7f4c474218e6
--- /dev/null
+++ b/parser/output_files/orca3.2706823.out
@@ -0,0 +1,1306 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.2 - RC -
+ (SVN: $Rev: 4759$)
+ ($Date: 2014-02-27 13:27:58 +0100 (Thu, 27 Feb 2014) $)
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+ SCALAPACK package : Parallel linear algebra routines
+
+
+WARNING: Replacing TZV by TZV-ZORA
+Your calculation utilizes the basis: TZV-ZORA
+Cite in your paper:
+H - Ba, Hf - Hg: D. A. Pantazis, X. Y. Chen, C. R. Landis and F. Neese, J. Chem. Theory Comput. 4, 908 (2008)
+La-Lu : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 5, 2229 (2009)
+Ac-Lr : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011)
+Tl-Rn : D. A. Pantazis and F. Neese, Theor. Chem. Acc. 131, 1292 (2012)
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+INFO : Checking CIS options ...
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! BP86 def2-TZVP(-f) def2-TZVP/J ZORA TightSCF
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> %tddft OrbWin[0] = 0,0,-1,-1
+| 6> NRoots 25
+| 7> MaxDim 150
+| 8> DoQuad true
+| 9> end
+| 10> #
+| 11> * int 0 1
+| 12> Ti 0 0 0 0 0 0
+| 13> Cl 1 2 3 2.15 0 0
+| 14> Cl 1 2 3 2.15 109.4712 0
+| 15> Cl 1 2 3 2.15 109.4712 120
+| 16> Cl 1 2 3 2.15 109.4712 240
+| 17> *
+| 18>
+| 19> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ Ti 0.000000 0.000000 0.000000
+ Cl 2.150000 0.000000 0.000000
+ Cl -0.716666 2.027040 0.000000
+ Cl -0.716666 -1.013520 -1.755468
+ Cl -0.716666 -1.013520 1.755468
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 Ti 22.0000 0 47.900 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 Cl 17.0000 0 35.453 4.062911187930691 0.000000000000000 0.000000000000000
+ 2 Cl 17.0000 0 35.453 -1.354302349776838 3.830549890864406 0.000000000000000
+ 3 Cl 17.0000 0 35.453 -1.354302349776838 -1.915274945432202 -3.317353515952285
+ 4 Cl 17.0000 0 35.453 -1.354302349776838 -1.915274945432205 3.317353515952284
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ Ti 0 0 0 0.000000 0.000 0.000
+ Cl 1 2 3 2.150000 0.000 0.000
+ Cl 1 2 3 2.150000 109.471 0.000
+ Cl 1 2 3 2.150000 109.471 120.000
+ Cl 1 2 3 2.150000 109.471 240.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ Ti 0 0 0 0.000000 0.000 0.000
+ Cl 1 2 3 4.062911 0.000 0.000
+ Cl 1 2 3 4.062911 109.471 0.000
+ Cl 1 2 3 4.062911 109.471 120.000
+ Cl 1 2 3 4.062911 109.471 240.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Ti : 17s11p7d1f contracted to 10s6p4d1f pattern {8111111111/611111/4111/1}
+ Group 2 Type Cl : 14s9p3d contracted to 8s4p2d pattern {71111111/6111/21}
+
+Atom 0Ti basis set group => 1
+Atom 1Cl basis set group => 2
+Atom 2Cl basis set group => 2
+Atom 3Cl basis set group => 2
+Atom 4Cl basis set group => 2
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Ti : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111}
+ Group 2 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
+
+Atom 0Ti basis set group => 1
+Atom 1Cl basis set group => 2
+Atom 2Cl basis set group => 2
+Atom 3Cl basis set group => 2
+Atom 4Cl basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 140
+ # of primitive gaussian functions ... 316
+ # of contracted shells ... 77
+ # of contracted basis functions ... 175
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 8
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 143
+ # of primitive gaussian functions ... 415
+ # of contracted shells ... 91
+ # of contracted aux-basis functions ... 293
+ Highest angular momentum ... 4
+ Maximum contraction depth ... 12
+Ratio of auxiliary to basis functions ... 1.67
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.003 sec) 2345 of 3003 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.001 sec)
+ Storage of shell pair data ... done ( 0.143 sec)
+ Shell pair data done in ( 0.147 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 1.589 sec ( 0.026 min)
+ One electron matrix time ... 0.286 sec ( 0.005 min) = 18.0%
+ Schwartz matrix evaluation time ... 0.223 sec ( 0.004 min) = 14.0%
+ Two index repulsion integral time ... 0.131 sec ( 0.002 min) = 8.3%
+ Cholesky decomposition of V ... 0.658 sec ( 0.011 min) = 41.4%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+------------------------------------------------------------------------------
+ ORCA RELATIVISTIC HAMILTONIAN
+------------------------------------------------------------------------------
+
+Relativistic Method ... ZORA(MP)
+Treatment of potential ... Van Wuellen
+Nucleus model ... Point Nucleus
+Speed of light used ... 137.03598950000000
+
+
+ *************************************************
+ * ZERO ORDER REGULAR APPROXIMATION *
+ * ZORA(MP) *
+ * Programmed by FN according to *
+ * C. van Wuellen *
+ * J. Chem. Phys. (1998) vol 109, 392-399 *
+ *************************************************
+
+Terms included in model potential: +V(e,N)+V(C)+V(Xa)+V(VWN-V)
+Basis function cutoff value ... 1.000000e-11
+Loading the fitted atomic densities (ZORA) ... done
+Calculating the cutoffs ... done
+Number of fit functions ... 91
+Setting up the integration grid ... done
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... P86
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 293
+
+Relativistic Settings:
+ Scalar relativistic method .... ZORA
+ Speed of light used Velit .... 137.035989
+Orbital energies will be scaled
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 90
+ Basis Dimension Dim .... 175
+ Nuclear Repulsion ENuc .... 629.5618302204 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ Energy Change TolE .... 1.000e-08 Eh
+ 1-El. energy change .... 1.000e-05 Eh
+ DIIS Error TolErr .... 5.000e-07
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 6.510e-04
+Time for diagonalization ... 0.052 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.263 sec
+Total time needed ... 0.315 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 10348 ( 0.0 sec)
+# of grid points (after weights+screening) ... 10206 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.2 sec
+
+Total number of grid points ... 10206
+Total number of batches ... 163
+Average number of points per batch ... 62
+Average number of grid points per atom ... 2041
+Average number of shells per batch ... 38.90 (50.52%)
+Average number of basis functions per batch ... 109.15 (62.37%)
+Average number of large shells per batch ... 31.59 (81.21%)
+Average number of large basis fcns per batch ... 89.85 (82.32%)
+Maximum spatial batch extension ... 26.01, 24.36, 30.38 au
+Average spatial batch extension ... 5.30, 4.84, 4.61 au
+
+Time for grid setup = 0.190 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading ZORA relativistic densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.1 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.2 sec)
+ promolecular density results
+ # of electrons = 89.999518564
+ EX = -152.353754784
+ EC = -4.092473924
+ EX+EC = -156.446228707
+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 ( 0.7 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -2706.7786397343 0.000000000000 0.08154285 0.00173886 0.1216744 0.7000
+ 1 -2706.8147172276 -0.036077493284 0.01806462 0.00054302 0.0788402 0.7000
+ ***Turning on DIIS***
+ 2 -2706.8345618639 -0.019844636288 0.06372612 0.00157857 0.0568218 0.0000
+ 3 -2706.8351435368 -0.000581672880 0.05630394 0.00071778 0.0860625 0.0000
+ 4 -2706.8735257923 -0.038382255520 0.01253848 0.00030958 0.0399343 0.0000
+ 5 -2706.8812134098 -0.007687617527 0.00427703 0.00013323 0.0160409 0.0000
+ 6 -2706.8824363734 -0.001222963581 0.00132567 0.00005183 0.0067646 0.0000
+ 7 -2706.8826552939 -0.000218920500 0.00082204 0.00002472 0.0025160 0.0000
+ 8 -2706.8826864024 -0.000031108514 0.00031908 0.00001200 0.0013583 0.0000
+ 9 -2706.8826953346 -0.000008932171 0.00026781 0.00000847 0.0003760 0.0000
+ 10 -2706.8826966886 -0.000001353998 0.00007969 0.00000171 0.0000607 0.0000
+ 11 -2706.8826967266 -0.000000038026 0.00003558 0.00000076 0.0000597 0.0000
+ 12 -2706.8826966892 0.000000037418 0.00001799 0.00000040 0.0000145 0.0000
+ 13 -2706.8826966970 -0.000000007754 0.00000697 0.00000021 0.0000082 0.0000
+ 14 -2706.8826967233 -0.000000026316 0.00000311 0.00000006 0.0000027 0.0000
+ ***DIIS convergence achieved***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 15 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 36616 ( 0.0 sec)
+# of grid points (after weights+screening) ... 35991 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.9 sec
+
+Total number of grid points ... 35991
+Total number of batches ... 566
+Average number of points per batch ... 63
+Average number of grid points per atom ... 7198
+Average number of shells per batch ... 34.95 (45.39%)
+Average number of basis functions per batch ... 98.54 (56.31%)
+Average number of large shells per batch ... 27.86 (79.71%)
+Average number of large basis fcns per batch ... 79.86 (81.04%)
+Maximum spatial batch extension ... 19.12, 18.90, 19.50 au
+Average spatial batch extension ... 3.46, 3.37, 3.26 au
+
+Final grid set up in 1.0 sec
+Final integration ... done ( 1.5 sec)
+Change in XC energy ... -0.000813280
+Integrated number of electrons ... 90.000043353
+Previous integrated no of electrons ... 90.000027462
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -2706.88350999 Eh -73658.04501 eV
+
+Components:
+Nuclear Repulsion : 629.56183022 Eh 17131.24834 eV
+Electronic Energy : -3336.44534021 Eh -90789.29335 eV
+
+One Electron Energy: -4980.63538615 Eh -135529.97907 eV
+Two Electron Energy: 1644.19004594 Eh 44740.68572 eV
+
+Virial components:
+Potential Energy : -5426.48066897 Eh -147662.04600 eV
+Kinetic Energy : 2719.59715899 Eh 74004.00099 eV
+Virial Ratio : 1.99532517
+
+
+DFT components:
+N(Alpha) : 45.000021676573 electrons
+N(Beta) : 45.000021676573 electrons
+N(Total) : 90.000043353147 electrons
+E(X) : -152.144226757782 Eh
+E(C) : -4.098998430886 Eh
+E(XC) : -156.243225188668 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... 1.4454e-08 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 2.9360e-07 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 5.9549e-09 Tolerance : 5.0000e-09
+ Last DIIS Error ... 2.3037e-07 Tolerance : 5.0000e-07
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -180.186772 -4903.1313
+ 1 2.0000 -101.518361 -2762.4550
+ 2 2.0000 -101.518350 -2762.4547
+ 3 2.0000 -101.518116 -2762.4484
+ 4 2.0000 -101.518115 -2762.4484
+ 5 2.0000 -19.818448 -539.2874
+ 6 2.0000 -16.398822 -446.2346
+ 7 2.0000 -16.398819 -446.2345
+ 8 2.0000 -16.398813 -446.2344
+ 9 2.0000 -9.281560 -252.5641
+ 10 2.0000 -9.281530 -252.5633
+ 11 2.0000 -9.281415 -252.5601
+ 12 2.0000 -9.281414 -252.5601
+ 13 2.0000 -7.037637 -191.5038
+ 14 2.0000 -7.037534 -191.5010
+ 15 2.0000 -7.037521 -191.5007
+ 16 2.0000 -7.037520 -191.5007
+ 17 2.0000 -7.035510 -191.4459
+ 18 2.0000 -7.035440 -191.4441
+ 19 2.0000 -7.035435 -191.4439
+ 20 2.0000 -7.035393 -191.4428
+ 21 2.0000 -7.035325 -191.4409
+ 22 2.0000 -7.035324 -191.4409
+ 23 2.0000 -7.035186 -191.4371
+ 24 2.0000 -7.035185 -191.4371
+ 25 2.0000 -2.347198 -63.8705
+ 26 2.0000 -1.476033 -40.1649
+ 27 2.0000 -1.476025 -40.1647
+ 28 2.0000 -1.475996 -40.1639
+ 29 2.0000 -0.777494 -21.1567
+ 30 2.0000 -0.766144 -20.8478
+ 31 2.0000 -0.766140 -20.8477
+ 32 2.0000 -0.766129 -20.8474
+ 33 2.0000 -0.377597 -10.2749
+ 34 2.0000 -0.364633 -9.9222
+ 35 2.0000 -0.364555 -9.9200
+ 36 2.0000 -0.364528 -9.9193
+ 37 2.0000 -0.351511 -9.5651
+ 38 2.0000 -0.351503 -9.5649
+ 39 2.0000 -0.337256 -9.1772
+ 40 2.0000 -0.337253 -9.1771
+ 41 2.0000 -0.337216 -9.1761
+ 42 2.0000 -0.305970 -8.3259
+ 43 2.0000 -0.305913 -8.3243
+ 44 2.0000 -0.305903 -8.3240
+ 45 0.0000 -0.167254 -4.5512
+ 46 0.0000 -0.167180 -4.5492
+ 47 0.0000 -0.137213 -3.7338
+ 48 0.0000 -0.137197 -3.7333
+ 49 0.0000 -0.137028 -3.7287
+ 50 0.0000 -0.014142 -0.3848
+ 51 0.0000 0.088906 2.4192
+ 52 0.0000 0.089053 2.4233
+ 53 0.0000 0.089058 2.4234
+ 54 0.0000 0.108945 2.9645
+ 55 0.0000 0.109034 2.9670
+ 56 0.0000 0.109093 2.9686
+ 57 0.0000 0.115325 3.1382
+ 58 0.0000 0.115359 3.1391
+ 59 0.0000 0.133979 3.6457
+ 60 0.0000 0.253087 6.8869
+ 61 0.0000 0.253183 6.8895
+ 62 0.0000 0.253344 6.8938
+ 63 0.0000 0.267416 7.2768
+ 64 0.0000 0.269292 7.3278
+ 65 0.0000 0.269420 7.3313
+ 66 0.0000 0.275315 7.4917
+ 67 0.0000 0.275450 7.4954
+ 68 0.0000 0.275475 7.4960
+ 69 0.0000 0.300968 8.1898
+ 70 0.0000 0.300996 8.1905
+ 71 0.0000 0.301163 8.1951
+ 72 0.0000 0.348512 9.4835
+ 73 0.0000 0.348723 9.4892
+ 74 0.0000 0.348739 9.4897
+ 75 0.0000 0.358137 9.7454
+ 76 0.0000 0.358141 9.7455
+ 77 0.0000 0.358185 9.7467
+ 78 0.0000 0.367927 10.0118
+ 79 0.0000 0.368013 10.0141
+ 80 0.0000 0.439827 11.9683
+ 81 0.0000 0.440034 11.9739
+ 82 0.0000 0.440318 11.9817
+ 83 0.0000 0.449050 12.2193
+ 84 0.0000 0.449239 12.2244
+ 85 0.0000 0.449462 12.2305
+ 86 0.0000 0.451227 12.2785
+ 87 0.0000 0.512001 13.9323
+ 88 0.0000 0.512282 13.9399
+ 89 0.0000 0.579943 15.7811
+ 90 0.0000 0.580096 15.7852
+ 91 0.0000 0.580196 15.7879
+ 92 0.0000 0.654916 17.8212
+ 93 0.0000 0.655079 17.8256
+ 94 0.0000 0.655875 17.8473
+ 95 0.0000 0.826778 22.4978
+ 96 0.0000 0.826782 22.4979
+ 97 0.0000 0.914270 24.8785
+ 98 0.0000 0.914501 24.8848
+ 99 0.0000 0.914730 24.8911
+ 100 0.0000 0.978746 26.6330
+ 101 0.0000 1.118343 30.4317
+ 102 0.0000 1.118412 30.4335
+ 103 0.0000 1.118785 30.4437
+ 104 0.0000 1.337315 36.3902
+ 105 0.0000 1.429958 38.9111
+ 106 0.0000 1.429987 38.9119
+ 107 0.0000 1.430503 38.9260
+ 108 0.0000 1.572455 42.7887
+ 109 0.0000 1.572536 42.7909
+ 110 0.0000 1.572648 42.7939
+ 111 0.0000 1.634295 44.4714
+ 112 0.0000 1.635926 44.5158
+ 113 0.0000 1.637833 44.5677
+ 114 0.0000 1.638756 44.5928
+ 115 0.0000 1.639723 44.6191
+ 116 0.0000 1.694253 46.1030
+ 117 0.0000 1.694961 46.1222
+ 118 0.0000 1.695598 46.1396
+ 119 0.0000 1.708230 46.4833
+ 120 0.0000 1.815007 49.3889
+ 121 0.0000 1.815045 49.3899
+ 122 0.0000 1.815797 49.4104
+ 123 0.0000 1.816677 49.4343
+ 124 0.0000 1.816957 49.4419
+ 125 0.0000 1.817122 49.4464
+ 126 0.0000 1.865204 50.7548
+ 127 0.0000 1.865425 50.7608
+ 128 0.0000 1.891262 51.4639
+ 129 0.0000 1.891467 51.4694
+ 130 0.0000 1.891724 51.4764
+ 131 0.0000 1.968679 53.5705
+ 132 0.0000 1.968760 53.5727
+ 133 0.0000 1.969310 53.5876
+ 134 0.0000 1.971654 53.6514
+ 135 0.0000 2.041671 55.5567
+ 136 0.0000 2.042034 55.5666
+ 137 0.0000 2.212499 60.2051
+ 138 0.0000 2.213282 60.2265
+ 139 0.0000 2.214505 60.2597
+ 140 0.0000 2.234256 60.7972
+ 141 0.0000 2.235016 60.8179
+ 142 0.0000 2.235283 60.8251
+ 143 0.0000 2.316513 63.0355
+ 144 0.0000 2.316586 63.0375
+ 145 0.0000 2.549460 69.3743
+ 146 0.0000 2.655785 72.2676
+ 147 0.0000 2.656140 72.2773
+ 148 0.0000 2.656481 72.2865
+ 149 0.0000 5.105129 138.9176
+ 150 0.0000 5.105260 138.9212
+ 151 0.0000 5.106216 138.9472
+ 152 0.0000 5.133551 139.6910
+ 153 0.0000 5.429460 147.7431
+ 154 0.0000 5.429919 147.7556
+ 155 0.0000 5.430083 147.7601
+ 156 0.0000 10.516148 286.1589
+ 157 0.0000 21.754798 591.9782
+ 158 0.0000 21.755112 591.9867
+ 159 0.0000 21.755187 591.9887
+ 160 0.0000 21.769010 592.3649
+ 161 0.0000 38.697961 1053.0251
+ 162 0.0000 96.855555 2635.5736
+ 163 0.0000 96.855632 2635.5757
+ 164 0.0000 96.855660 2635.5765
+ 165 0.0000 137.026270 3728.6744
+ 166 0.0000 137.026393 3728.6777
+ 167 0.0000 137.026520 3728.6812
+ 168 0.0000 137.041694 3729.0941
+ 169 0.0000 246.061813 6695.6823
+ 170 0.0000 911.666451 24807.7053
+ 171 0.0000 911.666574 24807.7087
+ 172 0.0000 911.666698 24807.7120
+ 173 0.0000 911.691209 24808.3790
+ 174 0.0000 1645.485187 44775.9283
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 Ti: 0.834308
+ 1 Cl: -0.209198
+ 2 Cl: -0.209294
+ 3 Cl: -0.207908
+ 4 Cl: -0.207908
+Sum of atomic charges: 0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 Tis : 6.275500 s : 6.275500
+ pz : 4.136785 p : 12.409636
+ px : 4.136206
+ py : 4.136646
+ dz2 : 0.501898 d : 2.446910
+ dxz : 0.466474
+ dyz : 0.495656
+ dx2y2 : 0.516561
+ dxy : 0.466320
+ f0 : 0.005416 f : 0.033647
+ f+1 : 0.004330
+ f-1 : 0.004885
+ f+2 : 0.005336
+ f-2 : 0.003811
+ f+3 : 0.004688
+ f-3 : 0.005180
+ 1 Cls : 5.956091 s : 5.956091
+ pz : 3.794095 p : 11.229070
+ px : 3.640371
+ py : 3.794604
+ dz2 : 0.002835 d : 0.024037
+ dxz : 0.006558
+ dyz : 0.000411
+ dx2y2 : 0.007718
+ dxy : 0.006515
+ 2 Cls : 5.956127 s : 5.956127
+ pz : 3.794217 p : 11.229100
+ px : 3.777035
+ py : 3.657848
+ dz2 : 0.002840 d : 0.024067
+ dxz : 0.000981
+ dyz : 0.005979
+ dx2y2 : 0.007283
+ dxy : 0.006984
+ 3 Cls : 5.955680 s : 5.955680
+ pz : 3.691353 p : 11.228200
+ px : 3.777038
+ py : 3.759809
+ dz2 : 0.006987 d : 0.024027
+ dxz : 0.005466
+ dyz : 0.006515
+ dx2y2 : 0.002593
+ dxy : 0.002466
+ 4 Cls : 5.955680 s : 5.955680
+ pz : 3.691353 p : 11.228200
+ px : 3.777038
+ py : 3.759809
+ dz2 : 0.006987 d : 0.024027
+ dxz : 0.005466
+ dyz : 0.006515
+ dx2y2 : 0.002593
+ dxy : 0.002466
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 Ti: -0.950817
+ 1 Cl: 0.237597
+ 2 Cl: 0.237558
+ 3 Cl: 0.237831
+ 4 Cl: 0.237831
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 Tis : 6.342973 s : 6.342973
+ pz : 4.295428 p : 12.886382
+ px : 4.295440
+ py : 4.295513
+ dz2 : 0.764161 d : 3.634921
+ dxz : 0.660509
+ dyz : 0.743847
+ dx2y2 : 0.806038
+ dxy : 0.660367
+ f0 : 0.011492 f : 0.086541
+ f+1 : 0.012597
+ f-1 : 0.015094
+ f+2 : 0.011417
+ f-2 : 0.010121
+ f+3 : 0.014252
+ f-3 : 0.011568
+ 1 Cls : 5.659641 s : 5.659641
+ pz : 3.727941 p : 11.065950
+ px : 3.609841
+ py : 3.728167
+ dz2 : 0.006257 d : 0.036812
+ dxz : 0.006163
+ dyz : 0.000546
+ dx2y2 : 0.017719
+ dxy : 0.006126
+ 2 Cls : 5.659648 s : 5.659648
+ pz : 3.728018 p : 11.065982
+ px : 3.714745
+ py : 3.623220
+ dz2 : 0.006257 d : 0.036812
+ dxz : 0.001037
+ dyz : 0.005669
+ dx2y2 : 0.013186
+ dxy : 0.010664
+ 3 Cls : 5.659692 s : 5.659692
+ pz : 3.649124 p : 11.065664
+ px : 3.714931
+ py : 3.701609
+ dz2 : 0.010090 d : 0.036813
+ dxz : 0.008251
+ dyz : 0.012331
+ dx2y2 : 0.002705
+ dxy : 0.003437
+ 4 Cls : 5.659692 s : 5.659692
+ pz : 3.649124 p : 11.065664
+ px : 3.714931
+ py : 3.701609
+ dz2 : 0.010090 d : 0.036813
+ dxz : 0.008251
+ dyz : 0.012331
+ dx2y2 : 0.002705
+ dxy : 0.003437
+
+
+ *****************************
+ * 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 Ti 21.1657 22.0000 0.8343 5.0220 5.0220 0.0000
+ 1 Cl 17.2092 17.0000 -0.2092 1.3564 1.3564 0.0000
+ 2 Cl 17.2093 17.0000 -0.2093 1.3565 1.3565 0.0000
+ 3 Cl 17.2079 17.0000 -0.2079 1.3582 1.3582 -0.0000
+ 4 Cl 17.2079 17.0000 -0.2079 1.3582 1.3582 0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-Ti, 1-Cl) : 1.2545 B( 0-Ti, 2-Cl) : 1.2546 B( 0-Ti, 3-Cl) : 1.2564
+B( 0-Ti, 4-Cl) : 1.2564
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 27 sec
+
+Total time .... 27.748 sec
+Sum of individual times .... 27.553 sec ( 99.3%)
+
+Fock matrix formation .... 24.493 sec ( 88.3%)
+ Coulomb formation .... 8.019 sec ( 32.7% of F)
+ Split-RI-J .... 7.015 sec ( 28.6% of F)
+ XC integration .... 16.263 sec ( 66.4% of F)
+ Basis function eval. .... 1.264 sec ( 7.8% of XC)
+ Density eval. .... 1.279 sec ( 7.9% of XC)
+ XC-Functional eval. .... 0.323 sec ( 2.0% of XC)
+ XC-Potential eval. .... 2.747 sec ( 16.9% of XC)
+Diagonalization .... 0.375 sec ( 1.4%)
+Density matrix formation .... 0.018 sec ( 0.1%)
+Population analysis .... 0.518 sec ( 1.9%)
+Initial guess .... 0.725 sec ( 2.6%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.244 sec ( 0.9%)
+Grid generation .... 1.181 sec ( 4.3%)
+------------------------------------------------------------------------------
+ ORCA TD-DFT/TDA CALCULATION
+------------------------------------------------------------------------------
+
+Input orbitals are from ... orca.gbw
+CI-vector output ... orca.cis
+Tamm-Dancoff approximation ... operative
+CIS-Integral strategy ... AO-integrals
+Integral handling ... AO integral Direct
+Max. core memory used ... 1024 MB
+Reference state ... RHF
+Generation of triplets ... off
+Number of operators ... 1
+Orbital ranges used for CIS calculation:
+ Operator 0: Orbitals 0... 0 to 45...174
+XAS localization array:
+ Operator 0: Orbitals -1... -1
+-------------------
+XC-INTEGRATION GRID
+-------------------
+
+General Integration Accuracy IntAcc ... 3.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-50
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4614 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4555 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 4555
+Total number of batches ... 74
+Average number of points per batch ... 61
+Average number of grid points per atom ... 911
+Average number of shells per batch ... 42.71 (55.46%)
+Average number of basis functions per batch ... 118.25 (67.57%)
+Average number of large shells per batch ... 35.33 (82.73%)
+Average number of large basis fcns per batch ... 99.97 (84.54%)
+Maximum spatial batch extension ... 26.98, 27.93, 26.98 au
+Average spatial batch extension ... 6.68, 6.23, 5.50 au
+
+
+---------------
+TD-DFT XC SETUP
+---------------
+
+DFT calculation ... on
+Name of the grid file ... orca.grid_cis.tmp
+RI-approximation ... on
+Aux-basis dimension ... 293
+Exchange functional (SCF) ... B88
+Exchange functional (TD-DFT) ... B88
+ X-Alpha parameter XAlpha (SCF) ... 0.666667
+ X-Alpha parameter XAlpha (TD-DFT) ... 0.666667
+ Becke's b parameter XBeta (SCF) ... 0.004200
+ Becke's b parameter XBeta (TD-DFT) ... 0.004200
+Correlation functional (SCF) ... P86
+Correlation functional (TD-DFT) ... P86
+ LDA part of GGA corr. LDAOpt (SCF) ... PW91-LDA
+ LDA part of GGA corr. LDAOpt (TD-DFT) ... PW91-LDA
+
+Building densities ... done
+Calculating rho(r) on the grid ... done
+Building xc-kernel on the grid ... done
+ *** TD-DFT CALCULATION INITIALIZED ***
+
+
+------------------------
+DAVIDSON-DIAGONALIZATION
+------------------------
+
+Dimension of the eigenvalue problem ... 130
+Number of roots to be determined ... 25
+Maximum size of the expansion space ... 130
+Convergence tolerance for the residual ... 2.500e-07
+Convergence tolerance for the energies ... 2.500e-07
+Orthogonality tolerance ... 1.000e-14
+Level Shift ... 0.000e+00
+Constructing the preconditioner ... o.k.
+Building the initial guess ... o.k.
+Number of trial vectors determined ... 50
+
+
+ ****Iteration 0****
+
+ Memory handling for direct AO based CIS:
+ Memory per vector needed ... 1 MB
+ Memory needed ... 60 MB
+ Memory available ... 1024 MB
+ Number of vectors per batch ... 839
+ Number of batches ... 1
+ Time for densities: 0.038
+ Time for RI-J (Direct): 11.790
+ Time for XC-Integration: 5.285
+ Time for Sigma-Completion: 0.413
+ Size of expansion space: 50
+ Lowest Energy : 180.019418957169
+ Maximum Energy change : 180.487740399840 (vector 24)
+ Maximum residual norm : 0.000806991874
+
+ ****Iteration 1****
+ Time for densities: 0.018
+ Time for RI-J (Direct): 5.742
+ Time for XC-Integration: 2.507
+ Time for Sigma-Completion: 0.232
+ Size of expansion space: 74
+ Lowest Energy : 180.019418941486
+ Maximum Energy change : 0.000037678285 (vector 14)
+ Maximum residual norm : 0.000000010837
+
+ *** CONVERGENCE OF RESIDUAL NORM REACHED ***
+
+Storing the converged CI vectors ... orca.cis1
+
+ *** DAVIDSON DONE ***
+
+Total time for solving the CIS problem: 29.047sec
+
+------------------------------------
+TD-DFT/TDA EXCITED STATES (SINGLETS)
+------------------------------------
+
+the weight of the individual excitations are printed if larger than 0.01
+
+STATE 1: E= 180.019419 au 4898.577 eV 39509695.6 cm**-1
+ 0a -> 45a : 1.000000 (c= 0.99999998)
+
+STATE 2: E= 180.019493 au 4898.579 eV 39509711.8 cm**-1
+ 0a -> 46a : 1.000000 (c= 0.99999998)
+
+STATE 3: E= 180.049469 au 4899.395 eV 39516290.8 cm**-1
+ 0a -> 47a : 1.000000 (c= 0.99999997)
+
+STATE 4: E= 180.049485 au 4899.396 eV 39516294.3 cm**-1
+ 0a -> 48a : 1.000000 (c= 0.99999997)
+
+STATE 5: E= 180.049654 au 4899.400 eV 39516331.3 cm**-1
+ 0a -> 49a : 1.000000 (c= 0.99999997)
+
+STATE 6: E= 180.172700 au 4902.748 eV 39543336.8 cm**-1
+ 0a -> 50a : 0.999993 (c= 0.99999664)
+
+STATE 7: E= 180.275667 au 4905.550 eV 39565935.6 cm**-1
+ 0a -> 51a : 1.000000 (c= 0.99999983)
+
+STATE 8: E= 180.275815 au 4905.554 eV 39565967.9 cm**-1
+ 0a -> 52a : 1.000000 (c= 0.99999982)
+
+STATE 9: E= 180.275819 au 4905.554 eV 39565968.9 cm**-1
+ 0a -> 53a : 1.000000 (c= -0.99999991)
+
+STATE 10: E= 180.295710 au 4906.096 eV 39570334.3 cm**-1
+ 0a -> 54a : 1.000000 (c= 0.99999978)
+
+STATE 11: E= 180.295799 au 4906.098 eV 39570353.9 cm**-1
+ 0a -> 55a : 1.000000 (c= 0.99999991)
+
+STATE 12: E= 180.295857 au 4906.100 eV 39570366.8 cm**-1
+ 0a -> 56a : 1.000000 (c= 0.99999979)
+
+STATE 13: E= 180.302096 au 4906.269 eV 39571736.0 cm**-1
+ 0a -> 57a : 1.000000 (c= 1.00000000)
+
+STATE 14: E= 180.302130 au 4906.270 eV 39571743.4 cm**-1
+ 0a -> 58a : 1.000000 (c= -0.99999999)
+
+STATE 15: E= 180.322712 au 4906.830 eV 39576260.8 cm**-1
+ 0a -> 59a : 0.999973 (c= -0.99998626)
+
+STATE 16: E= 180.439849 au 4910.018 eV 39601969.4 cm**-1
+ 0a -> 60a : 1.000000 (c= -0.99999988)
+
+STATE 17: E= 180.439945 au 4910.021 eV 39601990.4 cm**-1
+ 0a -> 61a : 1.000000 (c= 0.99999984)
+
+STATE 18: E= 180.440106 au 4910.025 eV 39602025.8 cm**-1
+ 0a -> 62a : 1.000000 (c= 0.99999984)
+
+STATE 19: E= 180.454203 au 4910.409 eV 39605119.7 cm**-1
+ 0a -> 63a : 0.999998 (c= -0.99999882)
+
+STATE 20: E= 180.456026 au 4910.458 eV 39605519.8 cm**-1
+ 0a -> 64a : 1.000000 (c= -0.99999998)
+
+STATE 21: E= 180.456154 au 4910.462 eV 39605547.7 cm**-1
+ 0a -> 65a : 1.000000 (c= -0.99999978)
+
+STATE 22: E= 180.462081 au 4910.623 eV 39606848.7 cm**-1
+ 0a -> 66a : 1.000000 (c= 0.99999983)
+
+STATE 23: E= 180.462216 au 4910.627 eV 39606878.3 cm**-1
+ 0a -> 67a : 1.000000 (c= -0.99999982)
+
+STATE 24: E= 180.462241 au 4910.627 eV 39606883.8 cm**-1
+ 0a -> 68a : 1.000000 (c= 0.99999989)
+
+STATE 25: E= 180.487740 au 4911.321 eV 39612480.2 cm**-1
+ 0a -> 69a : 1.000000 (c= -1.00000000)
+
+
+-----------------------------
+TD-DFT/TDA-EXCITATION SPECTRA
+-----------------------------
+
+Center of mass = ( 0.0000, -0.0000, -0.0000)
+Calculating the Dipole integrals ... done
+Transforming integrals ... done
+Calculating the Linear Momentum integrals ... done
+Transforming integrals ... done
+Calculating the Quadrupole integrals ... done
+Transforming integrals ... done
+Calculating angular momentum integrals ... done
+Transforming integrals ... done
+
+-----------------------------------------------------------------------------
+ ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS
+-----------------------------------------------------------------------------
+State Energy Wavelength fosc T2 TX TY TZ
+ (cm-1) (nm) (au**2) (au) (au) (au)
+-----------------------------------------------------------------------------
+ 1 39509695.6 0.3 0.000000000 0.00000 -0.00000 -0.00000 -0.00000
+ 2 39509711.9 0.3 0.000000000 0.00000 -0.00000 0.00000 -0.00000
+ 3 39516290.8 0.3 0.000209647 0.00000 0.00000 0.00000 0.00132
+ 4 39516294.3 0.3 0.000209523 0.00000 0.00132 0.00011 -0.00000
+ 5 39516331.4 0.3 0.000209430 0.00000 0.00011 -0.00132 0.00000
+ 6 39543336.9 0.3 0.000000001 0.00000 0.00000 0.00000 -0.00000
+ 7 39565935.6 0.3 0.000117848 0.00000 0.00049 0.00086 -0.00000
+ 8 39565968.0 0.3 0.000120834 0.00000 0.00086 -0.00051 0.00000
+ 9 39565969.0 0.3 0.000120313 0.00000 -0.00000 0.00000 0.00100
+ 10 39570334.4 0.3 0.000505564 0.00000 -0.00204 0.00017 0.00000
+ 11 39570354.0 0.3 0.000505674 0.00000 -0.00000 -0.00000 -0.00205
+ 12 39570366.8 0.3 0.000505571 0.00000 0.00019 0.00204 -0.00000
+ 13 39571736.0 0.3 0.000000001 0.00000 0.00000 0.00000 -0.00000
+ 14 39571743.5 0.3 0.000001147 0.00000 0.00010 0.00001 -0.00000
+ 15 39576260.8 0.3 0.000000002 0.00000 -0.00000 0.00000 -0.00000
+ 16 39601969.4 0.3 0.000231958 0.00000 -0.00000 -0.00000 -0.00139
+ 17 39601990.4 0.3 0.000233182 0.00000 -0.00085 -0.00110 0.00000
+ 18 39602025.8 0.3 0.000231436 0.00000 0.00109 -0.00085 0.00000
+ 19 39605119.8 0.3 0.000000033 0.00000 -0.00001 0.00002 0.00000
+ 20 39605519.8 0.3 0.000000014 0.00000 -0.00000 0.00000 -0.00001
+ 21 39605547.8 0.3 0.000000112 0.00000 0.00003 -0.00001 -0.00000
+ 22 39606848.8 0.3 0.000025774 0.00000 -0.00030 -0.00035 -0.00000
+ 23 39606878.3 0.3 0.000027446 0.00000 -0.00036 0.00031 -0.00000
+ 24 39606883.8 0.3 0.000026440 0.00000 0.00000 -0.00000 -0.00047
+ 25 39612480.3 0.3 0.000000000 0.00000 -0.00000 -0.00000 0.00000
+
+-----------------------------------------------------------------------------
+ ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS
+-----------------------------------------------------------------------------
+State Energy Wavelength fosc P2 PX PY PZ
+ (cm-1) (nm) (au**2) (au) (au) (au)
+-----------------------------------------------------------------------------
+ 1 39509695.6 0.3 0.000000000 0.00000 0.00000 0.00000 0.00030
+ 2 39509711.9 0.3 0.000000000 0.00000 0.00015 -0.00011 0.00000
+ 3 39516290.8 0.3 0.000213674 0.05771 -0.00000 -0.00000 -0.24022
+ 4 39516294.3 0.3 0.000213544 0.05767 -0.23929 -0.02033 0.00000
+ 5 39516331.4 0.3 0.000213433 0.05764 -0.02023 0.23924 -0.00000
+ 6 39543336.9 0.3 0.000000001 0.00000 -0.00001 -0.00048 0.00000
+ 7 39565935.6 0.3 0.000120931 0.03270 -0.09031 -0.15667 0.00000
+ 8 39565968.0 0.3 0.000124008 0.03353 -0.15742 0.09356 -0.00000
+ 9 39565969.0 0.3 0.000123453 0.03338 0.00000 -0.00000 -0.18271
+ 10 39570334.4 0.3 0.000519332 0.14045 0.37340 -0.03195 -0.00000
+ 11 39570354.0 0.3 0.000519408 0.14047 0.00000 0.00000 0.37479
+ 12 39570366.8 0.3 0.000519318 0.14045 -0.03388 -0.37323 0.00000
+ 13 39571736.0 0.3 0.000000001 0.00000 -0.00000 -0.00000 0.00048
+ 14 39571743.5 0.3 0.000001175 0.00032 -0.01778 -0.00130 0.00000
+ 15 39576260.8 0.3 0.000000002 0.00000 0.00068 -0.00019 0.00000
+ 16 39601969.4 0.3 0.000236017 0.06388 0.00000 0.00000 0.25275
+ 17 39601990.4 0.3 0.000237237 0.06421 0.15429 0.20101 -0.00000
+ 18 39602025.8 0.3 0.000235487 0.06374 -0.19926 0.15502 -0.00000
+ 19 39605119.8 0.3 0.000000034 0.00001 0.00092 -0.00289 -0.00000
+ 20 39605519.8 0.3 0.000000014 0.00000 0.00000 -0.00000 0.00193
+ 21 39605547.8 0.3 0.000000111 0.00003 -0.00489 0.00250 0.00000
+ 22 39606848.8 0.3 0.000025186 0.00682 0.05391 0.06254 0.00000
+ 23 39606878.3 0.3 0.000026847 0.00727 0.06508 -0.05506 0.00000
+ 24 39606883.8 0.3 0.000025856 0.00700 -0.00000 0.00000 0.08366
+ 25 39612480.3 0.3 0.000000000 0.00000 0.00000 0.00000 -0.00005
+
+-------------------------------------------------------------------
+ CD SPECTRUM
+-------------------------------------------------------------------
+State Energy Wavelength R MX MY MZ
+ (cm-1) (nm) (1e40*sgs) (au) (au) (au)
+-------------------------------------------------------------------
+ 1 39509695.6 0.3 -0.00000 0.00000 -0.00000 0.00000
+ 2 39509711.9 0.3 -0.00000 0.00000 -0.00000 -0.00000
+ 3 39516290.8 0.3 -0.00000 -0.00000 0.00000 -0.00000
+ 4 39516294.3 0.3 0.00000 0.00000 -0.00000 -0.00000
+ 5 39516331.4 0.3 -0.00000 -0.00000 0.00000 0.00000
+ 6 39543336.9 0.3 0.00000 0.00000 0.00000 -0.00000
+ 7 39565935.6 0.3 0.00000 0.00000 -0.00000 -0.00000
+ 8 39565968.0 0.3 -0.00000 -0.00000 0.00000 0.00000
+ 9 39565969.0 0.3 0.00000 -0.00000 0.00000 -0.00000
+ 10 39570334.4 0.3 -0.00000 0.00000 0.00000 -0.00000
+ 11 39570354.0 0.3 0.00000 -0.00000 -0.00000 0.00000
+ 12 39570366.8 0.3 -0.00000 -0.00000 -0.00000 -0.00000
+ 13 39571736.0 0.3 0.00000 0.00000 0.00000 -0.00000
+ 14 39571743.5 0.3 -0.00000 -0.00000 -0.00000 -0.00000
+ 15 39576260.8 0.3 0.00000 -0.00000 -0.00000 -0.00000
+ 16 39601969.4 0.3 -0.00000 0.00000 -0.00000 0.00000
+ 17 39601990.4 0.3 0.00000 -0.00000 0.00000 0.00000
+ 18 39602025.8 0.3 -0.00000 -0.00000 0.00000 0.00000
+ 19 39605119.8 0.3 -0.00000 -0.00000 -0.00000 -0.00000
+ 20 39605519.8 0.3 -0.00000 0.00000 -0.00000 0.00000
+ 21 39605547.8 0.3 -0.00000 -0.00000 0.00000 0.00000
+ 22 39606848.8 0.3 -0.00000 0.00000 0.00000 0.00000
+ 23 39606878.3 0.3 0.00000 0.00000 -0.00000 -0.00000
+ 24 39606883.8 0.3 -0.00000 0.00000 -0.00000 0.00000
+ 25 39612480.3 0.3 0.00000 0.00000 -0.00001 0.00000
+
+------------------------------------------------------------------------------------------------------
+ COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM
+------------------------------------------------------------------------------------------------------
+State Energy Wavelength D2 M2 Q2 D2+M2+Q2 D2/TOT M2/TOT Q2/TOT
+ (cm-1) (nm) (*1e6) (*1e6)
+------------------------------------------------------------------------------------------------------
+ 1 39509695.6 0.3 0.00000 0.00000 2.29050 0.00000229082464 0.00014 0.00000 0.99986
+ 2 39509711.9 0.3 0.00000 0.00000 2.29017 0.00000229028557 0.00005 0.00000 0.99995
+ 3 39516290.8 0.3 0.00021 0.00000 2.00952 0.00021165611696 0.99051 0.00000 0.00949
+ 4 39516294.3 0.3 0.00021 0.00000 2.00939 0.00021153278560 0.99050 0.00000 0.00950
+ 5 39516331.4 0.3 0.00021 0.00000 2.00806 0.00021143767897 0.99050 0.00000 0.00950
+ 6 39543336.9 0.3 0.00000 0.00000 0.00000 0.00000000080641 0.99810 0.00000 0.00190
+ 7 39565935.6 0.3 0.00012 0.00000 0.16330 0.00011801171091 0.99862 0.00000 0.00138
+ 8 39565968.0 0.3 0.00012 0.00000 0.16581 0.00012100010651 0.99863 0.00000 0.00137
+ 9 39565969.0 0.3 0.00012 0.00000 0.16437 0.00012047701227 0.99864 0.00000 0.00136
+ 10 39570334.4 0.3 0.00051 0.00000 0.16535 0.00050572950907 0.99967 0.00000 0.00033
+ 11 39570354.0 0.3 0.00051 0.00000 0.16377 0.00050583825699 0.99968 0.00000 0.00032
+ 12 39570366.8 0.3 0.00051 0.00000 0.16400 0.00050573462759 0.99968 0.00000 0.00032
+ 13 39571736.0 0.3 0.00000 0.00000 0.00033 0.00000000116766 0.71698 0.00000 0.28302
+ 14 39571743.5 0.3 0.00000 0.00000 0.00066 0.00000114748983 0.99942 0.00000 0.00058
+ 15 39576260.8 0.3 0.00000 0.00000 0.00001 0.00000000183043 0.99714 0.00000 0.00286
+ 16 39601969.4 0.3 0.00023 0.00000 0.37492 0.00023233266703 0.99839 0.00000 0.00161
+ 17 39601990.4 0.3 0.00023 0.00000 0.36974 0.00023355179834 0.99842 0.00000 0.00158
+ 18 39602025.8 0.3 0.00023 0.00000 0.37383 0.00023181030775 0.99839 0.00000 0.00161
+ 19 39605119.8 0.3 0.00000 0.00000 0.00062 0.00000003388810 0.98168 0.00000 0.01832
+ 20 39605519.8 0.3 0.00000 0.00000 1.28057 0.00000129410479 0.01046 0.00000 0.98954
+ 21 39605547.8 0.3 0.00000 0.00000 1.27900 0.00000139130856 0.08073 0.00000 0.91927
+ 22 39606848.8 0.3 0.00003 0.00000 0.28838 0.00002606240133 0.98893 0.00000 0.01107
+ 23 39606878.3 0.3 0.00003 0.00000 0.28565 0.00002773155511 0.98970 0.00000 0.01030
+ 24 39606883.8 0.3 0.00003 0.00000 0.28374 0.00002672363795 0.98938 0.00000 0.01062
+ 25 39612480.3 0.3 0.00000 0.00000 0.00000 0.00000000001014 0.89462 0.02227 0.08311
+
+
+------------------------------------------------------------------------------------------------------
+ COMBINED ELECTRIC DIPOLE + MAGNETIC DIPOLE + ELECTRIC QUADRUPOLE SPECTRUM (origin adjusted)
+------------------------------------------------------------------------------------------------------
+State Energy Wavelength D2 M2 Q2 D2+M2+Q2 D2/TOT M2/TOT Q2/TOT
+ (cm-1) (nm) (*1e6) (*1e6)
+------------------------------------------------------------------------------------------------------
+ 1 39509695.6 0.3 0.00000 0.53181 0.91919 0.00000145132892 0.00022 0.36643 0.63335
+ 2 39509711.9 0.3 0.00000 0.00232 1.71571 0.00000171814728 0.00007 0.00135 0.99858
+ 3 39516290.8 0.3 0.00021 0.46871 0.79619 0.00021091149286 0.99400 0.00222 0.00377
+ 4 39516294.3 0.3 0.00021 0.01637 0.04044 0.00020958020557 0.99973 0.00008 0.00019
+ 5 39516331.4 0.3 0.00021 0.11095 0.35613 0.00020989669276 0.99777 0.00053 0.00170
+ 6 39543336.9 0.3 0.00000 0.00000 0.00000 0.00000000080576 0.99890 0.00017 0.00093
+ 7 39565935.6 0.3 0.00012 0.00112 0.16035 0.00011800988089 0.99863 0.00001 0.00136
+ 8 39565968.0 0.3 0.00012 0.03701 0.06357 0.00012093488008 0.99917 0.00031 0.00053
+ 9 39565969.0 0.3 0.00012 0.03827 0.06545 0.00012041636304 0.99914 0.00032 0.00054
+ 10 39570334.4 0.3 0.00051 0.00145 0.00303 0.00050556864258 0.99999 0.00000 0.00001
+ 11 39570354.0 0.3 0.00051 0.03812 0.06526 0.00050577786508 0.99980 0.00008 0.00013
+ 12 39570366.8 0.3 0.00051 0.01480 0.07289 0.00050565831053 0.99983 0.00003 0.00014
+ 13 39571736.0 0.3 0.00000 0.00008 0.00013 0.00000000104488 0.80123 0.07385 0.12492
+ 14 39571743.5 0.3 0.00000 0.00003 0.00018 0.00000114703827 0.99982 0.00002 0.00016
+ 15 39576260.8 0.3 0.00000 0.00000 0.00000 0.00000000182911 0.99786 0.00024 0.00190
+ 16 39601969.4 0.3 0.00023 0.08748 0.14836 0.00023219359127 0.99898 0.00038 0.00064
+ 17 39601990.4 0.3 0.00023 0.00073 0.36785 0.00023355063847 0.99842 0.00000 0.00158
+ 18 39602025.8 0.3 0.00023 0.08605 0.14598 0.00023166850976 0.99900 0.00037 0.00063
+ 19 39605119.8 0.3 0.00000 0.00010 0.00030 0.00000003367114 0.98800 0.00296 0.00904
+ 20 39605519.8 0.3 0.00000 0.29904 0.50562 0.00000081819776 0.01654 0.36549 0.61797
+ 21 39605547.8 0.3 0.00000 0.01546 0.95376 0.00000108153743 0.10385 0.01430 0.88186
+ 22 39606848.8 0.3 0.00003 0.00258 0.28132 0.00002605792506 0.98910 0.00010 0.01080
+ 23 39606878.3 0.3 0.00003 0.06150 0.10282 0.00002761022127 0.99405 0.00223 0.00372
+ 24 39606883.8 0.3 0.00003 0.06687 0.10898 0.00002661574687 0.99339 0.00251 0.00409
+ 25 39612480.3 0.3 0.00000 0.00000 0.00000 0.00000000001014 0.89462 0.02227 0.08311
+
+Total run time: 30.304 sec
+
+ *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR ***
+
+-----------------------
+CIS/TD-DFT TOTAL ENERGY
+-----------------------
+
+ E(SCF) = -2706.883509989 Eh
+ DE(CIS) = 180.019418941 Eh (Root 1)
+ ----------------------------- ---------
+ E(tot) = -2526.864091048 Eh
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -2526.864091047651
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 0.00024 0.00111 0.00000
+Nuclear contribution : 0.00000 0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : 0.00024 0.00111 0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.00114
+Magnitude (Debye) : 0.00289
+
+
+Timings for individual modules:
+
+Sum of individual times ... 70.113 sec (= 1.169 min)
+GTO integral calculation ... 3.129 sec (= 0.052 min) 4.5 %
+Relativistic integrals ... 3.448 sec (= 0.057 min) 4.9 %
+SCF iterations ... 31.214 sec (= 0.520 min) 44.5 %
+CIS module ... 32.321 sec (= 0.539 min) 46.1 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 1 minutes 14 seconds 593 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2706823.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.32 GB
+
+average CPU usage: 6.7 %
+
diff --git a/parser/output_files/orca3.2713636.out b/parser/output_files/orca3.2713636.out
new file mode 100644
index 0000000000000000000000000000000000000000..69e4d6d0ef99a1894f2cd6ec3df38f6084829d74
--- /dev/null
+++ b/parser/output_files/orca3.2713636.out
@@ -0,0 +1,7456 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: cc-VDZ
+Cite in your paper:
+ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
+Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
+Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
+
+Your calculation utilizes polarization functions from the basis: cc-pVDZ
+Cite in your paper:
+ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
+Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
+Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
+
+SCAN-COORDS
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+cite the ECPs for Mg [LANL(10)] as follows:
+ P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
+
+ECP parameters for Mg [LANL(10)] have been obtained from:
+ EMSL Basis Set Library
+ Feller, D., J. Comp. Chem., 17(13), 1571-1586, 1996.
+ Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus, T.L. J. Chem. Inf. Model., 47(3), 1045-1052, 2007
+
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> # FeMg8O6 - small cluster
+| 2> ! UHF cc-pVDZ CCSD(T) TightSCF NOMAYER
+| 3> ! KDIIS
+| 4> %maxcore 14000
+| 5> %pal nprocs 8
+| 6> end
+| 7> #
+| 8> %Coords
+| 9> Ctyp xyz
+| 10> Charge 6 # Charge of Mg9O6!
+| 11> Mult 5
+| 12> Units Angs
+| 13> coords
+| 14> # FeMg8O6 Cluster:
+| 15> Fe 0.0000000 0.0000000 0.0000000
+| 16> O 2.1056141 0.0000000 0.0000000
+| 17> O -2.1056141 0.0000000 0.0000000
+| 18> O 0.0000000 2.1056141 0.0000000
+| 19> O 0.0000000 -2.1056141 0.0000000
+| 20> O 0.0000000 0.0000000 2.1056141
+| 21> O 0.0000000 0.0000000 -2.1056141
+| 22> Mg 2.1056141 2.1056141 0.0000000
+| 23> Mg 2.1056141 -2.1056141 0.0000000
+| 24> Mg -2.1056141 2.1056141 0.0000000
+| 25> Mg -2.1056141 -2.1056141 0.0000000
+| 26> Mg 2.1056141 0.0000000 2.1056141
+| 27> Mg 2.1056141 0.0000000 -2.1056141
+| 28> Mg -2.1056141 0.0000000 2.1056141
+| 29> Mg -2.1056141 0.0000000 -2.1056141
+| 30> # ECPs:
+| 31> Mg> 2 0.0000000 2.1056141 2.1056141 NewECP "LANL(10)" end
+| 32> Mg> 2 0.0000000 2.1056141 -2.1056141 NewECP "LANL(10)" end
+| 33> Mg> 2 0.0000000 -2.1056141 2.1056141 NewECP "LANL(10)" end
+| 34> Mg> 2 0.0000000 -2.1056141 -2.1056141 NewECP "LANL(10)" end
+| 35> Mg> 2 4.2112282 0.0000000 0.0000000 NewECP "LANL(10)" end
+| 36> Mg> 2 -4.2112282 0.0000000 0.0000000 NewECP "LANL(10)" end
+| 37> Mg> 2 0.0000000 4.2112282 0.0000000 NewECP "LANL(10)" end
+| 38> Mg> 2 0.0000000 -4.2112282 0.0000000 NewECP "LANL(10)" end
+| 39> Mg> 2 0.0000000 0.0000000 4.2112282 NewECP "LANL(10)" end
+| 40> Mg> 2 0.0000000 0.0000000 -4.2112282 NewECP "LANL(10)" end
+| 41> # Point Charges:
+| 42> Q -2 -8.4224564 -6.3168423 -8.4224564
+| 43> Q -2 -8.4224564 -2.1056141 -8.4224564
+| 44> Q -2 -8.4224564 2.1056141 -8.4224564
+| 45> Q -2 -8.4224564 6.3168423 -8.4224564
+| 46> Q -2 -8.4224564 -8.4224564 -6.3168423
+| 47> Q -2 -8.4224564 -4.2112282 -6.3168423
+| 48> Q -2 -8.4224564 0.0000000 -6.3168423
+| 49> Q -2 -8.4224564 4.2112282 -6.3168423
+| 50> Q -2 -8.4224564 8.4224564 -6.3168423
+| 51> Q -2 -8.4224564 -6.3168423 -4.2112282
+| 52> Q -2 -8.4224564 -2.1056141 -4.2112282
+| 53> Q -2 -8.4224564 2.1056141 -4.2112282
+| 54> Q -2 -8.4224564 6.3168423 -4.2112282
+| 55> Q -2 -8.4224564 -8.4224564 -2.1056141
+| 56> Q -2 -8.4224564 -4.2112282 -2.1056141
+| 57> Q -2 -8.4224564 0.0000000 -2.1056141
+| 58> Q -2 -8.4224564 4.2112282 -2.1056141
+| 59> Q -2 -8.4224564 8.4224564 -2.1056141
+| 60> Q -2 -8.4224564 -6.3168423 0.0000000
+| 61> Q -2 -8.4224564 -2.1056141 0.0000000
+| 62> Q -2 -8.4224564 2.1056141 0.0000000
+| 63> Q -2 -8.4224564 6.3168423 0.0000000
+| 64> Q -2 -8.4224564 -8.4224564 2.1056141
+| 65> Q -2 -8.4224564 -4.2112282 2.1056141
+| 66> Q -2 -8.4224564 0.0000000 2.1056141
+| 67> Q -2 -8.4224564 4.2112282 2.1056141
+| 68> Q -2 -8.4224564 8.4224564 2.1056141
+| 69> Q -2 -8.4224564 -6.3168423 4.2112282
+| 70> Q -2 -8.4224564 -2.1056141 4.2112282
+| 71> Q -2 -8.4224564 2.1056141 4.2112282
+| 72> Q -2 -8.4224564 6.3168423 4.2112282
+| 73> Q -2 -8.4224564 -8.4224564 6.3168423
+| 74> Q -2 -8.4224564 -4.2112282 6.3168423
+| 75> Q -2 -8.4224564 0.0000000 6.3168423
+| 76> Q -2 -8.4224564 4.2112282 6.3168423
+| 77> Q -2 -8.4224564 8.4224564 6.3168423
+| 78> Q -2 -8.4224564 -6.3168423 8.4224564
+| 79> Q -2 -8.4224564 -2.1056141 8.4224564
+| 80> Q -2 -8.4224564 2.1056141 8.4224564
+| 81> Q -2 -8.4224564 6.3168423 8.4224564
+| 82> Q -2 -6.3168423 -8.4224564 -8.4224564
+| 83> Q -2 -6.3168423 -4.2112282 -8.4224564
+| 84> Q -2 -6.3168423 0.0000000 -8.4224564
+| 85> Q -2 -6.3168423 4.2112282 -8.4224564
+| 86> Q -2 -6.3168423 8.4224564 -8.4224564
+| 87> Q -2 -6.3168423 -6.3168423 -6.3168423
+| 88> Q -2 -6.3168423 -2.1056141 -6.3168423
+| 89> Q -2 -6.3168423 2.1056141 -6.3168423
+| 90> Q -2 -6.3168423 6.3168423 -6.3168423
+| 91> Q -2 -6.3168423 -8.4224564 -4.2112282
+| 92> Q -2 -6.3168423 -4.2112282 -4.2112282
+| 93> Q -2 -6.3168423 0.0000000 -4.2112282
+| 94> Q -2 -6.3168423 4.2112282 -4.2112282
+| 95> Q -2 -6.3168423 8.4224564 -4.2112282
+| 96> Q -2 -6.3168423 -6.3168423 -2.1056141
+| 97> Q -2 -6.3168423 -2.1056141 -2.1056141
+| 98> Q -2 -6.3168423 2.1056141 -2.1056141
+| 99> Q -2 -6.3168423 6.3168423 -2.1056141
+|100> Q -2 -6.3168423 -8.4224564 0.0000000
+|101> Q -2 -6.3168423 -4.2112282 0.0000000
+|102> Q -2 -6.3168423 0.0000000 0.0000000
+|103> Q -2 -6.3168423 4.2112282 0.0000000
+|104> Q -2 -6.3168423 8.4224564 0.0000000
+|105> Q -2 -6.3168423 -6.3168423 2.1056141
+|106> Q -2 -6.3168423 -2.1056141 2.1056141
+|107> Q -2 -6.3168423 2.1056141 2.1056141
+|108> Q -2 -6.3168423 6.3168423 2.1056141
+|109> Q -2 -6.3168423 -8.4224564 4.2112282
+|110> Q -2 -6.3168423 -4.2112282 4.2112282
+|111> Q -2 -6.3168423 0.0000000 4.2112282
+|112> Q -2 -6.3168423 4.2112282 4.2112282
+|113> Q -2 -6.3168423 8.4224564 4.2112282
+|114> Q -2 -6.3168423 -6.3168423 6.3168423
+|115> Q -2 -6.3168423 -2.1056141 6.3168423
+|116> Q -2 -6.3168423 2.1056141 6.3168423
+|117> Q -2 -6.3168423 6.3168423 6.3168423
+|118> Q -2 -6.3168423 -8.4224564 8.4224564
+|119> Q -2 -6.3168423 -4.2112282 8.4224564
+|120> Q -2 -6.3168423 0.0000000 8.4224564
+|121> Q -2 -6.3168423 4.2112282 8.4224564
+|122> Q -2 -6.3168423 8.4224564 8.4224564
+|123> Q -2 -4.2112282 -6.3168423 -8.4224564
+|124> Q -2 -4.2112282 -2.1056141 -8.4224564
+|125> Q -2 -4.2112282 2.1056141 -8.4224564
+|126> Q -2 -4.2112282 6.3168423 -8.4224564
+|127> Q -2 -4.2112282 -8.4224564 -6.3168423
+|128> Q -2 -4.2112282 -4.2112282 -6.3168423
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+|475> Q 2 -6.3168423 4.2112282 6.3168423
+|476> Q 2 -6.3168423 8.4224564 6.3168423
+|477> Q 2 -6.3168423 -6.3168423 8.4224564
+|478> Q 2 -6.3168423 -2.1056141 8.4224564
+|479> Q 2 -6.3168423 2.1056141 8.4224564
+|480> Q 2 -6.3168423 6.3168423 8.4224564
+|481> Q 2 -4.2112282 -8.4224564 -8.4224564
+|482> Q 2 -4.2112282 -4.2112282 -8.4224564
+|483> Q 2 -4.2112282 0.0000000 -8.4224564
+|484> Q 2 -4.2112282 4.2112282 -8.4224564
+|485> Q 2 -4.2112282 8.4224564 -8.4224564
+|486> Q 2 -4.2112282 -6.3168423 -6.3168423
+|487> Q 2 -4.2112282 -2.1056141 -6.3168423
+|488> Q 2 -4.2112282 2.1056141 -6.3168423
+|489> Q 2 -4.2112282 6.3168423 -6.3168423
+|490> Q 2 -4.2112282 -8.4224564 -4.2112282
+|491> Q 2 -4.2112282 -4.2112282 -4.2112282
+|492> Q 2 -4.2112282 0.0000000 -4.2112282
+|493> Q 2 -4.2112282 4.2112282 -4.2112282
+|494> Q 2 -4.2112282 8.4224564 -4.2112282
+|495> Q 2 -4.2112282 -6.3168423 -2.1056141
+|496> Q 2 -4.2112282 -2.1056141 -2.1056141
+|497> Q 2 -4.2112282 2.1056141 -2.1056141
+|498> Q 2 -4.2112282 6.3168423 -2.1056141
+|499> Q 2 -4.2112282 -8.4224564 0.0000000
+|500> Q 2 -4.2112282 -4.2112282 0.0000000
+|501> Q 2 -4.2112282 4.2112282 0.0000000
+|502> Q 2 -4.2112282 8.4224564 0.0000000
+|503> Q 2 -4.2112282 -6.3168423 2.1056141
+|504> Q 2 -4.2112282 -2.1056141 2.1056141
+|505> Q 2 -4.2112282 2.1056141 2.1056141
+|506> Q 2 -4.2112282 6.3168423 2.1056141
+|507> Q 2 -4.2112282 -8.4224564 4.2112282
+|508> Q 2 -4.2112282 -4.2112282 4.2112282
+|509> Q 2 -4.2112282 0.0000000 4.2112282
+|510> Q 2 -4.2112282 4.2112282 4.2112282
+|511> Q 2 -4.2112282 8.4224564 4.2112282
+|512> Q 2 -4.2112282 -6.3168423 6.3168423
+|513> Q 2 -4.2112282 -2.1056141 6.3168423
+|514> Q 2 -4.2112282 2.1056141 6.3168423
+|515> Q 2 -4.2112282 6.3168423 6.3168423
+|516> Q 2 -4.2112282 -8.4224564 8.4224564
+|517> Q 2 -4.2112282 -4.2112282 8.4224564
+|518> Q 2 -4.2112282 0.0000000 8.4224564
+|519> Q 2 -4.2112282 4.2112282 8.4224564
+|520> Q 2 -4.2112282 8.4224564 8.4224564
+|521> Q 2 -2.1056141 -6.3168423 -8.4224564
+|522> Q 2 -2.1056141 -2.1056141 -8.4224564
+|523> Q 2 -2.1056141 2.1056141 -8.4224564
+|524> Q 2 -2.1056141 6.3168423 -8.4224564
+|525> Q 2 -2.1056141 -8.4224564 -6.3168423
+|526> Q 2 -2.1056141 -4.2112282 -6.3168423
+|527> Q 2 -2.1056141 0.0000000 -6.3168423
+|528> Q 2 -2.1056141 4.2112282 -6.3168423
+|529> Q 2 -2.1056141 8.4224564 -6.3168423
+|530> Q 2 -2.1056141 -6.3168423 -4.2112282
+|531> Q 2 -2.1056141 -2.1056141 -4.2112282
+|532> Q 2 -2.1056141 2.1056141 -4.2112282
+|533> Q 2 -2.1056141 6.3168423 -4.2112282
+|534> Q 2 -2.1056141 -8.4224564 -2.1056141
+|535> Q 2 -2.1056141 -4.2112282 -2.1056141
+|536> Q 2 -2.1056141 4.2112282 -2.1056141
+|537> Q 2 -2.1056141 8.4224564 -2.1056141
+|538> Q 2 -2.1056141 -6.3168423 0.0000000
+|539> Q 2 -2.1056141 6.3168423 0.0000000
+|540> Q 2 -2.1056141 -8.4224564 2.1056141
+|541> Q 2 -2.1056141 -4.2112282 2.1056141
+|542> Q 2 -2.1056141 4.2112282 2.1056141
+|543> Q 2 -2.1056141 8.4224564 2.1056141
+|544> Q 2 -2.1056141 -6.3168423 4.2112282
+|545> Q 2 -2.1056141 -2.1056141 4.2112282
+|546> Q 2 -2.1056141 2.1056141 4.2112282
+|547> Q 2 -2.1056141 6.3168423 4.2112282
+|548> Q 2 -2.1056141 -8.4224564 6.3168423
+|549> Q 2 -2.1056141 -4.2112282 6.3168423
+|550> Q 2 -2.1056141 0.0000000 6.3168423
+|551> Q 2 -2.1056141 4.2112282 6.3168423
+|552> Q 2 -2.1056141 8.4224564 6.3168423
+|553> Q 2 -2.1056141 -6.3168423 8.4224564
+|554> Q 2 -2.1056141 -2.1056141 8.4224564
+|555> Q 2 -2.1056141 2.1056141 8.4224564
+|556> Q 2 -2.1056141 6.3168423 8.4224564
+|557> Q 2 0.0000000 -8.4224564 -8.4224564
+|558> Q 2 0.0000000 -4.2112282 -8.4224564
+|559> Q 2 0.0000000 0.0000000 -8.4224564
+|560> Q 2 0.0000000 4.2112282 -8.4224564
+|561> Q 2 0.0000000 8.4224564 -8.4224564
+|562> Q 2 0.0000000 -6.3168423 -6.3168423
+|563> Q 2 0.0000000 -2.1056141 -6.3168423
+|564> Q 2 0.0000000 2.1056141 -6.3168423
+|565> Q 2 0.0000000 6.3168423 -6.3168423
+|566> Q 2 0.0000000 -8.4224564 -4.2112282
+|567> Q 2 0.0000000 -4.2112282 -4.2112282
+|568> Q 2 0.0000000 4.2112282 -4.2112282
+|569> Q 2 0.0000000 8.4224564 -4.2112282
+|570> Q 2 0.0000000 -6.3168423 -2.1056141
+|571> Q 2 0.0000000 6.3168423 -2.1056141
+|572> Q 2 0.0000000 -8.4224564 0.0000000
+|573> Q 2 0.0000000 8.4224564 0.0000000
+|574> Q 2 0.0000000 -6.3168423 2.1056141
+|575> Q 2 0.0000000 6.3168423 2.1056141
+|576> Q 2 0.0000000 -8.4224564 4.2112282
+|577> Q 2 0.0000000 -4.2112282 4.2112282
+|578> Q 2 0.0000000 4.2112282 4.2112282
+|579> Q 2 0.0000000 8.4224564 4.2112282
+|580> Q 2 0.0000000 -6.3168423 6.3168423
+|581> Q 2 0.0000000 -2.1056141 6.3168423
+|582> Q 2 0.0000000 2.1056141 6.3168423
+|583> Q 2 0.0000000 6.3168423 6.3168423
+|584> Q 2 0.0000000 -8.4224564 8.4224564
+|585> Q 2 0.0000000 -4.2112282 8.4224564
+|586> Q 2 0.0000000 0.0000000 8.4224564
+|587> Q 2 0.0000000 4.2112282 8.4224564
+|588> Q 2 0.0000000 8.4224564 8.4224564
+|589> Q 2 2.1056141 -6.3168423 -8.4224564
+|590> Q 2 2.1056141 -2.1056141 -8.4224564
+|591> Q 2 2.1056141 2.1056141 -8.4224564
+|592> Q 2 2.1056141 6.3168423 -8.4224564
+|593> Q 2 2.1056141 -8.4224564 -6.3168423
+|594> Q 2 2.1056141 -4.2112282 -6.3168423
+|595> Q 2 2.1056141 0.0000000 -6.3168423
+|596> Q 2 2.1056141 4.2112282 -6.3168423
+|597> Q 2 2.1056141 8.4224564 -6.3168423
+|598> Q 2 2.1056141 -6.3168423 -4.2112282
+|599> Q 2 2.1056141 -2.1056141 -4.2112282
+|600> Q 2 2.1056141 2.1056141 -4.2112282
+|601> Q 2 2.1056141 6.3168423 -4.2112282
+|602> Q 2 2.1056141 -8.4224564 -2.1056141
+|603> Q 2 2.1056141 -4.2112282 -2.1056141
+|604> Q 2 2.1056141 4.2112282 -2.1056141
+|605> Q 2 2.1056141 8.4224564 -2.1056141
+|606> Q 2 2.1056141 -6.3168423 0.0000000
+|607> Q 2 2.1056141 6.3168423 0.0000000
+|608> Q 2 2.1056141 -8.4224564 2.1056141
+|609> Q 2 2.1056141 -4.2112282 2.1056141
+|610> Q 2 2.1056141 4.2112282 2.1056141
+|611> Q 2 2.1056141 8.4224564 2.1056141
+|612> Q 2 2.1056141 -6.3168423 4.2112282
+|613> Q 2 2.1056141 -2.1056141 4.2112282
+|614> Q 2 2.1056141 2.1056141 4.2112282
+|615> Q 2 2.1056141 6.3168423 4.2112282
+|616> Q 2 2.1056141 -8.4224564 6.3168423
+|617> Q 2 2.1056141 -4.2112282 6.3168423
+|618> Q 2 2.1056141 0.0000000 6.3168423
+|619> Q 2 2.1056141 4.2112282 6.3168423
+|620> Q 2 2.1056141 8.4224564 6.3168423
+|621> Q 2 2.1056141 -6.3168423 8.4224564
+|622> Q 2 2.1056141 -2.1056141 8.4224564
+|623> Q 2 2.1056141 2.1056141 8.4224564
+|624> Q 2 2.1056141 6.3168423 8.4224564
+|625> Q 2 4.2112282 -8.4224564 -8.4224564
+|626> Q 2 4.2112282 -4.2112282 -8.4224564
+|627> Q 2 4.2112282 0.0000000 -8.4224564
+|628> Q 2 4.2112282 4.2112282 -8.4224564
+|629> Q 2 4.2112282 8.4224564 -8.4224564
+|630> Q 2 4.2112282 -6.3168423 -6.3168423
+|631> Q 2 4.2112282 -2.1056141 -6.3168423
+|632> Q 2 4.2112282 2.1056141 -6.3168423
+|633> Q 2 4.2112282 6.3168423 -6.3168423
+|634> Q 2 4.2112282 -8.4224564 -4.2112282
+|635> Q 2 4.2112282 -4.2112282 -4.2112282
+|636> Q 2 4.2112282 0.0000000 -4.2112282
+|637> Q 2 4.2112282 4.2112282 -4.2112282
+|638> Q 2 4.2112282 8.4224564 -4.2112282
+|639> Q 2 4.2112282 -6.3168423 -2.1056141
+|640> Q 2 4.2112282 -2.1056141 -2.1056141
+|641> Q 2 4.2112282 2.1056141 -2.1056141
+|642> Q 2 4.2112282 6.3168423 -2.1056141
+|643> Q 2 4.2112282 -8.4224564 0.0000000
+|644> Q 2 4.2112282 -4.2112282 0.0000000
+|645> Q 2 4.2112282 4.2112282 0.0000000
+|646> Q 2 4.2112282 8.4224564 0.0000000
+|647> Q 2 4.2112282 -6.3168423 2.1056141
+|648> Q 2 4.2112282 -2.1056141 2.1056141
+|649> Q 2 4.2112282 2.1056141 2.1056141
+|650> Q 2 4.2112282 6.3168423 2.1056141
+|651> Q 2 4.2112282 -8.4224564 4.2112282
+|652> Q 2 4.2112282 -4.2112282 4.2112282
+|653> Q 2 4.2112282 0.0000000 4.2112282
+|654> Q 2 4.2112282 4.2112282 4.2112282
+|655> Q 2 4.2112282 8.4224564 4.2112282
+|656> Q 2 4.2112282 -6.3168423 6.3168423
+|657> Q 2 4.2112282 -2.1056141 6.3168423
+|658> Q 2 4.2112282 2.1056141 6.3168423
+|659> Q 2 4.2112282 6.3168423 6.3168423
+|660> Q 2 4.2112282 -8.4224564 8.4224564
+|661> Q 2 4.2112282 -4.2112282 8.4224564
+|662> Q 2 4.2112282 0.0000000 8.4224564
+|663> Q 2 4.2112282 4.2112282 8.4224564
+|664> Q 2 4.2112282 8.4224564 8.4224564
+|665> Q 2 6.3168423 -6.3168423 -8.4224564
+|666> Q 2 6.3168423 -2.1056141 -8.4224564
+|667> Q 2 6.3168423 2.1056141 -8.4224564
+|668> Q 2 6.3168423 6.3168423 -8.4224564
+|669> Q 2 6.3168423 -8.4224564 -6.3168423
+|670> Q 2 6.3168423 -4.2112282 -6.3168423
+|671> Q 2 6.3168423 0.0000000 -6.3168423
+|672> Q 2 6.3168423 4.2112282 -6.3168423
+|673> Q 2 6.3168423 8.4224564 -6.3168423
+|674> Q 2 6.3168423 -6.3168423 -4.2112282
+|675> Q 2 6.3168423 -2.1056141 -4.2112282
+|676> Q 2 6.3168423 2.1056141 -4.2112282
+|677> Q 2 6.3168423 6.3168423 -4.2112282
+|678> Q 2 6.3168423 -8.4224564 -2.1056141
+|679> Q 2 6.3168423 -4.2112282 -2.1056141
+|680> Q 2 6.3168423 0.0000000 -2.1056141
+|681> Q 2 6.3168423 4.2112282 -2.1056141
+|682> Q 2 6.3168423 8.4224564 -2.1056141
+|683> Q 2 6.3168423 -6.3168423 0.0000000
+|684> Q 2 6.3168423 -2.1056141 0.0000000
+|685> Q 2 6.3168423 2.1056141 0.0000000
+|686> Q 2 6.3168423 6.3168423 0.0000000
+|687> Q 2 6.3168423 -8.4224564 2.1056141
+|688> Q 2 6.3168423 -4.2112282 2.1056141
+|689> Q 2 6.3168423 0.0000000 2.1056141
+|690> Q 2 6.3168423 4.2112282 2.1056141
+|691> Q 2 6.3168423 8.4224564 2.1056141
+|692> Q 2 6.3168423 -6.3168423 4.2112282
+|693> Q 2 6.3168423 -2.1056141 4.2112282
+|694> Q 2 6.3168423 2.1056141 4.2112282
+|695> Q 2 6.3168423 6.3168423 4.2112282
+|696> Q 2 6.3168423 -8.4224564 6.3168423
+|697> Q 2 6.3168423 -4.2112282 6.3168423
+|698> Q 2 6.3168423 0.0000000 6.3168423
+|699> Q 2 6.3168423 4.2112282 6.3168423
+|700> Q 2 6.3168423 8.4224564 6.3168423
+|701> Q 2 6.3168423 -6.3168423 8.4224564
+|702> Q 2 6.3168423 -2.1056141 8.4224564
+|703> Q 2 6.3168423 2.1056141 8.4224564
+|704> Q 2 6.3168423 6.3168423 8.4224564
+|705> Q 2 8.4224564 -8.4224564 -8.4224564
+|706> Q 2 8.4224564 -4.2112282 -8.4224564
+|707> Q 2 8.4224564 0.0000000 -8.4224564
+|708> Q 2 8.4224564 4.2112282 -8.4224564
+|709> Q 2 8.4224564 8.4224564 -8.4224564
+|710> Q 2 8.4224564 -6.3168423 -6.3168423
+|711> Q 2 8.4224564 -2.1056141 -6.3168423
+|712> Q 2 8.4224564 2.1056141 -6.3168423
+|713> Q 2 8.4224564 6.3168423 -6.3168423
+|714> Q 2 8.4224564 -8.4224564 -4.2112282
+|715> Q 2 8.4224564 -4.2112282 -4.2112282
+|716> Q 2 8.4224564 0.0000000 -4.2112282
+|717> Q 2 8.4224564 4.2112282 -4.2112282
+|718> Q 2 8.4224564 8.4224564 -4.2112282
+|719> Q 2 8.4224564 -6.3168423 -2.1056141
+|720> Q 2 8.4224564 -2.1056141 -2.1056141
+|721> Q 2 8.4224564 2.1056141 -2.1056141
+|722> Q 2 8.4224564 6.3168423 -2.1056141
+|723> Q 2 8.4224564 -8.4224564 0.0000000
+|724> Q 2 8.4224564 -4.2112282 0.0000000
+|725> Q 2 8.4224564 0.0000000 0.0000000
+|726> Q 2 8.4224564 4.2112282 0.0000000
+|727> Q 2 8.4224564 8.4224564 0.0000000
+|728> Q 2 8.4224564 -6.3168423 2.1056141
+|729> Q 2 8.4224564 -2.1056141 2.1056141
+|730> Q 2 8.4224564 2.1056141 2.1056141
+|731> Q 2 8.4224564 6.3168423 2.1056141
+|732> Q 2 8.4224564 -8.4224564 4.2112282
+|733> Q 2 8.4224564 -4.2112282 4.2112282
+|734> Q 2 8.4224564 0.0000000 4.2112282
+|735> Q 2 8.4224564 4.2112282 4.2112282
+|736> Q 2 8.4224564 8.4224564 4.2112282
+|737> Q 2 8.4224564 -6.3168423 6.3168423
+|738> Q 2 8.4224564 -2.1056141 6.3168423
+|739> Q 2 8.4224564 2.1056141 6.3168423
+|740> Q 2 8.4224564 6.3168423 6.3168423
+|741> Q 2 8.4224564 -8.4224564 8.4224564
+|742> Q 2 8.4224564 -4.2112282 8.4224564
+|743> Q 2 8.4224564 0.0000000 8.4224564
+|744> Q 2 8.4224564 4.2112282 8.4224564
+|745> Q 2 8.4224564 8.4224564 8.4224564
+|746> end
+|747> end
+|748>
+|749> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ Fe 0.000000 0.000000 0.000000
+ O 2.105614 0.000000 0.000000
+ O -2.105614 0.000000 0.000000
+ O 0.000000 2.105614 0.000000
+ O 0.000000 -2.105614 0.000000
+ O 0.000000 0.000000 2.105614
+ O 0.000000 0.000000 -2.105614
+ Mg 2.105614 2.105614 0.000000
+ Mg 2.105614 -2.105614 0.000000
+ Mg -2.105614 2.105614 0.000000
+ Mg -2.105614 -2.105614 0.000000
+ Mg 2.105614 0.000000 2.105614
+ Mg 2.105614 0.000000 -2.105614
+ Mg -2.105614 0.000000 2.105614
+ Mg -2.105614 0.000000 -2.105614
+ Mg> 0.000000 2.105614 2.105614
+ Mg> 0.000000 2.105614 -2.105614
+ Mg> 0.000000 -2.105614 2.105614
+ Mg> 0.000000 -2.105614 -2.105614
+ Mg> 4.211228 0.000000 0.000000
+ Mg> -4.211228 0.000000 0.000000
+ Mg> 0.000000 4.211228 0.000000
+ Mg> 0.000000 -4.211228 0.000000
+ Mg> 0.000000 0.000000 4.211228
+ Mg> 0.000000 0.000000 -4.211228
+ Q -8.422456 -6.316842 -8.422456
+ Q -8.422456 -2.105614 -8.422456
+ Q -8.422456 2.105614 -8.422456
+ Q -8.422456 6.316842 -8.422456
+ Q -8.422456 -8.422456 -6.316842
+ Q -8.422456 -4.211228 -6.316842
+ Q -8.422456 0.000000 -6.316842
+ Q -8.422456 4.211228 -6.316842
+ Q -8.422456 8.422456 -6.316842
+ Q -8.422456 -6.316842 -4.211228
+ Q -8.422456 -2.105614 -4.211228
+ Q -8.422456 2.105614 -4.211228
+ Q -8.422456 6.316842 -4.211228
+ Q -8.422456 -8.422456 -2.105614
+ Q -8.422456 -4.211228 -2.105614
+ Q -8.422456 0.000000 -2.105614
+ Q -8.422456 4.211228 -2.105614
+ Q -8.422456 8.422456 -2.105614
+ Q -8.422456 -6.316842 0.000000
+ Q -8.422456 -2.105614 0.000000
+ Q -8.422456 2.105614 0.000000
+ Q -8.422456 6.316842 0.000000
+ Q -8.422456 -8.422456 2.105614
+ Q -8.422456 -4.211228 2.105614
+ Q -8.422456 0.000000 2.105614
+ Q -8.422456 4.211228 2.105614
+ Q -8.422456 8.422456 2.105614
+ Q -8.422456 -6.316842 4.211228
+ Q -8.422456 -2.105614 4.211228
+ Q -8.422456 2.105614 4.211228
+ Q -8.422456 6.316842 4.211228
+ Q -8.422456 -8.422456 6.316842
+ Q -8.422456 -4.211228 6.316842
+ Q -8.422456 0.000000 6.316842
+ Q -8.422456 4.211228 6.316842
+ Q -8.422456 8.422456 6.316842
+ Q -8.422456 -6.316842 8.422456
+ Q -8.422456 -2.105614 8.422456
+ Q -8.422456 2.105614 8.422456
+ Q -8.422456 6.316842 8.422456
+ Q -6.316842 -8.422456 -8.422456
+ Q -6.316842 -4.211228 -8.422456
+ Q -6.316842 0.000000 -8.422456
+ Q -6.316842 4.211228 -8.422456
+ Q -6.316842 8.422456 -8.422456
+ Q -6.316842 -6.316842 -6.316842
+ Q -6.316842 -2.105614 -6.316842
+ Q -6.316842 2.105614 -6.316842
+ Q -6.316842 6.316842 -6.316842
+ Q -6.316842 -8.422456 -4.211228
+ Q -6.316842 -4.211228 -4.211228
+ Q -6.316842 0.000000 -4.211228
+ Q -6.316842 4.211228 -4.211228
+ Q -6.316842 8.422456 -4.211228
+ Q -6.316842 -6.316842 -2.105614
+ Q -6.316842 -2.105614 -2.105614
+ Q -6.316842 2.105614 -2.105614
+ Q -6.316842 6.316842 -2.105614
+ Q -6.316842 -8.422456 0.000000
+ Q -6.316842 -4.211228 0.000000
+ Q -6.316842 0.000000 0.000000
+ Q -6.316842 4.211228 0.000000
+ Q -6.316842 8.422456 0.000000
+ Q -6.316842 -6.316842 2.105614
+ Q -6.316842 -2.105614 2.105614
+ Q -6.316842 2.105614 2.105614
+ Q -6.316842 6.316842 2.105614
+ Q -6.316842 -8.422456 4.211228
+ Q -6.316842 -4.211228 4.211228
+ Q -6.316842 0.000000 4.211228
+ Q -6.316842 4.211228 4.211228
+ Q -6.316842 8.422456 4.211228
+ Q -6.316842 -6.316842 6.316842
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+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
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+* core charge reduced due to ECP
+> coreless ECP center with (optional) point charge
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
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+ Q 15 3 1 10.941092 125.264 135.000
+ Q 26 15 3 4.211228 54.736 120.000
+ Q 27 26 15 4.211228 180.000 0.000
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+ Q 26 15 3 2.977788 90.000 330.000
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+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
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+ Q 342 337 301 3.979034 90.000 144.736
+ Q 343 338 298 3.979034 90.000 215.264
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 4 groups of distinct atoms
+
+ Group 1 Type Fe : 96s61p15d2f contracted to 6s5p3d1f pattern {19191919191/151515151/771/2}
+ Group 2 Type O : 17s4p1d contracted to 3s2p1d pattern {881/31/1}
+ Group 3 Type Mg : 34s15p1d contracted to 4s3p1d pattern {1111111/771/1}
+ Group 4 Type Q,> : contracted to pattern {}
+
+Atom 0Fe basis set group => 1
+Atom 1O basis set group => 2
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+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
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+Atom 592Q basis set group => 4
+Atom 593Q basis set group => 4
+Atom 594Q basis set group => 4
+Atom 595Q basis set group => 4
+Atom 596Q basis set group => 4
+Atom 597Q basis set group => 4
+Atom 598Q basis set group => 4
+Atom 599Q basis set group => 4
+Atom 600Q basis set group => 4
+Atom 601Q basis set group => 4
+Atom 602Q basis set group => 4
+Atom 603Q basis set group => 4
+Atom 604Q basis set group => 4
+Atom 605Q basis set group => 4
+Atom 606Q basis set group => 4
+Atom 607Q basis set group => 4
+Atom 608Q basis set group => 4
+Atom 609Q basis set group => 4
+Atom 610Q basis set group => 4
+Atom 611Q basis set group => 4
+Atom 612Q basis set group => 4
+Atom 613Q basis set group => 4
+Atom 614Q basis set group => 4
+Atom 615Q basis set group => 4
+Atom 616Q basis set group => 4
+Atom 617Q basis set group => 4
+Atom 618Q basis set group => 4
+Atom 619Q basis set group => 4
+Atom 620Q basis set group => 4
+Atom 621Q basis set group => 4
+Atom 622Q basis set group => 4
+Atom 623Q basis set group => 4
+Atom 624Q basis set group => 4
+Atom 625Q basis set group => 4
+Atom 626Q basis set group => 4
+Atom 627Q basis set group => 4
+Atom 628Q basis set group => 4
+Atom 629Q basis set group => 4
+Atom 630Q basis set group => 4
+Atom 631Q basis set group => 4
+Atom 632Q basis set group => 4
+Atom 633Q basis set group => 4
+Atom 634Q basis set group => 4
+Atom 635Q basis set group => 4
+Atom 636Q basis set group => 4
+Atom 637Q basis set group => 4
+Atom 638Q basis set group => 4
+Atom 639Q basis set group => 4
+Atom 640Q basis set group => 4
+Atom 641Q basis set group => 4
+Atom 642Q basis set group => 4
+Atom 643Q basis set group => 4
+Atom 644Q basis set group => 4
+Atom 645Q basis set group => 4
+Atom 646Q basis set group => 4
+Atom 647Q basis set group => 4
+Atom 648Q basis set group => 4
+Atom 649Q basis set group => 4
+Atom 650Q basis set group => 4
+Atom 651Q basis set group => 4
+Atom 652Q basis set group => 4
+Atom 653Q basis set group => 4
+Atom 654Q basis set group => 4
+Atom 655Q basis set group => 4
+Atom 656Q basis set group => 4
+Atom 657Q basis set group => 4
+Atom 658Q basis set group => 4
+Atom 659Q basis set group => 4
+Atom 660Q basis set group => 4
+Atom 661Q basis set group => 4
+Atom 662Q basis set group => 4
+Atom 663Q basis set group => 4
+Atom 664Q basis set group => 4
+Atom 665Q basis set group => 4
+Atom 666Q basis set group => 4
+Atom 667Q basis set group => 4
+Atom 668Q basis set group => 4
+Atom 669Q basis set group => 4
+Atom 670Q basis set group => 4
+Atom 671Q basis set group => 4
+Atom 672Q basis set group => 4
+Atom 673Q basis set group => 4
+Atom 674Q basis set group => 4
+Atom 675Q basis set group => 4
+Atom 676Q basis set group => 4
+Atom 677Q basis set group => 4
+Atom 678Q basis set group => 4
+Atom 679Q basis set group => 4
+Atom 680Q basis set group => 4
+Atom 681Q basis set group => 4
+Atom 682Q basis set group => 4
+Atom 683Q basis set group => 4
+Atom 684Q basis set group => 4
+Atom 685Q basis set group => 4
+Atom 686Q basis set group => 4
+Atom 687Q basis set group => 4
+Atom 688Q basis set group => 4
+Atom 689Q basis set group => 4
+Atom 690Q basis set group => 4
+Atom 691Q basis set group => 4
+Atom 692Q basis set group => 4
+Atom 693Q basis set group => 4
+Atom 694Q basis set group => 4
+Atom 695Q basis set group => 4
+Atom 696Q basis set group => 4
+Atom 697Q basis set group => 4
+Atom 698Q basis set group => 4
+Atom 699Q basis set group => 4
+Atom 700Q basis set group => 4
+Atom 701Q basis set group => 4
+Atom 702Q basis set group => 4
+Atom 703Q basis set group => 4
+Atom 704Q basis set group => 4
+Atom 705Q basis set group => 4
+Atom 706Q basis set group => 4
+Atom 707Q basis set group => 4
+Atom 708Q basis set group => 4
+Atom 709Q basis set group => 4
+Atom 710Q basis set group => 4
+Atom 711Q basis set group => 4
+Atom 712Q basis set group => 4
+Atom 713Q basis set group => 4
+Atom 714Q basis set group => 4
+Atom 715Q basis set group => 4
+Atom 716Q basis set group => 4
+Atom 717Q basis set group => 4
+Atom 718Q basis set group => 4
+Atom 719Q basis set group => 4
+Atom 720Q basis set group => 4
+Atom 721Q basis set group => 4
+Atom 722Q basis set group => 4
+Atom 723Q basis set group => 4
+Atom 724Q basis set group => 4
+Atom 725Q basis set group => 4
+Atom 726Q basis set group => 4
+Atom 727Q basis set group => 4
+Atom 728Q basis set group => 4
+
+-------------------------
+ECP PARAMETER INFORMATION
+-------------------------
+
+ Group 1, Type Mg ECP LANL(10) (replacing 10 core electrons, lmax=2)
+
+Atom 15Mg> ECP group => 1
+Atom 16Mg> ECP group => 1
+Atom 17Mg> ECP group => 1
+Atom 18Mg> ECP group => 1
+Atom 19Mg> ECP group => 1
+Atom 20Mg> ECP group => 1
+Atom 21Mg> ECP group => 1
+Atom 22Mg> ECP group => 1
+Atom 23Mg> ECP group => 1
+Atom 24Mg> ECP group => 1
+
+
+
+
+ ************************************************************
+ * Program running with 8 parallel MPI-processes *
+ * working on a common directory *
+ ************************************************************
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 706
+ # of primitive gaussian functions ... 1244
+ # of contracted shell ... 115
+ # of contracted basis functions ... 271
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 19
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals
+ ECP integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.015 sec)
+
+ ************************************************************
+ * Shut down parallel processing *
+ ************************************************************
+
+
+ ************************************************************
+ * Program running with 8 parallel MPI-processes *
+ * working on a common directory *
+ ************************************************************
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... UHF
+ Total Charge Charge .... 6
+ Multiplicity Mult .... 5
+ Number of Electrons NEL .... 164
+ Basis Dimension Dim .... 271
+ Nuclear Repulsion ENuc .... 1477.3684307997 Eh
+
+Convergence Acceleration:
+ DIIS CNVDIIS .... off
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... off
+ Level Shifting CNVShift .... off
+ Zerner damping CNVZerner .... off
+ Static damping CNVDamp .... off
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny DirectResetFreq .... 20
+ Integral Threshold Thresh .... 2.500e-11 Eh
+ Primitive CutOff TCut .... 2.500e-12 Eh
+
+Convergence Tolerance:
+ Convergence Check Mode ConvCheckMode .... All-Criteria
+ Energy Change TolE .... 1.000e-08 Eh
+ Max Density Change TolMaxP .... 1.000e-07
+ RMS Density Change TolRMSP .... 5.000e-09
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.634e-04
+Time for diagonalization ... 0.044 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.035 sec
+Total time needed ... 0.079 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 594860 ( 0.1 sec)
+# of grid points (after weights+screening) ... 447628 ( 264.4 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.1 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 1.4 sec
+
+Total number of grid points ... 447628
+Total number of batches ... 7463
+Average number of points per batch ... 59
+Average number of grid points per atom ... 614
+Average number of shells per batch ... 41.21 (35.83%)
+Average number of basis functions per batch ... 95.01 (35.06%)
+Average number of large shells per batch ... 29.20 (70.86%)
+Average number of large basis fcns per batch ... 70.59 (74.30%)
+Maximum spatial batch extension ... 14.95, 14.95, 14.95 au
+Average spatial batch extension ... 0.30, 0.26, 0.26 au
+
+Time for grid setup = 266.137 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.5 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.7 sec)
+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 ( 267.6 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm
+ *** Starting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ ****Turning on KDIIS(Cayley)****
+ 0 -3918.1333969718 0.000000000000 0.19052844 0.00135953 0.2792604 0.153478191
+ 1 -3918.6513173454 -0.517920373656 0.96518739 0.00377842 0.2586443 0.124434282
+ 2 -3919.0518846477 -0.400567302297 1.48918413 0.00539118 0.2217985 0.097932781
+ 3 -3919.4844775913 -0.432592943545 0.83869351 0.00498022 0.1499875 0.061328740
+ 4 -3919.7563597061 -0.271882114817 0.05967265 0.00054146 0.0649551 0.014336312
+ 5 -3919.7762850919 -0.019925385813 0.06254307 0.00100031 0.0212499 0.007485853
+ 6 -3919.7833769970 -0.007091905087 0.04872283 0.00071687 0.0090942 0.004590029
+ 7 -3919.7860626449 -0.002685647925 0.03615440 0.00028124 0.0065753 0.002553679
+ 8 -3919.7863474449 -0.000284799982 0.00920657 0.00007478 0.0022320 0.000875061
+ 9 -3919.7863857486 -0.000038303760 0.00303804 0.00002127 0.0004070 0.000166891
+ 10 -3919.7863892728 -0.000003524126 0.00049750 0.00000506 0.0001379 0.000057462
+ 11 -3919.7863897632 -0.000000490460 0.00037206 0.00000240 0.0000619 0.000036434
+ 12 -3919.7863899315 -0.000000168315 0.00019580 0.00000179 0.0000302 0.000018523
+ 13 -3919.7863899829 -0.000000051394 0.00014197 0.00000124 0.0000232 0.000011639
+ 14 -3919.7863900195 -0.000000036539 0.00007859 0.00000064 0.0000137 0.000005609
+ 15 -3919.7863899878 0.000000031706 0.00002667 0.00000023 0.0000065 0.000002932
+ 16 -3919.7863900113 -0.000000023529 0.00001103 0.00000008 0.0000025 0.000001081
+ 17 -3919.7863900344 -0.000000023108 0.00000324 0.00000003 0.0000014 0.000000554
+ 18 -3919.7863900160 0.000000018356 0.00001064 0.00000005 0.0000009 0.000000357
+ 19 -3919.7863900455 -0.000000029490 0.00001703 0.00000008 0.0000005 0.000000212
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ 20 -3919.7863900226 0.000000022923 0.00000376 0.00000002 0.0000003 0.000000202
+ 21 -3919.7863900412 -0.000000018625 0.00000418 0.00000002 0.0000004 0.000000248
+ 22 -3919.7863900678 -0.000000026512 0.00000562 0.00000003 0.0000006 0.000000287
+ 23 -3919.7863900852 -0.000000017473 0.00001280 0.00000007 0.0000005 0.000000273
+ 24 -3919.7863901022 -0.000000017020 0.00000827 0.00000005 0.0000006 0.000000314
+ ***Energy convergence achieved***
+ 25 -3919.7863901037 -0.000000001439 0.00002443 0.00000014 0.0000005 0.000000315
+ 26 -3919.7863900863 0.000000017412 0.00004085 0.00000017 0.0000003 0.000000177
+ 27 -3919.7863900620 0.000000024243 0.00002427 0.00000011 0.0000002 0.000000116
+ 28 -3919.7863900314 0.000000030591 0.00002584 0.00000011 0.0000002 0.000000090
+ 29 -3919.7863899909 0.000000040499 0.00002888 0.00000013 0.0000001 0.000000083
+ 30 -3919.7863899490 0.000000041948 0.00005669 0.00000025 0.0000001 0.000000056
+ 31 -3919.7863899017 0.000000047243 0.00003024 0.00000013 0.0000001 0.000000070
+ 32 -3919.7863899481 -0.000000046315 0.00001355 0.00000006 0.0000001 0.000000039
+ ***Energy convergence achieved***
+ 33 -3919.7863899516 -0.000000003580 0.00000621 0.00000003 0.0000001 0.000000076
+ 34 -3919.7863899333 0.000000018348 0.00000678 0.00000003 0.0000002 0.000000142
+ ***Energy convergence achieved***
+ 35 -3919.7863899381 -0.000000004768 0.00000236 0.00000001 0.0000002 0.000000101
+ 36 -3919.7863899662 -0.000000028184 0.00000988 0.00000004 0.0000001 0.000000059
+ ***Energy convergence achieved***
+ 37 -3919.7863899690 -0.000000002731 0.00000263 0.00000001 0.0000001 0.000000036
+ 38 -3919.7863899366 0.000000032347 0.00000446 0.00000002 0.0000001 0.000000061
+ 39 -3919.7863899530 -0.000000016353 0.00000097 0.00000001 0.0000001 0.000000036
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ 40 -3919.7863900226 -0.000000069634 0.00001287 0.00000005 0.0000008 0.000000426
+ ***Energy convergence achieved***
+ 41 -3919.7863900218 0.000000000819 0.00000685 0.00000004 0.0000009 0.000000464
+ 42 -3919.7863900207 0.000000001099 0.00004548 0.00000021 0.0000008 0.000000448
+ 43 -3919.7863899887 0.000000031980 0.00027315 0.00000121 0.0000010 0.000000568
+ 44 -3919.7863898881 0.000000100663 0.00047909 0.00000211 0.0000027 0.000001573
+ 45 -3919.7863899741 -0.000000086091 0.00004008 0.00000018 0.0000003 0.000000154
+ 46 -3919.7863899448 0.000000029377 0.00000773 0.00000003 0.0000001 0.000000078
+ ***Energy convergence achieved***
+ 47 -3919.7863899544 -0.000000009597 0.00000528 0.00000003 0.0000002 0.000000127
+ 48 -3919.7863899833 -0.000000028922 0.00000419 0.00000002 0.0000003 0.000000181
+ 49 -3919.7863899975 -0.000000014177 0.00000644 0.00000003 0.0000005 0.000000253
+ 50 -3919.7863900903 -0.000000092818 0.00001336 0.00000006 0.0000005 0.000000229
+ ***Energy convergence achieved***
+ 51 -3919.7863900870 0.000000003291 0.00000898 0.00000004 0.0000004 0.000000217
+ 52 -3919.7863900917 -0.000000004716 0.00000248 0.00000004 0.0000003 0.000000182
+ 53 -3919.7863900417 0.000000050041 0.00003903 0.00000018 0.0000003 0.000000181
+ 54 -3919.7863900628 -0.000000021088 0.00001483 0.00000007 0.0000004 0.000000266
+ 55 -3919.7863900834 -0.000000020596 0.00002219 0.00000010 0.0000005 0.000000250
+ 56 -3919.7863900134 0.000000069905 0.00008229 0.00000037 0.0000004 0.000000248
+ 57 -3919.7863899708 0.000000042618 0.00000719 0.00000004 0.0000001 0.000000042
+ 58 -3919.7863899901 -0.000000019301 0.00001322 0.00000006 0.0000001 0.000000042
+ ***Energy convergence achieved***
+ 59 -3919.7863899975 -0.000000007373 0.00000585 0.00000003 0.0000001 0.000000077
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ 60 -3919.7863900226 -0.000000025114 0.00000287 0.00000001 0.0000002 0.000000131
+ ***Energy convergence achieved***
+ 61 -3919.7863900144 0.000000008182 0.00000408 0.00000002 0.0000003 0.000000157
+ 62 -3919.7863899873 0.000000027182 0.00000613 0.00000004 0.0000003 0.000000174
+ 63 -3919.7863899394 0.000000047808 0.00002372 0.00000012 0.0000003 0.000000182
+ 64 -3919.7863899511 -0.000000011637 0.00000340 0.00000002 0.0000005 0.000000227
+ ***Energy convergence achieved***
+ 65 -3919.7863899495 0.000000001628 0.00001906 0.00000012 0.0000004 0.000000194
+ 66 -3919.7863899434 0.000000006105 0.00000410 0.00000004 0.0000003 0.000000135
+ 67 -3919.7863899026 0.000000040703 0.00001771 0.00000008 0.0000003 0.000000130
+ 68 -3919.7863899182 -0.000000015564 0.00000476 0.00000002 0.0000002 0.000000146
+ 69 -3919.7863898506 0.000000067631 0.00001585 0.00000010 0.0000003 0.000000153
+ 70 -3919.7863898719 -0.000000021309 0.00001641 0.00000007 0.0000003 0.000000124
+ ***Energy convergence achieved***
+ 71 -3919.7863898813 -0.000000009373 0.00003598 0.00000017 0.0000004 0.000000150
+ 72 -3919.7863898476 0.000000033658 0.00012373 0.00000054 0.0000005 0.000000222
+ 73 -3919.7863899304 -0.000000082794 0.00001115 0.00000004 0.0000003 0.000000167
+ 74 -3919.7863900286 -0.000000098156 0.00003121 0.00000012 0.0000003 0.000000141
+ 75 -3919.7863899955 0.000000033063 0.00002617 0.00000011 0.0000003 0.000000141
+ 76 -3919.7863899626 0.000000032901 0.00004668 0.00000020 0.0000002 0.000000133
+ 77 -3919.7863899211 0.000000041464 0.00002651 0.00000012 0.0000001 0.000000063
+ 78 -3919.7863898765 0.000000044625 0.00002867 0.00000012 0.0000001 0.000000046
+ 79 -3919.7863898324 0.000000044103 0.00001325 0.00000006 0.0000001 0.000000030
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ 80 -3919.7863900226 -0.000000190224 0.00000475 0.00000002 0.0000003 0.000000192
+ 81 -3919.7863899965 0.000000026102 0.00000769 0.00000003 0.0000003 0.000000214
+ 82 -3919.7863899592 0.000000037284 0.00001887 0.00000008 0.0000004 0.000000226
+ 83 -3919.7863899695 -0.000000010245 0.00005249 0.00000022 0.0000004 0.000000223
+ 84 -3919.7863900093 -0.000000039815 0.00000198 0.00000002 0.0000004 0.000000255
+ 85 -3919.7863900493 -0.000000040004 0.00005587 0.00000025 0.0000003 0.000000243
+ 86 -3919.7863899966 0.000000052734 0.00001215 0.00000006 0.0000004 0.000000188
+ 87 -3919.7863899839 0.000000012695 0.00005472 0.00000024 0.0000004 0.000000182
+ 88 -3919.7863900175 -0.000000033649 0.00002200 0.00000010 0.0000003 0.000000107
+ 89 -3919.7863900394 -0.000000021899 0.00006177 0.00000027 0.0000002 0.000000105
+ 90 -3919.7863900882 -0.000000048794 0.00000177 0.00000001 0.0000000 0.000000022
+ 91 -3919.7863900661 0.000000022115 0.00000763 0.00000003 0.0000000 0.000000016
+ ***Energy convergence achieved***
+ 92 -3919.7863900749 -0.000000008757 0.00000536 0.00000002 0.0000002 0.000000077
+ 93 -3919.7863900901 -0.000000015272 0.00000526 0.00000002 0.0000003 0.000000138
+ 94 -3919.7863900779 0.000000012271 0.00000485 0.00000002 0.0000001 0.000000071
+ ***RMSP convergence achieved***
+ 95 -3919.7863900628 0.000000015075 0.00000035 0.00000000 0.0000001 0.000000039
+ 96 -3919.7863900381 0.000000024681 0.00000308 0.00000002 0.0000001 0.000000043
+ ***Energy convergence achieved***
+ 97 -3919.7863900400 -0.000000001908 0.00000487 0.00000003 0.0000001 0.000000039
+ 98 -3919.7863900807 -0.000000040653 0.00000123 0.00000002 0.0000001 0.000000025
+ 99 -3919.7863900533 0.000000027348 0.00000131 0.00000001 0.0000001 0.000000027
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+100 -3919.7863900226 0.000000030693 0.00000797 0.00000004 0.0000006 0.000000339
+101 -3919.7863900403 -0.000000017685 0.00000610 0.00000003 0.0000007 0.000000378
+102 -3919.7863900921 -0.000000051782 0.00000828 0.00000008 0.0000007 0.000000387
+103 -3919.7863901071 -0.000000015037 0.00003863 0.00000026 0.0000007 0.000000423
+ ***Energy convergence achieved***
+104 -3919.7863901167 -0.000000009536 0.00004343 0.00000020 0.0000011 0.000000723
+105 -3919.7863901465 -0.000000029864 0.00033181 0.00000148 0.0000013 0.000000851
+106 -3919.7863900691 0.000000077413 0.00014497 0.00000063 0.0000009 0.000000498
+107 -3919.7863901598 -0.000000090642 0.00001622 0.00000007 0.0000002 0.000000113
+ ***Energy convergence achieved***
+108 -3919.7863901655 -0.000000005731 0.00002075 0.00000009 0.0000002 0.000000125
+109 -3919.7863901785 -0.000000012966 0.00001757 0.00000008 0.0000002 0.000000136
+ ***Energy convergence achieved***
+110 -3919.7863901856 -0.000000007198 0.00000717 0.00000003 0.0000003 0.000000158
+111 -3919.7863902037 -0.000000018006 0.00007405 0.00000033 0.0000002 0.000000130
+112 -3919.7863901628 0.000000040866 0.00024199 0.00000106 0.0000005 0.000000303
+113 -3919.7863902887 -0.000000125864 0.00009853 0.00000043 0.0000009 0.000000466
+114 -3919.7863902297 0.000000058976 0.00000867 0.00000004 0.0000004 0.000000205
+ ***Energy convergence achieved***
+115 -3919.7863902392 -0.000000009483 0.00008883 0.00000039 0.0000005 0.000000256
+116 -3919.7863901851 0.000000054038 0.00000433 0.00000002 0.0000000 0.000000026
+117 -3919.7863902156 -0.000000030474 0.00000787 0.00000003 0.0000001 0.000000070
+118 -3919.7863902294 -0.000000013757 0.00000308 0.00000001 0.0000002 0.000000121
+ ***RMSP convergence achieved***
+119 -3919.7863902413 -0.000000011905 0.00000046 0.00000000 0.0000004 0.000000205
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+120 -3919.7863900226 0.000000218636 0.00000280 0.00000001 0.0000002 0.000000129
+121 -3919.7863900008 0.000000021852 0.00000177 0.00000001 0.0000004 0.000000192
+122 -3919.7863899547 0.000000046032 0.00000315 0.00000002 0.0000004 0.000000208
+123 -3919.7863899267 0.000000028056 0.00000597 0.00000006 0.0000004 0.000000221
+124 -3919.7863899139 0.000000012793 0.00000557 0.00000002 0.0000004 0.000000256
+ *** KDIIS BlockDiag ( 0.044 sec) ***
+
+ *****************************************************
+ * ERROR *
+ * SCF NOT CONVERGED AFTER 125 CYCLES *
+ *****************************************************
+
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... 1.2793e-08 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 5.5732e-06 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 2.3992e-08 Tolerance : 5.0000e-09
+
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+
+ --------------------------------------------------------------------
+ WARNING
+ The wavefunction IS NOT YET CONVERGED! It shows however signs of
+ convergence. Therefore the wavefunction will be stored and can be
+ used as input for another calculation. DO NOT USE THIS WAVEFUNCTION
+ FOR ANYHTING ELSE. It is NOT RELIABLE
+ --------------------------------------------------------------------
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 1 hours 54 min 2 sec
+
+Total time .... 6842.119 sec
+Sum of individual times .... 7373.782 sec (107.8%)
+
+Fock matrix formation .... 6835.009 sec ( 99.9%)
+Diagonalization .... 4.864 sec ( 0.1%)
+Density matrix formation .... 0.209 sec ( 0.0%)
+Population analysis .... 0.000 sec ( 0.0%)
+Initial guess .... 267.563 sec ( 3.9%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.000 sec ( 0.0%)
+ ************************************************************
+ * Shut down parallel processing *
+ ************************************************************
+
+
+ ************************************************************
+ * Program running with 8 parallel MPI-processes *
+ * working on a common directory *
+ ************************************************************
+-------------------------------------------------------------------------------
+ ORCA-MATRIX DRIVEN CI
+-------------------------------------------------------------------------------
+
+--------------------------------
+AUTOMATIC CHOICE OF INCORE LEVEL
+--------------------------------
+
+Memory available ... 7000.00 MB
+Memory needed for S+T ... 348.16 MB
+Memory needed for J+K ... 697.57 MB
+Memory needed for DIIS ... 4874.30 MB
+Memory needed for 3-ext ... 1446.81 MB
+Memory needed for 4-ext ... 4689.68 MB
+Memory needed for triples ... 249.45 MB
+ -> Final InCoreLevel ... 3
+ -> check shows that triples correction can be computed
+
+
+Wavefunction type
+-----------------
+Correlation treatment ... CCSD
+Single excitations ... ON
+Orbital optimization ... OFF
+Calculation of Z vector ... OFF
+Calculation of Brueckner orbitals ... OFF
+Perturbative triple excitations ... ON
+Calculation of F12 correction ... OFF
+Frozen core treatment ... chemical core (110 el)
+Reference Wavefunction ... UHF
+ Alpha-MOs occ : 55 ... 83 ( 29 MO's/ 29 electrons)
+ Beta-MOs occ : 55 ... 79 ( 25 MO's/ 25 electrons)
+ Alpha-MOs virt : 84 ... 270 (187 MO's )
+ Beta-MOs virt : 80 ... 270 (191 MO's )
+Number of AO's ... 271
+Number of electrons ... 164
+Number of correlated electrons ... 54
+
+Algorithmic settings
+--------------------
+Integral transformation ... AO direct full transformation
+K(C) Formation ... FULL-MO TRAFO
+Maximum number of iterations ... 50
+Convergence tolerance (max. residuum) ... 1.000e-05
+Level shift for amplitude update ... 2.000e-01
+Maximum number of DIIS vectors ... 7
+DIIS turned on at iteration ... 0
+Damping before turning on DIIS ... 0.500
+Damping after turning on DIIS ... 0.000
+Pair specific amplitude update ... OFF
+Natural orbital iterations ... OFF
+Perturbative natural orbital generation ... OFF
+Printlevel ... 2
+
+Memory handling:
+----------------
+Maximum memory for working arrays ... 7000 MB
+Data storage in matrix containers ... UNCOMPRESSED
+Data type for integral storage ... DOUBLE
+In-Core Storage of quantities:
+ Amplitudes+Sigma Vector ... YES
+ J+K operators ... YES
+ DIIS vectors ... YES
+ 3-external integrals ... NO
+ 4-external integrals ... NO
+
+
+Initializing the integral package ... done
+Warning: Triples are to be computed - forcing virtual orbital re-canonicalization
+Time needed for Fock operator ... 104.898 sec
+Reference energy ... -3919.786390024
+Warning: for UHF the TrafoType has to be JK
+Warning: for UHF the K(C)-option cannot be MO but must be AOX
+
+-------------------------------
+PARTIAL EXCHANGE TRANSFORMATION
+-------------------------------
+
+Transformation type ... two-operators
+Generation of integrals (i,mue|j,nue) ... ON
+Generation of integrals (mue,kappa|nue,tau)... ON
+Generation of integrals (i,mue|a,nue) ... ON
+Dimension of the basis ... 271
+Number of internal alpha-MOs ... 29 ( 55- 83)
+Number of internal beta-MOs ... 25 ( 55- 79)
+Number of external alpha-MOs ... 187 ( 84- 270)
+Number of external beta-MOs ... 191 ( 80- 270)
+Pair cutoff ... 1.000e-11 Eh
+Number of AO pairs in the trafo ... 36856
+Total Number of distinct AO pairs ... 36856
+Memory devoted for trafo ... 7000.0 MB
+Max. Number of MO pairs treated together ... 12493
+Number Format for Storage ... Double (8 Byte)
+Integral package used ... LIBINT
+
+Starting integral evaluation:
+ ... done with AO integral generation
+Closing buffer AOK[aa] ( 0.02 GB; CompressionRatio= 1.54)
+Closing buffer AOK[bb] ( 0.01 GB; CompressionRatio= 1.49)
+Closing buffer AOK[ab] ( 0.02 GB; CompressionRatio= 1.51)
+Closing buffer AOK[ba] ( 0.02 GB; CompressionRatio= 1.52)
+Collecting buffer AOK
+Closing buffer IAAO1[aa] ( 0.11 GB; CompressionRatio= 1.74)
+Closing buffer IAAO1[bb] ( 0.10 GB; CompressionRatio= 1.71)
+Closing buffer IAAO1[ab] ( 0.11 GB; CompressionRatio= 1.73)
+Closing buffer IAAO1[ba] ( 0.10 GB; CompressionRatio= 1.71)
+Closing buffer IAAO2[aa] ( 0.11 GB; CompressionRatio= 1.72)
+Closing buffer IAAO2[bb] ( 0.10 GB; CompressionRatio= 1.70)
+Closing buffer IAAO2[ab] ( 0.11 GB; CompressionRatio= 1.72)
+Closing buffer IAAO2[ba] ( 0.10 GB; CompressionRatio= 1.70)
+Collecting buffer IAAO
+Closing buffer PRQS ( 1.25 GB; CompressionRatio= 2.09)
+Collecting buffer PRQS
+Number of alpha/alpha MO pairs in trafo ... 435
+Number of beta /beta MO pairs in trafo ... 325
+Number of alpha/ beta MO pairs in trafo ... 725
+------------------------
+SORTING OF (i,mue|j,nue)
+------------------------
+
+SORTING OF ALPHA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer KAO[aa] ( 0.03 GB; CompressionRatio= 1.00)
+Collecting buffer KAO
+SORTING OF BETA /BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer KAO[bb] ( 0.02 GB; CompressionRatio= 1.00)
+Collecting buffer KAO
+SORTING OF ALPHA/BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer KAO[ab] ( 0.05 GB; CompressionRatio= 0.999979575859)
+Collecting buffer KAO[ab]
+------------------------
+SORTING OF (i,mue|a,nue)
+------------------------
+
+Number of alpha/alpha (i,a) pairs in trafo ... 5423
+Number of beta /beta (i,a) pairs in trafo ... 4775
+Number of alpha/ beta (i,a) pairs in trafo ... 5539
+Number of beta /alpha (i,a) pairs in trafo ... 4675
+Setting up the alpha/alpha list ... done
+Setting up the beta /beta list ... done
+Setting up the alpha/beta list ... done
+Setting up the beta /alpha list ... done
+ ... Now sorting (i,mue|a,nue)integrals
+ ... Integrals (i,b|a,c) will be made on the fly
+SORTING OF ALPHA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer IPAQ[aa] 0.18 GB; CompressionRatio= 1.00)
+SORTING OF BETA /BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer IPAQ[bb]( 0.16 GB; CompressionRatio= 1.00)
+SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=693)
+IBATCH = 1 of 1
+Closing buffer IPAQ[ab]( 0.18 GB; CompressionRatio= 1.00)
+SORTING OF BETA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer IPAQ[ba]( 0.16 GB; CompressionRatio= 1.00)
+N(AO-Batches) Done ... 10431855
+N(AO-Batches) Skipped ... 489465
+N(IJ)-pairs Skipped ... 0
+TOTAL TIME for half transformation ... 381.382 sec
+AO-integral generation ... 285.250 sec
+Half transformation ... 20.905 sec
+K-integral sorting ... 49.310 sec
+
+------------------------------
+PARTIAL COULOMB TRANSFORMATION
+------------------------------
+
+Transformation type ... two-operators
+Dimension of the basis ... 271
+Number of internal alpha-MOs ... 29 (55-83)
+Number of internal beta-MOs ... 25 (55-79)
+Pair cutoff ... 1.000e-11 Eh
+Number of AO pairs included in the trafo ... 36552
+Total Number of distinct AO pairs ... 36856
+Memory devoted for trafo ... 7000.0 MB
+Max. Number of MO pairs treated together ... 24894
+Max. Number of MOs treated per batch ... 91
+Number Format for Storage ... Double (8 Byte)
+AO-integral source ... DIRECT
+Integral package used ... LIBINT
+
+Starting integral evaluation:
+<ss|**>: 7917044 b 2539396 skpd 34.959 s ( 0.004 ms/b)
+<sp|**>: 12360292 b 2755220 skpd 56.617 s ( 0.005 ms/b)
+<sd|**>: 4944816 b 1276104 skpd 17.538 s ( 0.004 ms/b)
+<sf|**>: 305766 b 64842 skpd 3.176 s ( 0.010 ms/b)
+<pp|**>: 4945936 b 732308 skpd 37.989 s ( 0.008 ms/b)
+<pd|**>: 3967160 b 605878 skpd 26.540 s ( 0.007 ms/b)
+<pf|**>: 242576 b 28762 skpd 4.777 s ( 0.020 ms/b)
+<dd|**>: 866526 b 126174 skpd 10.727 s ( 0.012 ms/b)
+<df|**>: 102744 b 9762 skpd 2.669 s ( 0.026 ms/b)
+<ff|**>: 6288 b 330 skpd 1.090 s ( 0.173 ms/b)
+Closing buffer AOJ[aa] ( 0.01 GB; CompressionRatio= 2.96)
+Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.00)
+Collecting buffer AOJ
+ ... done with AO integral generation
+Number of Alpha-MO pairs included ... 435
+Number of Beta-MO pairs included ... 325
+ ... Now sorting integrals
+SORTING ALPHA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer JAO[aa] ( 0.02 GB; CompressionRatio= 1.99)
+SORTING BETA/BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer JAO[bb] ( 0.01 GB; CompressionRatio= 1.99)
+Collecting buffer JAO
+TOTAL TIME for half transformation ... 218.943 sec
+AO-integral generation ... 191.020 sec
+Half transformation ... 5.072 sec
+J-integral sorting ... 22.687 sec
+
+--------------------------
+SECOND HALF TRANSFORMATION
+--------------------------
+
+Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 1.732 sec)
+Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 8.397 sec)
+
+
+-----------------------
+SPIN UNRESTRICTED GUESS
+-----------------------
+
+Spin-components of the MP2 energy:
+EMP2(aa)= -0.240133892
+EMP2(bb)= -0.176204425
+EMP2(ab)= -0.957408500
+
+Initial guess performed in 0.608 sec
+E(0) ... -3919.786390024
+E(MP2) ... -1.373746816
+Initial E(tot) ... -3921.160136840
+<T|T> ... 0.313249130
+Number of pairs included ... 1431
+
+------------------------------------------------
+ UHF COUPLED CLUSTER ITERATIONS
+------------------------------------------------
+
+Number of amplitudes to be optimized ... 25894825
+
+Iter E(tot) E(Corr) Delta-E Residual Time <S|S>**1/2
+ 0 -3921.160136840 -1.373746816 -0.000000000 0.025126147 433.58 0.000000478
+ *** Turning on DIIS ***
+ 1 -3921.140844079 -1.354454056 0.019292761 0.006937161 467.68 0.070845917
+ 2 -3921.167006445 -1.380616421 -0.026162365 0.007802591 448.07 0.085273413
+ 3 -3921.175136523 -1.388746500 -0.008130079 0.003111564 451.49 0.103093944
+ 4 -3921.177143647 -1.390753624 -0.002007124 0.002223858 449.04 0.108387033
+ 5 -3921.177984972 -1.391594948 -0.000841325 0.000793372 454.66 0.112268463
+ 6 -3921.178164035 -1.391774012 -0.000179064 0.000253988 457.21 0.113809364
+ 7 -3921.178190439 -1.391800415 -0.000026403 0.000112852 452.01 0.114160780
+ 8 -3921.178194415 -1.391804391 -0.000003976 0.000063436 454.70 0.114185145
+ 9 -3921.178187792 -1.391797768 0.000006623 0.000025231 450.43 0.114194480
+ 10 -3921.178192720 -1.391802696 -0.000004928 0.000011571 450.80 0.114201113
+ 11 -3921.178189422 -1.391799398 0.000003298 0.000004870 452.32 0.114191433
+ --- The Coupled-Cluster iterations have converged ---
+
+----------------------
+COUPLED CLUSTER ENERGY
+----------------------
+
+E(0) ... -3919.786390024
+E(CORR) ... -1.391799398
+E(TOT) ... -3921.178189422
+Singles norm <S|S>**1/2 ... 0.114191433( 0.054715018, 0.059476416)
+T1 diagnostic ... 0.015539486
+
+------------------
+LARGEST AMPLITUDES
+------------------
+ 70b->120b -1b-> -1b 0.050999
+ 72b->127b -1b-> -1b 0.040986
+ 63b->114b -1b-> -1b 0.031899
+ 64b->113b -1b-> -1b 0.031899
+ 79b-> 97b -1b-> -1b 0.030639
+ 72b->134b -1b-> -1b 0.027209
+ 66a->117a -1a-> -1a 0.022730
+ 70b->126b -1b-> -1b 0.022570
+ 63a->123a -1a-> -1a 0.018871
+ 64a->122a -1a-> -1a 0.018871
+ 61b->140b -1b-> -1b 0.018369
+ 61b->115b -1b-> -1b 0.016926
+ 66a->137a -1a-> -1a 0.016872
+ 68a->120a -1a-> -1a 0.016279
+ 69a->121a -1a-> -1a 0.016279
+ 67a->133a -1a-> -1a 0.015840
+
+----------------------
+UHF TRIPLES CORRECTION (Algorithm 1)
+----------------------
+
+Multiplier for the singles contribution ... 1.000000000
+
+SPIN-CASE Alpha-Alpha-Alpha:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+SPIN-CASE Beta-Beta-Beta:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+SPIN-CASE Alpha-Alpha-Beta:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+SPIN-CASE Beta-Beta-Alpha:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+Triples Correction (T) ... -0.029567414
+ alpha-alpha-alpha ... -0.001259904 ( 4.3%)
+ alpha-alpha-beta ... -0.014332487 ( 48.5%)
+ alpha-beta -beta ... -0.013094449 ( 44.3%)
+ beta -beta -beta ... -0.000880574 ( 3.0%)
+Final correlation energy ... -1.421366812
+E(CCSD) ... -3921.178189422
+E(CCSD(T)) ... -3921.207756836
+
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ ! Warning: Densities are linearized densities !
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+NORM = 1.412023336 sqrt= 1.188285881
+W(HF) = 0.708203593
+------------------------------------------------------------------------------
+ ORCA POPULATION ANALYSIS
+------------------------------------------------------------------------------
+Input electron density ... orca.mdcip.tmp
+Input spin density ... orca.mdcir.tmp
+BaseName (.gbw .S,...) ... orca
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+------------------------------------------
+MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES
+------------------------------------------
+ 0 Fe: 1.370531 3.794633
+ 1 O : -1.114443 0.037947
+ 2 O : -1.114443 0.037947
+ 3 O : -1.294753 0.030765
+ 4 O : -1.294753 0.030765
+ 5 O : -1.294753 0.030765
+ 6 O : -1.294753 0.030765
+ 7 Mg: 1.504671 0.000802
+ 8 Mg: 1.504671 0.000802
+ 9 Mg: 1.504670 0.000802
+ 10 Mg: 1.504670 0.000802
+ 11 Mg: 1.504670 0.000802
+ 12 Mg: 1.504670 0.000802
+ 13 Mg: 1.504671 0.000802
+ 14 Mg: 1.504671 0.000802
+ 15 Q : 2.000000 0.000000
+ 16 Q : 2.000000 0.000000
+ 17 Q : 2.000000 0.000000
+ 18 Q : 2.000000 0.000000
+ 19 Q : 2.000000 0.000000
+ 20 Q : 2.000000 0.000000
+ 21 Q : 2.000000 0.000000
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+Sum of atomic spin densities: 4.0000000
+
+---------------------------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
+---------------------------------------------------
+CHARGE
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+ pz : 4.068744 p : 12.207842
+ px : 4.070353
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+ f-3 : 0.002654
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+ dz2 : 0.033416 d : 0.105750
+ dxz : 0.028986
+ dyz : 0.005749
+ dx2y2 : 0.019958
+ dxy : 0.017641
+ 12 Mgs : 4.174596 s : 4.174596
+ pz : 2.075030 p : 6.214983
+ px : 2.113273
+ py : 2.026680
+ dz2 : 0.033416 d : 0.105750
+ dxz : 0.028986
+ dyz : 0.005749
+ dx2y2 : 0.019958
+ dxy : 0.017641
+ 13 Mgs : 4.174596 s : 4.174596
+ pz : 2.075030 p : 6.214983
+ px : 2.113273
+ py : 2.026680
+ dz2 : 0.033416 d : 0.105750
+ dxz : 0.028986
+ dyz : 0.005749
+ dx2y2 : 0.019958
+ dxy : 0.017641
+ 14 Mgs : 4.174596 s : 4.174596
+ pz : 2.075030 p : 6.214983
+ px : 2.113273
+ py : 2.026680
+ dz2 : 0.033416 d : 0.105750
+ dxz : 0.028986
+ dyz : 0.005749
+ dx2y2 : 0.019958
+ dxy : 0.017641
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+SPIN
+ 0 Fes : 0.027245 s : 0.027245
+ pz : 0.002096 p : 0.005995
+ px : 0.001804
+ py : 0.002096
+ dz2 : 0.921103 d : 3.753408
+ dxz : 0.954870
+ dyz : 0.007237
+ dx2y2 : 0.915328
+ dxy : 0.954870
+ f0 : 0.001042 f : 0.007985
+ f+1 : 0.001509
+ f-1 : 0.000502
+ f+2 : 0.000944
+ f-2 : 0.001020
+ f+3 : 0.001484
+ f-3 : 0.001484
+ 1 O s : 0.004015 s : 0.004015
+ pz : 0.008248 p : 0.033472
+ px : 0.016977
+ py : 0.008248
+ dz2 : 0.000070 d : 0.000460
+ dxz : 0.000105
+ dyz : 0.000020
+ dx2y2 : 0.000159
+ dxy : 0.000105
+ 2 O s : 0.004015 s : 0.004015
+ pz : 0.008248 p : 0.033472
+ px : 0.016977
+ py : 0.008248
+ dz2 : 0.000070 d : 0.000460
+ dxz : 0.000105
+ dyz : 0.000020
+ dx2y2 : 0.000159
+ dxy : 0.000105
+ 3 O s : 0.003924 s : 0.003924
+ pz : -0.000276 p : 0.026540
+ px : 0.008661
+ py : 0.018155
+ dz2 : 0.000058 d : 0.000301
+ dxz : 0.000016
+ dyz : -0.000043
+ dx2y2 : 0.000166
+ dxy : 0.000105
+ 4 O s : 0.003924 s : 0.003924
+ pz : -0.000276 p : 0.026540
+ px : 0.008661
+ py : 0.018155
+ dz2 : 0.000058 d : 0.000301
+ dxz : 0.000016
+ dyz : -0.000043
+ dx2y2 : 0.000166
+ dxy : 0.000105
+ 5 O s : 0.003924 s : 0.003924
+ pz : 0.018155 p : 0.026540
+ px : 0.008661
+ py : -0.000276
+ dz2 : 0.000210 d : 0.000301
+ dxz : 0.000105
+ dyz : -0.000043
+ dx2y2 : 0.000014
+ dxy : 0.000016
+ 6 O s : 0.003924 s : 0.003924
+ pz : 0.018155 p : 0.026540
+ px : 0.008661
+ py : -0.000276
+ dz2 : 0.000210 d : 0.000301
+ dxz : 0.000105
+ dyz : -0.000043
+ dx2y2 : 0.000014
+ dxy : 0.000016
+ 7 Mgs : 0.001303 s : 0.001303
+ pz : -0.000692 p : -0.001250
+ px : 0.000284
+ py : -0.000842
+ dz2 : -0.000008 d : 0.000749
+ dxz : 0.000057
+ dyz : 0.000032
+ dx2y2 : -0.000122
+ dxy : 0.000790
+ 8 Mgs : 0.001303 s : 0.001303
+ pz : -0.000692 p : -0.001250
+ px : 0.000284
+ py : -0.000842
+ dz2 : -0.000008 d : 0.000749
+ dxz : 0.000057
+ dyz : 0.000032
+ dx2y2 : -0.000122
+ dxy : 0.000790
+ 9 Mgs : 0.001303 s : 0.001303
+ pz : -0.000692 p : -0.001250
+ px : 0.000284
+ py : -0.000842
+ dz2 : -0.000008 d : 0.000749
+ dxz : 0.000057
+ dyz : 0.000032
+ dx2y2 : -0.000122
+ dxy : 0.000790
+ 10 Mgs : 0.001303 s : 0.001303
+ pz : -0.000692 p : -0.001250
+ px : 0.000284
+ py : -0.000842
+ dz2 : -0.000008 d : 0.000749
+ dxz : 0.000057
+ dyz : 0.000032
+ dx2y2 : -0.000122
+ dxy : 0.000790
+ 11 Mgs : 0.001303 s : 0.001303
+ pz : -0.000842 p : -0.001250
+ px : 0.000284
+ py : -0.000692
+ dz2 : -0.000118 d : 0.000749
+ dxz : 0.000790
+ dyz : 0.000032
+ dx2y2 : -0.000013
+ dxy : 0.000057
+ 12 Mgs : 0.001303 s : 0.001303
+ pz : -0.000842 p : -0.001250
+ px : 0.000284
+ py : -0.000692
+ dz2 : -0.000118 d : 0.000749
+ dxz : 0.000790
+ dyz : 0.000032
+ dx2y2 : -0.000013
+ dxy : 0.000057
+ 13 Mgs : 0.001303 s : 0.001303
+ pz : -0.000842 p : -0.001250
+ px : 0.000284
+ py : -0.000692
+ dz2 : -0.000118 d : 0.000749
+ dxz : 0.000790
+ dyz : 0.000032
+ dx2y2 : -0.000013
+ dxy : 0.000057
+ 14 Mgs : 0.001303 s : 0.001303
+ pz : -0.000842 p : -0.001250
+ px : 0.000284
+ py : -0.000692
+ dz2 : -0.000118 d : 0.000749
+ dxz : 0.000790
+ dyz : 0.000032
+ dx2y2 : -0.000013
+ dxy : 0.000057
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+-----------------------------------------
+LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES
+-----------------------------------------
+ 0 Fe: -1.079327 3.788659
+ 1 O : -0.194743 0.039382
+ 2 O : -0.194743 0.039382
+ 3 O : -0.608382 0.030258
+ 4 O : -0.608382 0.030258
+ 5 O : -0.608382 0.030258
+ 6 O : -0.608382 0.030258
+ 7 Mg: 1.237792 0.001443
+ 8 Mg: 1.237792 0.001443
+ 9 Mg: 1.237792 0.001443
+ 10 Mg: 1.237792 0.001443
+ 11 Mg: 1.237792 0.001443
+ 12 Mg: 1.237792 0.001443
+ 13 Mg: 1.237792 0.001443
+ 14 Mg: 1.237792 0.001443
+ 15 Q : 2.000000 0.000000
+ 16 Q : 2.000000 0.000000
+ 17 Q : 2.000000 0.000000
+ 18 Q : 2.000000 0.000000
+ 19 Q : 2.000000 0.000000
+ 20 Q : 2.000000 0.000000
+ 21 Q : 2.000000 0.000000
+ 22 Q : 2.000000 0.000000
+ 23 Q : 2.000000 0.000000
+ 24 Q : 2.000000 0.000000
+ 25 Q : -2.000000 0.000000
+ 26 Q : -2.000000 0.000000
+ 27 Q : -2.000000 0.000000
+ 28 Q : -2.000000 0.000000
+ 29 Q : -2.000000 0.000000
+ 30 Q : -2.000000 0.000000
+ 31 Q : -2.000000 0.000000
+ 32 Q : -2.000000 0.000000
+ 33 Q : -2.000000 0.000000
+ 34 Q : -2.000000 0.000000
+ 35 Q : -2.000000 0.000000
+ 36 Q : -2.000000 0.000000
+ 37 Q : -2.000000 0.000000
+ 38 Q : -2.000000 0.000000
+ 39 Q : -2.000000 0.000000
+ 40 Q : -2.000000 0.000000
+ 41 Q : -2.000000 0.000000
+ 42 Q : -2.000000 0.000000
+ 43 Q : -2.000000 0.000000
+ 44 Q : -2.000000 0.000000
+ 45 Q : -2.000000 0.000000
+ 46 Q : -2.000000 0.000000
+ 47 Q : -2.000000 0.000000
+ 48 Q : -2.000000 0.000000
+ 49 Q : -2.000000 0.000000
+ 50 Q : -2.000000 0.000000
+ 51 Q : -2.000000 0.000000
+ 52 Q : -2.000000 0.000000
+ 53 Q : -2.000000 0.000000
+ 54 Q : -2.000000 0.000000
+ 55 Q : -2.000000 0.000000
+ 56 Q : -2.000000 0.000000
+ 57 Q : -2.000000 0.000000
+ 58 Q : -2.000000 0.000000
+ 59 Q : -2.000000 0.000000
+ 60 Q : -2.000000 0.000000
+ 61 Q : -2.000000 0.000000
+ 62 Q : -2.000000 0.000000
+ 63 Q : -2.000000 0.000000
+ 64 Q : -2.000000 0.000000
+ 65 Q : -2.000000 0.000000
+ 66 Q : -2.000000 0.000000
+ 67 Q : -2.000000 0.000000
+ 68 Q : -2.000000 0.000000
+ 69 Q : -2.000000 0.000000
+ 70 Q : -2.000000 0.000000
+ 71 Q : -2.000000 0.000000
+ 72 Q : -2.000000 0.000000
+ 73 Q : -2.000000 0.000000
+ 74 Q : -2.000000 0.000000
+ 75 Q : -2.000000 0.000000
+ 76 Q : -2.000000 0.000000
+ 77 Q : -2.000000 0.000000
+ 78 Q : -2.000000 0.000000
+ 79 Q : -2.000000 0.000000
+ 80 Q : -2.000000 0.000000
+ 81 Q : -2.000000 0.000000
+ 82 Q : -2.000000 0.000000
+ 83 Q : -2.000000 0.000000
+ 84 Q : -2.000000 0.000000
+ 85 Q : -2.000000 0.000000
+ 86 Q : -2.000000 0.000000
+ 87 Q : -2.000000 0.000000
+ 88 Q : -2.000000 0.000000
+ 89 Q : -2.000000 0.000000
+ 90 Q : -2.000000 0.000000
+ 91 Q : -2.000000 0.000000
+ 92 Q : -2.000000 0.000000
+ 93 Q : -2.000000 0.000000
+ 94 Q : -2.000000 0.000000
+ 95 Q : -2.000000 0.000000
+ 96 Q : -2.000000 0.000000
+ 97 Q : -2.000000 0.000000
+ 98 Q : -2.000000 0.000000
+ 99 Q : -2.000000 0.000000
+ 100 Q : -2.000000 0.000000
+ 101 Q : -2.000000 0.000000
+ 102 Q : -2.000000 0.000000
+ 103 Q : -2.000000 0.000000
+ 104 Q : -2.000000 0.000000
+ 105 Q : -2.000000 0.000000
+ 106 Q : -2.000000 0.000000
+ 107 Q : -2.000000 0.000000
+ 108 Q : -2.000000 0.000000
+ 109 Q : -2.000000 0.000000
+ 110 Q : -2.000000 0.000000
+ 111 Q : -2.000000 0.000000
+ 112 Q : -2.000000 0.000000
+ 113 Q : -2.000000 0.000000
+ 114 Q : -2.000000 0.000000
+ 115 Q : -2.000000 0.000000
+ 116 Q : -2.000000 0.000000
+ 117 Q : -2.000000 0.000000
+ 118 Q : -2.000000 0.000000
+ 119 Q : -2.000000 0.000000
+ 120 Q : -2.000000 0.000000
+ 121 Q : -2.000000 0.000000
+ 122 Q : -2.000000 0.000000
+ 123 Q : -2.000000 0.000000
+ 124 Q : -2.000000 0.000000
+ 125 Q : -2.000000 0.000000
+ 126 Q : -2.000000 0.000000
+ 127 Q : -2.000000 0.000000
+ 128 Q : -2.000000 0.000000
+ 129 Q : -2.000000 0.000000
+ 130 Q : -2.000000 0.000000
+ 131 Q : -2.000000 0.000000
+ 132 Q : -2.000000 0.000000
+ 133 Q : -2.000000 0.000000
+ 134 Q : -2.000000 0.000000
+ 135 Q : -2.000000 0.000000
+ 136 Q : -2.000000 0.000000
+ 137 Q : -2.000000 0.000000
+ 138 Q : -2.000000 0.000000
+ 139 Q : -2.000000 0.000000
+ 140 Q : -2.000000 0.000000
+ 141 Q : -2.000000 0.000000
+ 142 Q : -2.000000 0.000000
+ 143 Q : -2.000000 0.000000
+ 144 Q : -2.000000 0.000000
+ 145 Q : -2.000000 0.000000
+ 146 Q : -2.000000 0.000000
+ 147 Q : -2.000000 0.000000
+ 148 Q : -2.000000 0.000000
+ 149 Q : -2.000000 0.000000
+ 150 Q : -2.000000 0.000000
+ 151 Q : -2.000000 0.000000
+ 152 Q : -2.000000 0.000000
+ 153 Q : -2.000000 0.000000
+ 154 Q : -2.000000 0.000000
+ 155 Q : -2.000000 0.000000
+ 156 Q : -2.000000 0.000000
+ 157 Q : -2.000000 0.000000
+ 158 Q : -2.000000 0.000000
+ 159 Q : -2.000000 0.000000
+ 160 Q : -2.000000 0.000000
+ 161 Q : -2.000000 0.000000
+ 162 Q : -2.000000 0.000000
+ 163 Q : -2.000000 0.000000
+ 164 Q : -2.000000 0.000000
+ 165 Q : -2.000000 0.000000
+ 166 Q : -2.000000 0.000000
+ 167 Q : -2.000000 0.000000
+ 168 Q : -2.000000 0.000000
+ 169 Q : -2.000000 0.000000
+ 170 Q : -2.000000 0.000000
+ 171 Q : -2.000000 0.000000
+ 172 Q : -2.000000 0.000000
+ 173 Q : -2.000000 0.000000
+ 174 Q : -2.000000 0.000000
+ 175 Q : -2.000000 0.000000
+ 176 Q : -2.000000 0.000000
+ 177 Q : -2.000000 0.000000
+ 178 Q : -2.000000 0.000000
+ 179 Q : -2.000000 0.000000
+ 180 Q : -2.000000 0.000000
+ 181 Q : -2.000000 0.000000
+ 182 Q : -2.000000 0.000000
+ 183 Q : -2.000000 0.000000
+ 184 Q : -2.000000 0.000000
+ 185 Q : -2.000000 0.000000
+ 186 Q : -2.000000 0.000000
+ 187 Q : -2.000000 0.000000
+ 188 Q : -2.000000 0.000000
+ 189 Q : -2.000000 0.000000
+ 190 Q : -2.000000 0.000000
+ 191 Q : -2.000000 0.000000
+ 192 Q : -2.000000 0.000000
+ 193 Q : -2.000000 0.000000
+ 194 Q : -2.000000 0.000000
+ 195 Q : -2.000000 0.000000
+ 196 Q : -2.000000 0.000000
+ 197 Q : -2.000000 0.000000
+ 198 Q : -2.000000 0.000000
+ 199 Q : -2.000000 0.000000
+ 200 Q : -2.000000 0.000000
+ 201 Q : -2.000000 0.000000
+ 202 Q : -2.000000 0.000000
+ 203 Q : -2.000000 0.000000
+ 204 Q : -2.000000 0.000000
+ 205 Q : -2.000000 0.000000
+ 206 Q : -2.000000 0.000000
+ 207 Q : -2.000000 0.000000
+ 208 Q : -2.000000 0.000000
+ 209 Q : -2.000000 0.000000
+ 210 Q : -2.000000 0.000000
+ 211 Q : -2.000000 0.000000
+ 212 Q : -2.000000 0.000000
+ 213 Q : -2.000000 0.000000
+ 214 Q : -2.000000 0.000000
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+--------------------------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
+--------------------------------------------------
+CHARGE
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+ pz : 4.412386 p : 13.225667
+ px : 4.400895
+ py : 4.412386
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+ f0 : 0.007229 f : 0.034118
+ f+1 : 0.004441
+ f-1 : 0.005642
+ f+2 : 0.003769
+ f-2 : 0.002243
+ f+3 : 0.005438
+ f-3 : 0.005356
+ 1 O s : 3.371321 s : 3.371321
+ pz : 1.565995 p : 4.800808
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+ dz2 : 0.004810 d : 0.022614
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+ dyz : 0.004051
+ dx2y2 : 0.005107
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+ 7 Mgs : 4.086398 s : 4.086398
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+ 11 Mgs : 4.086398 s : 4.086398
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+ py : 2.047667
+ dz2 : 0.112294 d : 0.312497
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+ dxy : 0.035432
+ 14 Mgs : 4.086398 s : 4.086398
+ pz : 2.153916 p : 6.363312
+ px : 2.161729
+ py : 2.047667
+ dz2 : 0.112294 d : 0.312497
+ dxz : 0.064021
+ dyz : 0.030378
+ dx2y2 : 0.070371
+ dxy : 0.035432
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+SPIN
+ 0 Fes : 0.010047 s : 0.010047
+ pz : 0.002969 p : 0.011928
+ px : 0.005990
+ py : 0.002969
+ dz2 : 0.919496 d : 3.759057
+ dxz : 0.956698
+ dyz : 0.011803
+ dx2y2 : 0.914362
+ dxy : 0.956698
+ f0 : 0.000943 f : 0.007627
+ f+1 : 0.001469
+ f-1 : 0.000398
+ f+2 : 0.000911
+ f-2 : 0.001020
+ f+3 : 0.001428
+ f-3 : 0.001457
+ 1 O s : 0.005320 s : 0.005320
+ pz : 0.008142 p : 0.032894
+ px : 0.016610
+ py : 0.008142
+ dz2 : 0.000203 d : 0.001169
+ dxz : 0.000192
+ dyz : 0.000020
+ dx2y2 : 0.000562
+ dxy : 0.000192
+ 2 O s : 0.005320 s : 0.005320
+ pz : 0.008142 p : 0.032894
+ px : 0.016610
+ py : 0.008142
+ dz2 : 0.000203 d : 0.001169
+ dxz : 0.000192
+ dyz : 0.000020
+ dx2y2 : 0.000562
+ dxy : 0.000192
+ 3 O s : 0.004996 s : 0.004996
+ pz : -0.000936 p : 0.024378
+ px : 0.008418
+ py : 0.016896
+ dz2 : 0.000195 d : 0.000884
+ dxz : 0.000018
+ dyz : -0.000123
+ dx2y2 : 0.000600
+ dxy : 0.000195
+ 4 O s : 0.004996 s : 0.004996
+ pz : -0.000936 p : 0.024378
+ px : 0.008418
+ py : 0.016896
+ dz2 : 0.000195 d : 0.000884
+ dxz : 0.000018
+ dyz : -0.000123
+ dx2y2 : 0.000600
+ dxy : 0.000195
+ 5 O s : 0.004996 s : 0.004996
+ pz : 0.016896 p : 0.024378
+ px : 0.008418
+ py : -0.000936
+ dz2 : 0.000785 d : 0.000884
+ dxz : 0.000195
+ dyz : -0.000123
+ dx2y2 : 0.000010
+ dxy : 0.000018
+ 6 O s : 0.004996 s : 0.004996
+ pz : 0.016896 p : 0.024378
+ px : 0.008418
+ py : -0.000936
+ dz2 : 0.000785 d : 0.000884
+ dxz : 0.000195
+ dyz : -0.000123
+ dx2y2 : 0.000010
+ dxy : 0.000018
+ 7 Mgs : 0.000446 s : 0.000446
+ pz : -0.000540 p : -0.000488
+ px : -0.000023
+ py : 0.000075
+ dz2 : 0.000023 d : 0.001485
+ dxz : 0.000040
+ dyz : -0.000333
+ dx2y2 : -0.000142
+ dxy : 0.001897
+ 8 Mgs : 0.000446 s : 0.000446
+ pz : -0.000540 p : -0.000488
+ px : -0.000023
+ py : 0.000075
+ dz2 : 0.000023 d : 0.001485
+ dxz : 0.000040
+ dyz : -0.000333
+ dx2y2 : -0.000142
+ dxy : 0.001897
+ 9 Mgs : 0.000446 s : 0.000446
+ pz : -0.000540 p : -0.000488
+ px : -0.000023
+ py : 0.000075
+ dz2 : 0.000023 d : 0.001485
+ dxz : 0.000040
+ dyz : -0.000333
+ dx2y2 : -0.000142
+ dxy : 0.001897
+ 10 Mgs : 0.000446 s : 0.000446
+ pz : -0.000540 p : -0.000488
+ px : -0.000023
+ py : 0.000075
+ dz2 : 0.000023 d : 0.001485
+ dxz : 0.000040
+ dyz : -0.000333
+ dx2y2 : -0.000142
+ dxy : 0.001897
+ 11 Mgs : 0.000446 s : 0.000446
+ pz : 0.000075 p : -0.000488
+ px : -0.000023
+ py : -0.000540
+ dz2 : -0.000106 d : 0.001485
+ dxz : 0.001897
+ dyz : -0.000333
+ dx2y2 : -0.000013
+ dxy : 0.000040
+ 12 Mgs : 0.000446 s : 0.000446
+ pz : 0.000075 p : -0.000488
+ px : -0.000023
+ py : -0.000540
+ dz2 : -0.000106 d : 0.001485
+ dxz : 0.001897
+ dyz : -0.000333
+ dx2y2 : -0.000013
+ dxy : 0.000040
+ 13 Mgs : 0.000446 s : 0.000446
+ pz : 0.000075 p : -0.000488
+ px : -0.000023
+ py : -0.000540
+ dz2 : -0.000106 d : 0.001485
+ dxz : 0.001897
+ dyz : -0.000333
+ dx2y2 : -0.000013
+ dxy : 0.000040
+ 14 Mgs : 0.000446 s : 0.000446
+ pz : 0.000075 p : -0.000488
+ px : -0.000023
+ py : -0.000540
+ dz2 : -0.000106 d : 0.001485
+ dxz : 0.001897
+ dyz : -0.000333
+ dx2y2 : -0.000013
+ dxy : 0.000040
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+-------
+TIMINGS
+-------
+
+Total execution time ... 9340.362 sec
+
+Fock Matrix Formation ... 104.898 sec ( 1.1%)
+First Half Transformation ... 600.383 sec ( 6.4%)
+Second Half Transformation ... 10.281 sec ( 0.1%)
+Initial Guess ... 0.608 sec ( 0.0%)
+DIIS Solver ... 45.944 sec ( 0.5%)
+State Vector Update ... 4.142 sec ( 0.0%)
+Sigma-vector construction ... 5371.911 sec ( 57.5%)
+ <0|H|D> ... 0.428 sec ( 0.0% of sigma)
+ <D|H|D>(0-ext Fock) ... 10.903 sec ( 0.2% of sigma)
+ <D|H|D>(0-ext) ... 145.924 sec ( 2.7% of sigma)
+ <D|H|D>(2-ext Fock) ... 3.404 sec ( 0.1% of sigma)
+ <D|H|D>(2-ext) ... 390.437 sec ( 7.3% of sigma)
+ <D|H|D>(4-ext) ... 1719.913 sec ( 32.0% of sigma)
+ <S|H|0> ... 1317.170 sec ( 24.5% of sigma)
+ <S|H|S> ... 0.009 sec ( 0.0% of sigma)
+ <S|H|D>(1-ext) ... 2.748 sec ( 0.1% of sigma)
+ <D|H|S>(1-ext) ... 19.587 sec ( 0.4% of sigma)
+ Fock-dressing ... 1167.365 sec ( 21.7% of sigma)
+ (ik|jl)-dressing ... 151.768 sec ( 2.8% of sigma)
+ (ij|ab),(ia|jb)-dressing ... 431.219 sec ( 8.0% of sigma)
+ Pair energies ... 0.302 sec ( 0.0% of sigma)
+ Shift terms ... 0.002 sec ( 0.0% of sigma)
+Total Time for computing (T) ... 3188.824 sec ( 34.1% of ALL)
+ I/O of integral and amplitudes ... 380.278 sec ( 11.9% of (T))
+ External N**7 contributions ... 2126.597 sec ( 66.7% of (T))
+ Internal N**7 contributions ... 332.634 sec ( 10.4% of (T))
+ N**6 triples energy contributions ... 345.610 sec ( 10.8% of (T))
+
+ ************************************************************
+ * Shut down parallel processing *
+ ************************************************************
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -3921.207756836048
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -0.00000 -0.00000 -0.00000
+Nuclear contribution : -0.00000 0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.00000 -0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.00000
+Magnitude (Debye) : 0.00000
+
+
+ *** MDCI DENSITY ***
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.mdcip.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 0.00000 -0.00000 -0.00000
+Nuclear contribution : -0.00000 0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : 0.00000 -0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.00000
+Magnitude (Debye) : 0.00000
+
+
+Timings for individual modules:
+
+Sum of individual times ... 16573.532 sec (= 276.226 min)
+GTO integral calculation ... 120.608 sec (= 2.010 min) 0.7 %
+SCF iterations ... 7110.682 sec (= 118.511 min) 42.9 %
+MDCI module ... 9342.242 sec (= 155.704 min) 56.4 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 4 hours 36 minutes 16 seconds 739 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2713636.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 95.76 GB
+
+average CPU usage: 98.0 %
+
diff --git a/parser/output_files/orca3.2723165.out b/parser/output_files/orca3.2723165.out
new file mode 100644
index 0000000000000000000000000000000000000000..179826d850fa92eeb315126aae9f3ea7431ea528
--- /dev/null
+++ b/parser/output_files/orca3.2723165.out
@@ -0,0 +1,1491 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-VDZ
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+Your calculation utilizes the basis: Ahlrichs SVPalls1+f
+Cite in your paper:
+Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
+
+Your calculation utilizes pol. fcns from basis: Ahlrichs polarization
+Cite in your paper:
+H - Kr: R. Ahlrichs and coworkers, unpublished
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+
+WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block)
+Your calculation utilizes aux bases from the TurboMole library
+Cite in your paper:
+The Ahlrichs auxiliary basis sets were obtained from the TurboMole
+basis set library under ftp.chemie.uni-karlsruhe.de/pub/jbasen
+H - Ba; Hf - At:
+ 1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
+ Chem. Phys. Letters 240, 283 (1995).
+ 2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
+ Theor. Chem. Acc. 97, 119 (1997)
+Rb-I : uncontracted bases constructed by FN 'by inspection' (01/2002)
+
+
+ Standard SV/J expansion basis used (GTOAUX=VDZ_J)
+
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+Your calculation utilizes the basis: Ahlrichs-VDZ
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+Your calculation utilizes the basis: Ahlrichs SVPalls1+f
+Cite in your paper:
+Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
+
+Your calculation utilizes pol. fcns from basis: Ahlrichs polarization
+Cite in your paper:
+H - Kr: R. Ahlrichs and coworkers, unpublished
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+WARNING: $new_job feature was found, but different jobs with identical BaseNames
+ have been detected.
+ Please check your results carefully!
+
+
+WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block)
+Your calculation utilizes aux bases from the TurboMole library
+Cite in your paper:
+The Ahlrichs auxiliary basis sets were obtained from the TurboMole
+basis set library under ftp.chemie.uni-karlsruhe.de/pub/jbasen
+H - Ba; Hf - At:
+ 1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
+ Chem. Phys. Letters 240, 283 (1995).
+ 2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
+ Theor. Chem. Acc. 97, 119 (1997)
+Rb-I : uncontracted bases constructed by FN 'by inspection' (01/2002)
+
+
+ Standard SV/J expansion basis used (GTOAUX=VDZ_J)
+
+Now building the actual basis set
+
+WARNING: Direct SCF is incompatible with ReadInts=true
+ ===> : ReadInts is disabled
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> # -----------------------------------------------------
+| 2> ! UKS LSD SVP grid5 NoFinalGrid TightSCF KeepInts
+| 3> # -----------------------------------------------------
+| 4> %eprnmr gtensor 1 end
+| 5> * int 0 2
+| 6> B 0 0 0 0 0 0
+| 7> O 1 0 0 1.2049 0 0
+| 8> *
+| 9> # *************************************************
+| 10> # ****** This starts the input for the next job *
+| 11> # *************************************************
+| 12> $new_job
+| 13> # --------------------------------------------------
+| 14> ! BP86 SVP SmallPrint ReadInts NoKeepInts
+| 15> # --------------------------------------------------
+| 16> %eprnmr gtensor 1 end
+| 17> * int 0 2
+| 18> B 0 0 0 0 0 0
+| 19> O 1 0 0 1.2049 0 0
+| 20> *
+| 21>
+| 22> ****END OF INPUT****
+================================================================================
+
+
+ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
+ $ THERE ARE 2 JOBS TO BE PROCESSED THIS RUN $
+ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
+
+
+
+
+ $$$$$$$$$$$$$$$$ JOB NUMBER 1 $$$$$$$$$$$$$$
+
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ B 0.000000 0.000000 0.000000
+ O 1.204900 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 B 5.0000 0 10.810 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.276931018761716 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.204900 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.276931 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+ Group 2 Type O : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 24
+ # of primitive gaussian functions ... 48
+ # of contracted shells ... 12
+ # of contracted basis functions ... 28
+ Highest angular momentum ... 2
+ Maximum contraction depth ... 5
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 30
+ # of primitive gaussian functions ... 78
+ # of contracted shells ... 26
+ # of contracted aux-basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 3
+Ratio of auxiliary to basis functions ... 2.64
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 78 of 78 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.008 sec)
+ Shell pair data done in ( 0.008 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 1.433 sec ( 0.024 min)
+ One electron matrix time ... 0.021 sec ( 0.000 min) = 1.5%
+ Schwartz matrix evaluation time ... 1.295 sec ( 0.022 min) = 90.3%
+ Two index repulsion integral time ... 0.002 sec ( 0.000 min) = 0.1%
+ Cholesky decomposition of V ... 0.074 sec ( 0.001 min) = 5.2%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... Slater
+ X-Alpha parameter XAlpha .... 0.666667
+ Correlation Functional Correlation .... VWN-5
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 74
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... UHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 2
+ Number of Electrons NEL .... 13
+ Basis Dimension Dim .... 28
+ Nuclear Repulsion ENuc .... 17.5675062926 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ Energy Change TolE .... 1.000e-08 Eh
+ 1-El. energy change .... 1.000e-05 Eh
+ DIIS Error TolErr .... 5.000e-07
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.330e-02
+Time for diagonalization ... 0.005 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.004 sec
+Total time needed ... 0.009 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 21432 ( 0.0 sec)
+# of grid points (after weights+screening) ... 21329 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.2 sec
+Reduced shell lists constructed in 0.3 sec
+
+Total number of grid points ... 21329
+Total number of batches ... 335
+Average number of points per batch ... 63
+Average number of grid points per atom ... 10664
+Average number of shells per batch ... 9.31 (77.58%)
+Average number of basis functions per batch ... 22.19 (79.25%)
+Average number of large shells per batch ... 8.59 (92.30%)
+Average number of large basis fcns per batch ... 20.73 (93.41%)
+Maximum spatial batch extension ... 21.88, 23.53, 23.53 au
+Average spatial batch extension ... 3.51, 4.14, 4.08 au
+
+Time for grid setup = 0.265 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.9 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 12.999998954
+ EX = -10.688819754
+ EC = -0.860151469
+ EX+EC = -11.548971223
+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 ( 1.3 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -98.9898204393 0.000000000000 0.07169464 0.00628033 0.3368374 0.7000
+ 1 -99.0687782611 -0.078957821719 0.02844316 0.00227450 0.0447276 0.7000
+ ***Turning on DIIS***
+ 2 -99.0754474590 -0.006669197937 0.05218739 0.00392463 0.0836547 0.0000
+ 3 -99.1279302854 -0.052482826428 0.01934969 0.00173064 0.0530941 0.0000
+ 4 -99.1315176678 -0.003587382399 0.01080956 0.00061040 0.0260027 0.0000
+ 5 -99.1321989040 -0.000681236170 0.00335552 0.00023637 0.0095116 0.0000
+ 6 -99.1323165383 -0.000117634332 0.00132620 0.00012536 0.0031594 0.0000
+ 7 -99.1323431913 -0.000026652986 0.00094005 0.00007290 0.0011573 0.0000
+ 8 -99.1323515383 -0.000008347025 0.00126835 0.00010147 0.0006225 0.0000
+ 9 -99.1323562079 -0.000004669560 0.00018478 0.00001156 0.0002741 0.0000
+ 10 -99.1323563300 -0.000000122153 0.00004385 0.00000292 0.0000890 0.0000
+ 11 -99.1323563429 -0.000000012894 0.00001820 0.00000118 0.0000123 0.0000
+ 12 -99.1323563443 -0.000000001324 0.00001024 0.00000078 0.0000054 0.0000
+ **** Energy Check signals convergence ****
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 13 CYCLES *
+ *****************************************************
+
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -99.13235634 Eh -2697.52856 eV
+
+Components:
+Nuclear Repulsion : 17.56750629 Eh 478.03615 eV
+Electronic Energy : -116.69986264 Eh -3175.56470 eV
+
+One Electron Energy: -170.89942956 Eh -4650.40990 eV
+Two Electron Energy: 54.19956692 Eh 1474.84520 eV
+
+Virial components:
+Potential Energy : -198.11647616 Eh -5391.02339 eV
+Kinetic Energy : 98.98411981 Eh 2693.49483 eV
+Virial Ratio : 2.00149758
+
+
+DFT components:
+N(Alpha) : 6.999997704026 electrons
+N(Beta) : 5.999997779488 electrons
+N(Total) : 12.999995483514 electrons
+E(X) : -10.884468978616 Eh
+E(C) : -0.859364488715 Eh
+E(XC) : -11.743833467331 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -3.8715e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 3.4127e-06 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 2.7762e-07 Tolerance : 5.0000e-09
+ Last DIIS Error ... 1.4392e-06 Tolerance : 5.0000e-07
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------------
+UHF SPIN CONTAMINATION
+----------------------
+
+Warning: in a DFT calculation there is little theoretical justification to
+ calculate <S**2> as in Hartree-Fock theory. We will do it anyways
+ but you should keep in mind that the values have only limited relevance
+
+Expectation value of <S**2> : 0.758628
+Ideal value S*(S+1) for S=0.5 : 0.750000
+Deviation : 0.008628
+
+----------------
+ORBITAL ENERGIES
+----------------
+ SPIN UP ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.628248 -506.9004
+ 1 1.0000 -6.515809 -177.3042
+ 2 1.0000 -0.896815 -24.4036
+ 3 1.0000 -0.387964 -10.5570
+ 4 1.0000 -0.341517 -9.2931
+ 5 1.0000 -0.341517 -9.2931
+ 6 1.0000 -0.297676 -8.1002
+ 7 0.0000 -0.049931 -1.3587
+ 8 0.0000 -0.049931 -1.3587
+ 9 0.0000 0.107907 2.9363
+ 10 0.0000 0.176429 4.8009
+ 11 0.0000 0.242898 6.6096
+ 12 0.0000 0.242898 6.6096
+ 13 0.0000 0.578483 15.7413
+ 14 0.0000 0.808330 21.9958
+ 15 0.0000 0.925402 25.1815
+ 16 0.0000 0.925402 25.1815
+ 17 0.0000 0.934761 25.4361
+ 18 0.0000 0.934761 25.4361
+ 19 0.0000 1.077401 29.3176
+ 20 0.0000 1.077401 29.3176
+ 21 0.0000 1.141789 31.0697
+ 22 0.0000 1.684695 45.8429
+ 23 0.0000 2.563243 69.7494
+ 24 0.0000 2.563243 69.7494
+ 25 0.0000 2.950938 80.2991
+ 26 0.0000 2.950938 80.2991
+ 27 0.0000 3.342090 90.9429
+
+ SPIN DOWN ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.629232 -506.9272
+ 1 1.0000 -6.498836 -176.8423
+ 2 1.0000 -0.895131 -24.3578
+ 3 1.0000 -0.380512 -10.3542
+ 4 1.0000 -0.336357 -9.1527
+ 5 1.0000 -0.336357 -9.1527
+ 6 0.0000 -0.210343 -5.7237
+ 7 0.0000 -0.013511 -0.3677
+ 8 0.0000 -0.013511 -0.3677
+ 9 0.0000 0.124513 3.3882
+ 10 0.0000 0.226782 6.1711
+ 11 0.0000 0.270992 7.3741
+ 12 0.0000 0.270992 7.3741
+ 13 0.0000 0.627718 17.0811
+ 14 0.0000 0.814957 22.1761
+ 15 0.0000 0.924541 25.1580
+ 16 0.0000 0.924541 25.1580
+ 17 0.0000 0.983835 26.7715
+ 18 0.0000 0.983835 26.7715
+ 19 0.0000 1.140479 31.0340
+ 20 0.0000 1.140479 31.0340
+ 21 0.0000 1.145801 31.1788
+ 22 0.0000 1.737874 47.2899
+ 23 0.0000 2.558703 69.6259
+ 24 0.0000 2.558704 69.6259
+ 25 0.0000 2.959573 80.5341
+ 26 0.0000 2.959573 80.5341
+ 27 0.0000 3.350624 91.1751
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+--------------------------------------------
+MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
+--------------------------------------------
+ 0 B : -0.011493 1.072857
+ 1 O : 0.011493 -0.072857
+Sum of atomic charges : -0.0000000
+Sum of atomic spin populations: 1.0000000
+
+-----------------------------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+-----------------------------------------------------
+CHARGE
+ 0 B s : 3.141988 s : 3.141988
+ pz : 0.516671 p : 1.781586
+ px : 0.748244
+ py : 0.516671
+ dz2 : 0.007556 d : 0.087919
+ dxz : 0.028848
+ dyz : 0.000000
+ dx2y2 : 0.022667
+ dxy : 0.028848
+ 1 O s : 3.686188 s : 3.686188
+ pz : 1.450587 p : 4.288917
+ px : 1.387742
+ py : 1.450587
+ dz2 : 0.001404 d : 0.013402
+ dxz : 0.003894
+ dyz : 0.000000
+ dx2y2 : 0.004211
+ dxy : 0.003894
+
+SPIN
+ 0 B s : 0.586314 s : 0.586314
+ pz : 0.059844 p : 0.496376
+ px : 0.376688
+ py : 0.059844
+ dz2 : -0.000021 d : -0.009833
+ dxz : -0.004873
+ dyz : 0.000000
+ dx2y2 : -0.000064
+ dxy : -0.004873
+ 1 O s : 0.004850 s : 0.004850
+ pz : -0.055212 p : -0.078489
+ px : 0.031935
+ py : -0.055212
+ dz2 : 0.000075 d : 0.000782
+ dxz : 0.000241
+ dyz : 0.000000
+ dx2y2 : 0.000225
+ dxy : 0.000241
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+-------------------------------------------
+LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
+-------------------------------------------
+ 0 B : -0.043735 1.043654
+ 1 O : 0.043735 -0.043654
+
+----------------------------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+----------------------------------------------------
+CHARGE
+ 0 B s : 2.975613 s : 2.975613
+ pz : 0.530558 p : 1.875349
+ px : 0.814234
+ py : 0.530558
+ dz2 : 0.019763 d : 0.192773
+ dxz : 0.056860
+ dyz : 0.000000
+ dx2y2 : 0.059290
+ dxy : 0.056860
+ 1 O s : 3.500398 s : 3.500398
+ pz : 1.408665 p : 4.434880
+ px : 1.617549
+ py : 1.408665
+ dz2 : 0.003288 d : 0.020987
+ dxz : 0.003917
+ dyz : 0.000000
+ dx2y2 : 0.009865
+ dxy : 0.003917
+
+SPIN
+ 0 B s : 0.557627 s : 0.557627
+ pz : 0.055338 p : 0.498611
+ px : 0.387936
+ py : 0.055338
+ dz2 : 0.000141 d : -0.012584
+ dxz : -0.006574
+ dyz : 0.000000
+ dx2y2 : 0.000423
+ dxy : -0.006574
+ 1 O s : 0.009372 s : 0.009372
+ pz : -0.049191 p : -0.054476
+ px : 0.043906
+ py : -0.049191
+ dz2 : 0.000149 d : 0.001450
+ dxz : 0.000427
+ dyz : 0.000000
+ dx2y2 : 0.000446
+ dxy : 0.000427
+
+
+ *****************************
+ * 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 B 5.0115 5.0000 -0.0115 3.5798 2.6620 0.9179
+ 1 O 7.9885 8.0000 0.0115 2.6706 2.6620 0.0087
+
+ Mayer bond orders larger than 0.1
+B( 0-B , 1-O ) : 2.6620
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Total time .... 2.635 sec
+Sum of individual times .... 4.123 sec (156.5%)
+
+Fock matrix formation .... 2.540 sec ( 96.4%)
+ Coulomb formation .... 1.691 sec ( 66.6% of F)
+ Split-RI-J .... 1.542 sec ( 60.7% of F)
+ XC integration .... 0.771 sec ( 30.4% of F)
+ Basis function eval. .... 0.136 sec ( 17.6% of XC)
+ Density eval. .... 0.128 sec ( 16.7% of XC)
+ XC-Functional eval. .... 0.239 sec ( 31.1% of XC)
+ XC-Potential eval. .... 0.132 sec ( 17.1% of XC)
+Diagonalization .... 0.015 sec ( 0.6%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.009 sec ( 0.4%)
+Initial guess .... 1.289 sec ( 48.9%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.005 sec ( 0.2%)
+Grid generation .... 0.265 sec ( 10.1%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -99.132356344647
+------------------------- --------------------
+
+ --->>> g-tensor requested, so NeedSOC=true
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+ (+) g-tensor
+ (+) Spin-Orbit Integrals are needed
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -1.28005 0.00000 -0.00000
+Nuclear contribution : 0.55078 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.72927 0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.72927
+Magnitude (Debye) : 1.85366
+
+------------------------------------------------------------------------------
+ ORCA SPIN-ORBIT COUPLING CALCULATION
+------------------------------------------------------------------------------
+
+GBW file ... orca.gbw
+Input density ... orca.scfp.tmp
+Output integrals ... orca
+Operator type ... Mean-field/Effective potential
+ One-Electron Terms ... 1
+ Coulomb Contribution ... 2
+ Exchange Contribution ... 3
+ Correlation Contribution ... 0
+ Maximum number of centers ... 4
+Setting up the integration grid ... done
+Evaluating density on the grid ... (NumEl= 12.999995) done
+Evaluating Coulomb term semi-analytically ... done
+One-Center Exchange (+SOO) ... done
+Evaluating the spin-orbit operator ... done
+Total time for SOC: 1.144
+------------------------------------------------------------------------------
+ ORCA EPR/NMR CALCULATION
+------------------------------------------------------------------------------
+
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+Spin density file ... orca.scfr.tmp
+Spin-orbit integrals ... orca
+Origin for angular momentum ... Center of electronic charge
+Coordinates of the origin ... 1.45728614 -0.00000000 0.00000000 (bohrs)
+Details of the CP(SCF) procedure:
+ Solver = POPLE
+ MaxIter = 64
+ Tolerance= 1.000e-06
+ Op-0 = 0- 6 => 7- 27
+ Op-1 = 0- 5 => 6- 27
+Multiplicity ... 2
+g-tensor ... 1
+Using LibInt in CPSCF-CP
+
+Calculating angular momentum integrals ... done
+Forming RHS of the CP-SCF equations ... done
+
+
+Forming final perturbed densities ... done
+
+Magnetic field perturbation calculated in 0.285 sec
+ Tensor is right-handed.
+
+
+-------------------
+ELECTRONIC G-MATRIX
+-------------------
+
+ The g-matrix:
+ 2.0022532 0.0000000 -0.0000000
+ -0.0000000 2.0006770 0.0000000
+ -0.0000000 0.0000000 2.0006770
+
+ gel 2.0023193 2.0023193 2.0023193
+ gRMC -0.0000960 -0.0000960 -0.0000960
+ gDSO(tot) 0.0000769 0.0000769 0.0000300
+ gPSO(tot) -0.0016232 -0.0016232 -0.0000000
+ ---------- ---------- ----------
+ g(tot) 2.0006770 2.0006770 2.0022532 iso= 2.0012024
+ Delta-g -0.0016423 -0.0016423 -0.0000661 iso= -0.0011169
+ Orientation:
+ X -0.0000000 0.0000000 1.0000000
+ Y 0.9975145 0.0704615 0.0000000
+ Z -0.0704615 0.9975145 -0.0000000
+
+Notes: (1) The principal values are square roots of the eigenvalues of gT*g
+ (2) Orientations are eigenvectors of gT*g
+ (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
+
+
+INTEGRALS WILL BE KEPT IN FILES orca.x.tmp
+
+Timings for individual modules:
+
+Sum of individual times ... 8.790 sec (= 0.147 min)
+GTO integral calculation ... 2.174 sec (= 0.036 min) 24.7 %
+Spin-Orbit-Coupling Matrices ... 1.142 sec (= 0.019 min) 13.0 %
+SCF iterations ... 4.283 sec (= 0.071 min) 48.7 %
+SCF-level EPR/NMR calculation ... 1.191 sec (= 0.020 min) 13.5 %
+
+
+ $$$$$$$$$$$$$$$$ JOB NUMBER 2 $$$$$$$$$$$$$$
+
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ B 0.000000 0.000000 0.000000
+ O 1.204900 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 B 5.0000 0 10.810 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.276931018761716 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.204900 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.276931 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+ Group 2 Type O : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+
+Checking for AutoStart:
+The File: orca.gbw exists
+Trying to determine its content:
+ ... Fine, the file contains calculation information
+ ... Fine, the calculation information was read
+ ... Fine, the file contains a basis set
+ ... Fine, the basis set was read
+ ... Fine, the file contains a geometry
+ ... Fine, the geometry was read
+ ... Fine, the file contains a set of orbitals
+ ... Fine, the orbitals can be read
+ => possible old guess file was deleted
+ => GBW file was renamed to GES file
+ => GES file is set as startup file
+ => Guess is set to MORead
+ ... now leaving AutoStart
+
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 24
+ # of primitive gaussian functions ... 48
+ # of contracted shells ... 12
+ # of contracted basis functions ... 28
+ Highest angular momentum ... 2
+ Maximum contraction depth ... 5
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 30
+ # of primitive gaussian functions ... 78
+ # of contracted shells ... 26
+ # of contracted aux-basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 3
+Ratio of auxiliary to basis functions ... 2.64
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 78 of 78 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.003 sec)
+ Shell pair data done in ( 0.003 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.132 sec ( 0.002 min)
+ One electron matrix time ... 0.011 sec ( 0.000 min) = 8.4%
+ Schwartz matrix evaluation time ... 0.081 sec ( 0.001 min) = 61.1%
+ Two index repulsion integral time ... 0.004 sec ( 0.000 min) = 3.0%
+ Cholesky decomposition of V ... 0.007 sec ( 0.000 min) = 5.0%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... P86
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 74
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... UHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 2
+ Number of Electrons NEL .... 13
+ Basis Dimension Dim .... 28
+ Nuclear Repulsion ENuc .... 17.5675062926 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ Energy Change TolE .... 1.000e-08 Eh
+ 1-El. energy change .... 1.000e-05 Eh
+ DIIS Error TolErr .... 5.000e-07
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.330e-02
+Time for diagonalization ... 0.002 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.012 sec
+Total time needed ... 0.015 sec
+
+---------------------
+INITIAL GUESS: MOREAD
+---------------------
+Guess MOs are being read from file: orca.ges
+Input Geometry matches current geometry (good)
+Input basis set matches current basis set (good)
+MOs were renormalized
+MOs were reorthogonalized (Cholesky)
+ ------------------
+ INITIAL GUESS DONE ( 0.0 sec)
+ ------------------
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 21432 ( 0.0 sec)
+# of grid points (after weights+screening) ... 21329 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.2 sec
+Reduced shell lists constructed in 0.3 sec
+
+Total number of grid points ... 21329
+Total number of batches ... 335
+Average number of points per batch ... 63
+Average number of grid points per atom ... 10664
+Average number of shells per batch ... 9.31 (77.58%)
+Average number of basis functions per batch ... 22.19 (79.25%)
+Average number of large shells per batch ... 8.59 (92.30%)
+Average number of large basis fcns per batch ... 20.73 (93.41%)
+Maximum spatial batch extension ... 21.88, 23.53, 23.53 au
+Average spatial batch extension ... 3.51, 4.14, 4.08 au
+
+Time for grid setup = 0.263 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -99.9483807387 0.000000000000 0.00551373 0.00037195 0.0321722 0.7000
+ 1 -99.9486919661 -0.000311227306 0.00568988 0.00030635 0.0222540 0.7000
+ ***Turning on DIIS***
+ 2 -99.9489034476 -0.000211481583 0.01504063 0.00075501 0.0153654 0.0000
+ 3 -99.9493947217 -0.000491274036 0.00130558 0.00008755 0.0006695 0.0000
+ 4 -99.9493959426 -0.000001220923 0.00049718 0.00003985 0.0009394 0.0000
+ 5 -99.9493962441 -0.000000301543 0.00022529 0.00001670 0.0008326 0.0000
+ 6 -99.9493969252 -0.000000681040 0.00007971 0.00000421 0.0000536 0.0000
+ 7 -99.9493969339 -0.000000008757 0.00001142 0.00000077 0.0000128 0.0000
+ 8 -99.9493969344 -0.000000000464 0.00000365 0.00000028 0.0000021 0.0000
+ **** Energy Check signals convergence ****
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 9 CYCLES *
+ *****************************************************
+
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -99.94939693 Eh -2719.76136 eV
+
+Components:
+Nuclear Repulsion : 17.56750629 Eh 478.03615 eV
+Electronic Energy : -117.51690323 Eh -3197.79751 eV
+
+One Electron Energy: -170.97263305 Eh -4652.40187 eV
+Two Electron Energy: 53.45572982 Eh 1454.60436 eV
+
+Virial components:
+Potential Energy : -199.20576379 Eh -5420.66441 eV
+Kinetic Energy : 99.25636685 Eh 2700.90305 eV
+Virial Ratio : 2.00698222
+
+
+DFT components:
+N(Alpha) : 6.999997700499 electrons
+N(Beta) : 5.999997787034 electrons
+N(Total) : 12.999995487532 electrons
+E(X) : -12.140584671189 Eh
+E(C) : -0.440683661272 Eh
+E(XC) : -12.581268332460 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -5.0582e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.7883e-06 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 1.5042e-07 Tolerance : 5.0000e-09
+ Last DIIS Error ... 2.6349e-07 Tolerance : 5.0000e-07
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------------
+UHF SPIN CONTAMINATION
+----------------------
+
+Warning: in a DFT calculation there is little theoretical justification to
+ calculate <S**2> as in Hartree-Fock theory. We will do it anyways
+ but you should keep in mind that the values have only limited relevance
+
+Expectation value of <S**2> : 0.759642
+Ideal value S*(S+1) for S=0.5 : 0.750000
+Deviation : 0.009642
+
+----------------
+ORBITAL ENERGIES
+----------------
+ SPIN UP ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.799664 -511.5649
+ 1 1.0000 -6.610596 -179.8835
+ 2 1.0000 -0.905576 -24.6420
+ 3 1.0000 -0.390794 -10.6341
+ 4 1.0000 -0.336337 -9.1522
+ 5 1.0000 -0.336337 -9.1522
+ 6 1.0000 -0.303540 -8.2597
+ 7 0.0000 -0.046549 -1.2667
+ 8 0.0000 -0.046549 -1.2667
+ 9 0.0000 0.114290 3.1100
+ 10 0.0000 0.176658 4.8071
+ 11 0.0000 0.254103 6.9145
+ 12 0.0000 0.254103 6.9145
+ 13 0.0000 0.582619 15.8539
+ 14 0.0000 0.814975 22.1766
+ 15 0.0000 0.933694 25.4071
+ 16 0.0000 0.933694 25.4071
+ 17 0.0000 0.937485 25.5103
+ 18 0.0000 0.937485 25.5103
+ 19 0.0000 1.074194 29.2303
+ 20 0.0000 1.074194 29.2303
+ 21 0.0000 1.142404 31.0864
+ 22 0.0000 1.686341 45.8877
+ 23 0.0000 2.559671 69.6522
+ 24 0.0000 2.559671 69.6522
+ 25 0.0000 2.945347 80.1470
+ 26 0.0000 2.945347 80.1470
+ 27 0.0000 3.339556 90.8739
+
+ SPIN DOWN ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.800402 -511.5849
+ 1 1.0000 -6.595309 -179.4675
+ 2 1.0000 -0.904637 -24.6164
+ 3 1.0000 -0.380830 -10.3629
+ 4 1.0000 -0.333250 -9.0682
+ 5 1.0000 -0.333250 -9.0682
+ 6 0.0000 -0.195486 -5.3195
+ 7 0.0000 -0.006610 -0.1799
+ 8 0.0000 -0.006610 -0.1799
+ 9 0.0000 0.134333 3.6554
+ 10 0.0000 0.238565 6.4917
+ 11 0.0000 0.283222 7.7069
+ 12 0.0000 0.283222 7.7069
+ 13 0.0000 0.643978 17.5235
+ 14 0.0000 0.823395 22.4057
+ 15 0.0000 0.935350 25.4522
+ 16 0.0000 0.935350 25.4522
+ 17 0.0000 0.983851 26.7720
+ 18 0.0000 0.983851 26.7720
+ 19 0.0000 1.146635 31.2015
+ 20 0.0000 1.150511 31.3070
+ 21 0.0000 1.150511 31.3070
+ 22 0.0000 1.756564 47.7985
+ 23 0.0000 2.553186 69.4757
+ 24 0.0000 2.553186 69.4757
+ 25 0.0000 2.955709 80.4289
+ 26 0.0000 2.955709 80.4289
+ 27 0.0000 3.350387 91.1687
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+--------------------------------------------
+MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
+--------------------------------------------
+ 0 B : 0.005951 1.070510
+ 1 O : -0.005951 -0.070510
+Sum of atomic charges : -0.0000000
+Sum of atomic spin populations: 1.0000000
+
+-----------------------------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+-----------------------------------------------------
+CHARGE
+ 0 B s : 3.145389 s : 3.145389
+ pz : 0.511531 p : 1.760899
+ px : 0.737838
+ py : 0.511531
+ dz2 : 0.007423 d : 0.087760
+ dxz : 0.029035
+ dyz : 0.000000
+ dx2y2 : 0.022268
+ dxy : 0.029035
+ 1 O s : 3.695917 s : 3.695917
+ pz : 1.455540 p : 4.296491
+ px : 1.385411
+ py : 1.455540
+ dz2 : 0.001438 d : 0.013543
+ dxz : 0.003895
+ dyz : 0.000000
+ dx2y2 : 0.004315
+ dxy : 0.003895
+
+SPIN
+ 0 B s : 0.581995 s : 0.581995
+ pz : 0.062228 p : 0.501653
+ px : 0.377198
+ py : 0.062228
+ dz2 : -0.000047 d : -0.013138
+ dxz : -0.006474
+ dyz : 0.000000
+ dx2y2 : -0.000142
+ dxy : -0.006474
+ 1 O s : 0.004148 s : 0.004148
+ pz : -0.056023 p : -0.075532
+ px : 0.036515
+ py : -0.056023
+ dz2 : 0.000084 d : 0.000874
+ dxz : 0.000270
+ dyz : -0.000000
+ dx2y2 : 0.000251
+ dxy : 0.000270
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+-------------------------------------------
+LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
+-------------------------------------------
+ 0 B : -0.030861 1.042049
+ 1 O : 0.030861 -0.042049
+
+----------------------------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+----------------------------------------------------
+CHARGE
+ 0 B s : 2.976090 s : 2.976090
+ pz : 0.526195 p : 1.860231
+ px : 0.807840
+ py : 0.526195
+ dz2 : 0.019953 d : 0.194541
+ dxz : 0.057364
+ dyz : 0.000000
+ dx2y2 : 0.059860
+ dxy : 0.057364
+ 1 O s : 3.508649 s : 3.508649
+ pz : 1.412567 p : 4.439691
+ px : 1.614557
+ py : 1.412567
+ dz2 : 0.003263 d : 0.020798
+ dxz : 0.003874
+ dyz : 0.000000
+ dx2y2 : 0.009788
+ dxy : 0.003874
+
+SPIN
+ 0 B s : 0.550614 s : 0.550614
+ pz : 0.057778 p : 0.506863
+ px : 0.391308
+ py : 0.057778
+ dz2 : 0.000119 d : -0.015427
+ dxz : -0.007952
+ dyz : 0.000000
+ dx2y2 : 0.000358
+ dxy : -0.007952
+ 1 O s : 0.009129 s : 0.009129
+ pz : -0.050236 p : -0.052523
+ px : 0.047950
+ py : -0.050236
+ dz2 : 0.000131 d : 0.001344
+ dxz : 0.000411
+ dyz : 0.000000
+ dx2y2 : 0.000392
+ dxy : 0.000411
+
+
+ *****************************
+ * 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 B 4.9940 5.0000 0.0060 3.5587 2.6417 0.9170
+ 1 O 8.0060 8.0000 -0.0060 2.6512 2.6417 0.0094
+
+ Mayer bond orders larger than 0.1
+B( 0-B , 1-O ) : 2.6417
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Total time .... 2.550 sec
+Sum of individual times .... 2.509 sec ( 98.4%)
+
+Fock matrix formation .... 2.226 sec ( 87.3%)
+ Coulomb formation .... 1.243 sec ( 55.8% of F)
+ Split-RI-J .... 1.102 sec ( 49.5% of F)
+ XC integration .... 0.943 sec ( 42.4% of F)
+ Basis function eval. .... 0.179 sec ( 19.0% of XC)
+ Density eval. .... 0.186 sec ( 19.7% of XC)
+ XC-Functional eval. .... 0.226 sec ( 24.0% of XC)
+ XC-Potential eval. .... 0.206 sec ( 21.9% of XC)
+Diagonalization .... 0.010 sec ( 0.4%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.006 sec ( 0.2%)
+Initial guess .... 0.001 sec ( 0.0%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.003 sec ( 0.1%)
+Grid generation .... 0.263 sec ( 10.3%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -99.949396934904
+------------------------- --------------------
+
+ --->>> g-tensor requested, so NeedSOC=true
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+ (+) g-tensor
+ (+) Spin-Orbit Integrals are needed
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -1.28929 -0.00000 0.00000
+Nuclear contribution : 0.55078 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.73851 -0.00000 0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.73851
+Magnitude (Debye) : 1.87715
+
+------------------------------------------------------------------------------
+ ORCA SPIN-ORBIT COUPLING CALCULATION
+------------------------------------------------------------------------------
+
+GBW file ... orca.gbw
+Input density ... orca.scfp.tmp
+Output integrals ... orca
+Operator type ... Mean-field/Effective potential
+ One-Electron Terms ... 1
+ Coulomb Contribution ... 2
+ Exchange Contribution ... 3
+ Correlation Contribution ... 0
+ Maximum number of centers ... 4
+Setting up the integration grid ... done
+Evaluating density on the grid ... (NumEl= 12.999995) done
+Evaluating Coulomb term semi-analytically ... done
+One-Center Exchange (+SOO) ... done
+Evaluating the spin-orbit operator ... done
+Total time for SOC: 0.895
+------------------------------------------------------------------------------
+ ORCA EPR/NMR CALCULATION
+------------------------------------------------------------------------------
+
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+Spin density file ... orca.scfr.tmp
+Spin-orbit integrals ... orca
+Origin for angular momentum ... Center of electronic charge
+Coordinates of the origin ... 1.45799703 0.00000000 -0.00000000 (bohrs)
+Details of the CP(SCF) procedure:
+ Solver = POPLE
+ MaxIter = 64
+ Tolerance= 1.000e-06
+ Op-0 = 0- 6 => 7- 27
+ Op-1 = 0- 5 => 6- 27
+Multiplicity ... 2
+g-tensor ... 1
+Using LibInt in CPSCF-CP
+
+Calculating angular momentum integrals ... done
+Forming RHS of the CP-SCF equations ... done
+
+
+Forming final perturbed densities ... done
+
+Magnetic field perturbation calculated in 0.121 sec
+ Tensor is right-handed.
+
+
+-------------------
+ELECTRONIC G-MATRIX
+-------------------
+
+ The g-matrix:
+ 2.0022514 0.0000000 0.0000000
+ -0.0000000 2.0007136 0.0000000
+ 0.0000000 0.0000000 2.0007136
+
+ gel 2.0023193 2.0023193 2.0023193
+ gRMC -0.0000975 -0.0000975 -0.0000975
+ gDSO(tot) 0.0000784 0.0000784 0.0000296
+ gPSO(tot) -0.0015866 -0.0015866 0.0000000
+ ---------- ---------- ----------
+ g(tot) 2.0007136 2.0007136 2.0022514 iso= 2.0012262
+ Delta-g -0.0016056 -0.0016056 -0.0000679 iso= -0.0010931
+ Orientation:
+ X -0.0000000 -0.0000000 -1.0000000
+ Y -0.9502258 0.3115622 0.0000000
+ Z 0.3115622 0.9502258 -0.0000000
+
+Notes: (1) The principal values are square roots of the eigenvalues of gT*g
+ (2) Orientations are eigenvectors of gT*g
+ (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
+
+
+Timings for individual modules:
+
+Sum of individual times ... 3.901 sec (= 0.065 min)
+GTO integral calculation ... 0.165 sec (= 0.003 min) 4.2 %
+Spin-Orbit-Coupling Matrices ... 0.894 sec (= 0.015 min) 22.9 %
+SCF iterations ... 2.588 sec (= 0.043 min) 66.3 %
+SCF-level EPR/NMR calculation ... 0.254 sec (= 0.004 min) 6.5 %
+
+
+
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 13 seconds 569 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2723165.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.16 GB
+
+average CPU usage: 5.8 %
+
diff --git a/parser/output_files/orca3.2984805.out b/parser/output_files/orca3.2984805.out
new file mode 100644
index 0000000000000000000000000000000000000000..a29500eaa39c87c3a2b3f2f6545ee91b791b99da
--- /dev/null
+++ b/parser/output_files/orca3.2984805.out
@@ -0,0 +1,7483 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: cc-VDZ
+Cite in your paper:
+ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
+Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
+Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
+
+Your calculation utilizes polarization functions from the basis: cc-pVDZ
+Cite in your paper:
+ H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+ He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994).
+Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989).
+Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published)
+Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993).
+
+SCAN-COORDS
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+cite the ECPs for Mg [LANL(10)] as follows:
+ P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
+
+ECP parameters for Mg [LANL(10)] have been obtained from:
+ EMSL Basis Set Library
+ Feller, D., J. Comp. Chem., 17(13), 1571-1586, 1996.
+ Schuchardt, K.L., Didier, B.T., Elsethagen, T., Sun, L., Gurumoorthi, V., Chase, J., Li, J., and Windus, T.L. J. Chem. Inf. Model., 47(3), 1045-1052, 2007
+
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> # FeMg8O6 - small cluster
+| 2> ! UHF cc-pVDZ CCSD(T) TightSCF NOMAYER
+| 3> ! KDIIS
+| 4> %maxcore 14000
+| 5> %pal nprocs 8
+| 6> end
+| 7> #
+| 8> %Coords
+| 9> Ctyp xyz
+| 10> Charge 6 # Charge of Mg9O6!
+| 11> Mult 5
+| 12> Units Angs
+| 13> coords
+| 14> # FeMg8O6 Cluster:
+| 15> Ni 0.0000000 0.0000000 0.0000000
+| 16> O 2.1056141 0.0000000 0.0000000
+| 17> O -2.1056141 0.0000000 0.0000000
+| 18> O 0.0000000 2.1056141 0.0000000
+| 19> O 0.0000000 -2.1056141 0.0000000
+| 20> O 0.0000000 0.0000000 2.1056141
+| 21> O 0.0000000 0.0000000 -2.1056141
+| 22> Mg 2.1056141 2.1056141 0.0000000
+| 23> Mg 2.1056141 -2.1056141 0.0000000
+| 24> Mg -2.1056141 2.1056141 0.0000000
+| 25> Mg -2.1056141 -2.1056141 0.0000000
+| 26> Mg 2.1056141 0.0000000 2.1056141
+| 27> Mg 2.1056141 0.0000000 -2.1056141
+| 28> Mg -2.1056141 0.0000000 2.1056141
+| 29> Mg -2.1056141 0.0000000 -2.1056141
+| 30> # ECPs:
+| 31> Mg> 2 0.0000000 2.1056141 2.1056141 NewECP "LANL(10)" end
+| 32> Mg> 2 0.0000000 2.1056141 -2.1056141 NewECP "LANL(10)" end
+| 33> Mg> 2 0.0000000 -2.1056141 2.1056141 NewECP "LANL(10)" end
+| 34> Mg> 2 0.0000000 -2.1056141 -2.1056141 NewECP "LANL(10)" end
+| 35> Mg> 2 4.2112282 0.0000000 0.0000000 NewECP "LANL(10)" end
+| 36> Mg> 2 -4.2112282 0.0000000 0.0000000 NewECP "LANL(10)" end
+| 37> Mg> 2 0.0000000 4.2112282 0.0000000 NewECP "LANL(10)" end
+| 38> Mg> 2 0.0000000 -4.2112282 0.0000000 NewECP "LANL(10)" end
+| 39> Mg> 2 0.0000000 0.0000000 4.2112282 NewECP "LANL(10)" end
+| 40> Mg> 2 0.0000000 0.0000000 -4.2112282 NewECP "LANL(10)" end
+| 41> # Point Charges:
+| 42> Q -2 -8.4224564 -6.3168423 -8.4224564
+| 43> Q -2 -8.4224564 -2.1056141 -8.4224564
+| 44> Q -2 -8.4224564 2.1056141 -8.4224564
+| 45> Q -2 -8.4224564 6.3168423 -8.4224564
+| 46> Q -2 -8.4224564 -8.4224564 -6.3168423
+| 47> Q -2 -8.4224564 -4.2112282 -6.3168423
+| 48> Q -2 -8.4224564 0.0000000 -6.3168423
+| 49> Q -2 -8.4224564 4.2112282 -6.3168423
+| 50> Q -2 -8.4224564 8.4224564 -6.3168423
+| 51> Q -2 -8.4224564 -6.3168423 -4.2112282
+| 52> Q -2 -8.4224564 -2.1056141 -4.2112282
+| 53> Q -2 -8.4224564 2.1056141 -4.2112282
+| 54> Q -2 -8.4224564 6.3168423 -4.2112282
+| 55> Q -2 -8.4224564 -8.4224564 -2.1056141
+| 56> Q -2 -8.4224564 -4.2112282 -2.1056141
+| 57> Q -2 -8.4224564 0.0000000 -2.1056141
+| 58> Q -2 -8.4224564 4.2112282 -2.1056141
+| 59> Q -2 -8.4224564 8.4224564 -2.1056141
+| 60> Q -2 -8.4224564 -6.3168423 0.0000000
+| 61> Q -2 -8.4224564 -2.1056141 0.0000000
+| 62> Q -2 -8.4224564 2.1056141 0.0000000
+| 63> Q -2 -8.4224564 6.3168423 0.0000000
+| 64> Q -2 -8.4224564 -8.4224564 2.1056141
+| 65> Q -2 -8.4224564 -4.2112282 2.1056141
+| 66> Q -2 -8.4224564 0.0000000 2.1056141
+| 67> Q -2 -8.4224564 4.2112282 2.1056141
+| 68> Q -2 -8.4224564 8.4224564 2.1056141
+| 69> Q -2 -8.4224564 -6.3168423 4.2112282
+| 70> Q -2 -8.4224564 -2.1056141 4.2112282
+| 71> Q -2 -8.4224564 2.1056141 4.2112282
+| 72> Q -2 -8.4224564 6.3168423 4.2112282
+| 73> Q -2 -8.4224564 -8.4224564 6.3168423
+| 74> Q -2 -8.4224564 -4.2112282 6.3168423
+| 75> Q -2 -8.4224564 0.0000000 6.3168423
+| 76> Q -2 -8.4224564 4.2112282 6.3168423
+| 77> Q -2 -8.4224564 8.4224564 6.3168423
+| 78> Q -2 -8.4224564 -6.3168423 8.4224564
+| 79> Q -2 -8.4224564 -2.1056141 8.4224564
+| 80> Q -2 -8.4224564 2.1056141 8.4224564
+| 81> Q -2 -8.4224564 6.3168423 8.4224564
+| 82> Q -2 -6.3168423 -8.4224564 -8.4224564
+| 83> Q -2 -6.3168423 -4.2112282 -8.4224564
+| 84> Q -2 -6.3168423 0.0000000 -8.4224564
+| 85> Q -2 -6.3168423 4.2112282 -8.4224564
+| 86> Q -2 -6.3168423 8.4224564 -8.4224564
+| 87> Q -2 -6.3168423 -6.3168423 -6.3168423
+| 88> Q -2 -6.3168423 -2.1056141 -6.3168423
+| 89> Q -2 -6.3168423 2.1056141 -6.3168423
+| 90> Q -2 -6.3168423 6.3168423 -6.3168423
+| 91> Q -2 -6.3168423 -8.4224564 -4.2112282
+| 92> Q -2 -6.3168423 -4.2112282 -4.2112282
+| 93> Q -2 -6.3168423 0.0000000 -4.2112282
+| 94> Q -2 -6.3168423 4.2112282 -4.2112282
+| 95> Q -2 -6.3168423 8.4224564 -4.2112282
+| 96> Q -2 -6.3168423 -6.3168423 -2.1056141
+| 97> Q -2 -6.3168423 -2.1056141 -2.1056141
+| 98> Q -2 -6.3168423 2.1056141 -2.1056141
+| 99> Q -2 -6.3168423 6.3168423 -2.1056141
+|100> Q -2 -6.3168423 -8.4224564 0.0000000
+|101> Q -2 -6.3168423 -4.2112282 0.0000000
+|102> Q -2 -6.3168423 0.0000000 0.0000000
+|103> Q -2 -6.3168423 4.2112282 0.0000000
+|104> Q -2 -6.3168423 8.4224564 0.0000000
+|105> Q -2 -6.3168423 -6.3168423 2.1056141
+|106> Q -2 -6.3168423 -2.1056141 2.1056141
+|107> Q -2 -6.3168423 2.1056141 2.1056141
+|108> Q -2 -6.3168423 6.3168423 2.1056141
+|109> Q -2 -6.3168423 -8.4224564 4.2112282
+|110> Q -2 -6.3168423 -4.2112282 4.2112282
+|111> Q -2 -6.3168423 0.0000000 4.2112282
+|112> Q -2 -6.3168423 4.2112282 4.2112282
+|113> Q -2 -6.3168423 8.4224564 4.2112282
+|114> Q -2 -6.3168423 -6.3168423 6.3168423
+|115> Q -2 -6.3168423 -2.1056141 6.3168423
+|116> Q -2 -6.3168423 2.1056141 6.3168423
+|117> Q -2 -6.3168423 6.3168423 6.3168423
+|118> Q -2 -6.3168423 -8.4224564 8.4224564
+|119> Q -2 -6.3168423 -4.2112282 8.4224564
+|120> Q -2 -6.3168423 0.0000000 8.4224564
+|121> Q -2 -6.3168423 4.2112282 8.4224564
+|122> Q -2 -6.3168423 8.4224564 8.4224564
+|123> Q -2 -4.2112282 -6.3168423 -8.4224564
+|124> Q -2 -4.2112282 -2.1056141 -8.4224564
+|125> Q -2 -4.2112282 2.1056141 -8.4224564
+|126> Q -2 -4.2112282 6.3168423 -8.4224564
+|127> Q -2 -4.2112282 -8.4224564 -6.3168423
+|128> Q -2 -4.2112282 -4.2112282 -6.3168423
+|129> Q -2 -4.2112282 0.0000000 -6.3168423
+|130> Q -2 -4.2112282 4.2112282 -6.3168423
+|131> Q -2 -4.2112282 8.4224564 -6.3168423
+|132> Q -2 -4.2112282 -6.3168423 -4.2112282
+|133> Q -2 -4.2112282 -2.1056141 -4.2112282
+|134> Q -2 -4.2112282 2.1056141 -4.2112282
+|135> Q -2 -4.2112282 6.3168423 -4.2112282
+|136> Q -2 -4.2112282 -8.4224564 -2.1056141
+|137> Q -2 -4.2112282 -4.2112282 -2.1056141
+|138> Q -2 -4.2112282 0.0000000 -2.1056141
+|139> Q -2 -4.2112282 4.2112282 -2.1056141
+|140> Q -2 -4.2112282 8.4224564 -2.1056141
+|141> Q -2 -4.2112282 -6.3168423 0.0000000
+|142> Q -2 -4.2112282 -2.1056141 0.0000000
+|143> Q -2 -4.2112282 2.1056141 0.0000000
+|144> Q -2 -4.2112282 6.3168423 0.0000000
+|145> Q -2 -4.2112282 -8.4224564 2.1056141
+|146> Q -2 -4.2112282 -4.2112282 2.1056141
+|147> Q -2 -4.2112282 0.0000000 2.1056141
+|148> Q -2 -4.2112282 4.2112282 2.1056141
+|149> Q -2 -4.2112282 8.4224564 2.1056141
+|150> Q -2 -4.2112282 -6.3168423 4.2112282
+|151> Q -2 -4.2112282 -2.1056141 4.2112282
+|152> Q -2 -4.2112282 2.1056141 4.2112282
+|153> Q -2 -4.2112282 6.3168423 4.2112282
+|154> Q -2 -4.2112282 -8.4224564 6.3168423
+|155> Q -2 -4.2112282 -4.2112282 6.3168423
+|156> Q -2 -4.2112282 0.0000000 6.3168423
+|157> Q -2 -4.2112282 4.2112282 6.3168423
+|158> Q -2 -4.2112282 8.4224564 6.3168423
+|159> Q -2 -4.2112282 -6.3168423 8.4224564
+|160> Q -2 -4.2112282 -2.1056141 8.4224564
+|161> Q -2 -4.2112282 2.1056141 8.4224564
+|162> Q -2 -4.2112282 6.3168423 8.4224564
+|163> Q -2 -2.1056141 -8.4224564 -8.4224564
+|164> Q -2 -2.1056141 -4.2112282 -8.4224564
+|165> Q -2 -2.1056141 0.0000000 -8.4224564
+|166> Q -2 -2.1056141 4.2112282 -8.4224564
+|167> Q -2 -2.1056141 8.4224564 -8.4224564
+|168> Q -2 -2.1056141 -6.3168423 -6.3168423
+|169> Q -2 -2.1056141 -2.1056141 -6.3168423
+|170> Q -2 -2.1056141 2.1056141 -6.3168423
+|171> Q -2 -2.1056141 6.3168423 -6.3168423
+|172> Q -2 -2.1056141 -8.4224564 -4.2112282
+|173> Q -2 -2.1056141 -4.2112282 -4.2112282
+|174> Q -2 -2.1056141 0.0000000 -4.2112282
+|175> Q -2 -2.1056141 4.2112282 -4.2112282
+|176> Q -2 -2.1056141 8.4224564 -4.2112282
+|177> Q -2 -2.1056141 -6.3168423 -2.1056141
+|178> Q -2 -2.1056141 -2.1056141 -2.1056141
+|179> Q -2 -2.1056141 2.1056141 -2.1056141
+|180> Q -2 -2.1056141 6.3168423 -2.1056141
+|181> Q -2 -2.1056141 -8.4224564 0.0000000
+|182> Q -2 -2.1056141 -4.2112282 0.0000000
+|183> Q -2 -2.1056141 4.2112282 0.0000000
+|184> Q -2 -2.1056141 8.4224564 0.0000000
+|185> Q -2 -2.1056141 -6.3168423 2.1056141
+|186> Q -2 -2.1056141 -2.1056141 2.1056141
+|187> Q -2 -2.1056141 2.1056141 2.1056141
+|188> Q -2 -2.1056141 6.3168423 2.1056141
+|189> Q -2 -2.1056141 -8.4224564 4.2112282
+|190> Q -2 -2.1056141 -4.2112282 4.2112282
+|191> Q -2 -2.1056141 0.0000000 4.2112282
+|192> Q -2 -2.1056141 4.2112282 4.2112282
+|193> Q -2 -2.1056141 8.4224564 4.2112282
+|194> Q -2 -2.1056141 -6.3168423 6.3168423
+|195> Q -2 -2.1056141 -2.1056141 6.3168423
+|196> Q -2 -2.1056141 2.1056141 6.3168423
+|197> Q -2 -2.1056141 6.3168423 6.3168423
+|198> Q -2 -2.1056141 -8.4224564 8.4224564
+|199> Q -2 -2.1056141 -4.2112282 8.4224564
+|200> Q -2 -2.1056141 0.0000000 8.4224564
+|201> Q -2 -2.1056141 4.2112282 8.4224564
+|202> Q -2 -2.1056141 8.4224564 8.4224564
+|203> Q -2 0.0000000 -6.3168423 -8.4224564
+|204> Q -2 0.0000000 -2.1056141 -8.4224564
+|205> Q -2 0.0000000 2.1056141 -8.4224564
+|206> Q -2 0.0000000 6.3168423 -8.4224564
+|207> Q -2 0.0000000 -8.4224564 -6.3168423
+|208> Q -2 0.0000000 -4.2112282 -6.3168423
+|209> Q -2 0.0000000 0.0000000 -6.3168423
+|210> Q -2 0.0000000 4.2112282 -6.3168423
+|211> Q -2 0.0000000 8.4224564 -6.3168423
+|212> Q -2 0.0000000 -6.3168423 -4.2112282
+|213> Q -2 0.0000000 -2.1056141 -4.2112282
+|214> Q -2 0.0000000 2.1056141 -4.2112282
+|215> Q -2 0.0000000 6.3168423 -4.2112282
+|216> Q -2 0.0000000 -8.4224564 -2.1056141
+|217> Q -2 0.0000000 -4.2112282 -2.1056141
+|218> Q -2 0.0000000 4.2112282 -2.1056141
+|219> Q -2 0.0000000 8.4224564 -2.1056141
+|220> Q -2 0.0000000 -6.3168423 0.0000000
+|221> Q -2 0.0000000 6.3168423 0.0000000
+|222> Q -2 0.0000000 -8.4224564 2.1056141
+|223> Q -2 0.0000000 -4.2112282 2.1056141
+|224> Q -2 0.0000000 4.2112282 2.1056141
+|225> Q -2 0.0000000 8.4224564 2.1056141
+|226> Q -2 0.0000000 -6.3168423 4.2112282
+|227> Q -2 0.0000000 -2.1056141 4.2112282
+|228> Q -2 0.0000000 2.1056141 4.2112282
+|229> Q -2 0.0000000 6.3168423 4.2112282
+|230> Q -2 0.0000000 -8.4224564 6.3168423
+|231> Q -2 0.0000000 -4.2112282 6.3168423
+|232> Q -2 0.0000000 0.0000000 6.3168423
+|233> Q -2 0.0000000 4.2112282 6.3168423
+|234> Q -2 0.0000000 8.4224564 6.3168423
+|235> Q -2 0.0000000 -6.3168423 8.4224564
+|236> Q -2 0.0000000 -2.1056141 8.4224564
+|237> Q -2 0.0000000 2.1056141 8.4224564
+|238> Q -2 0.0000000 6.3168423 8.4224564
+|239> Q -2 2.1056141 -8.4224564 -8.4224564
+|240> Q -2 2.1056141 -4.2112282 -8.4224564
+|241> Q -2 2.1056141 0.0000000 -8.4224564
+|242> Q -2 2.1056141 4.2112282 -8.4224564
+|243> Q -2 2.1056141 8.4224564 -8.4224564
+|244> Q -2 2.1056141 -6.3168423 -6.3168423
+|245> Q -2 2.1056141 -2.1056141 -6.3168423
+|246> Q -2 2.1056141 2.1056141 -6.3168423
+|247> Q -2 2.1056141 6.3168423 -6.3168423
+|248> Q -2 2.1056141 -8.4224564 -4.2112282
+|249> Q -2 2.1056141 -4.2112282 -4.2112282
+|250> Q -2 2.1056141 0.0000000 -4.2112282
+|251> Q -2 2.1056141 4.2112282 -4.2112282
+|252> Q -2 2.1056141 8.4224564 -4.2112282
+|253> Q -2 2.1056141 -6.3168423 -2.1056141
+|254> Q -2 2.1056141 -2.1056141 -2.1056141
+|255> Q -2 2.1056141 2.1056141 -2.1056141
+|256> Q -2 2.1056141 6.3168423 -2.1056141
+|257> Q -2 2.1056141 -8.4224564 0.0000000
+|258> Q -2 2.1056141 -4.2112282 0.0000000
+|259> Q -2 2.1056141 4.2112282 0.0000000
+|260> Q -2 2.1056141 8.4224564 0.0000000
+|261> Q -2 2.1056141 -6.3168423 2.1056141
+|262> Q -2 2.1056141 -2.1056141 2.1056141
+|263> Q -2 2.1056141 2.1056141 2.1056141
+|264> Q -2 2.1056141 6.3168423 2.1056141
+|265> Q -2 2.1056141 -8.4224564 4.2112282
+|266> Q -2 2.1056141 -4.2112282 4.2112282
+|267> Q -2 2.1056141 0.0000000 4.2112282
+|268> Q -2 2.1056141 4.2112282 4.2112282
+|269> Q -2 2.1056141 8.4224564 4.2112282
+|270> Q -2 2.1056141 -6.3168423 6.3168423
+|271> Q -2 2.1056141 -2.1056141 6.3168423
+|272> Q -2 2.1056141 2.1056141 6.3168423
+|273> Q -2 2.1056141 6.3168423 6.3168423
+|274> Q -2 2.1056141 -8.4224564 8.4224564
+|275> Q -2 2.1056141 -4.2112282 8.4224564
+|276> Q -2 2.1056141 0.0000000 8.4224564
+|277> Q -2 2.1056141 4.2112282 8.4224564
+|278> Q -2 2.1056141 8.4224564 8.4224564
+|279> Q -2 4.2112282 -6.3168423 -8.4224564
+|280> Q -2 4.2112282 -2.1056141 -8.4224564
+|281> Q -2 4.2112282 2.1056141 -8.4224564
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+|633> Q 2 4.2112282 6.3168423 -6.3168423
+|634> Q 2 4.2112282 -8.4224564 -4.2112282
+|635> Q 2 4.2112282 -4.2112282 -4.2112282
+|636> Q 2 4.2112282 0.0000000 -4.2112282
+|637> Q 2 4.2112282 4.2112282 -4.2112282
+|638> Q 2 4.2112282 8.4224564 -4.2112282
+|639> Q 2 4.2112282 -6.3168423 -2.1056141
+|640> Q 2 4.2112282 -2.1056141 -2.1056141
+|641> Q 2 4.2112282 2.1056141 -2.1056141
+|642> Q 2 4.2112282 6.3168423 -2.1056141
+|643> Q 2 4.2112282 -8.4224564 0.0000000
+|644> Q 2 4.2112282 -4.2112282 0.0000000
+|645> Q 2 4.2112282 4.2112282 0.0000000
+|646> Q 2 4.2112282 8.4224564 0.0000000
+|647> Q 2 4.2112282 -6.3168423 2.1056141
+|648> Q 2 4.2112282 -2.1056141 2.1056141
+|649> Q 2 4.2112282 2.1056141 2.1056141
+|650> Q 2 4.2112282 6.3168423 2.1056141
+|651> Q 2 4.2112282 -8.4224564 4.2112282
+|652> Q 2 4.2112282 -4.2112282 4.2112282
+|653> Q 2 4.2112282 0.0000000 4.2112282
+|654> Q 2 4.2112282 4.2112282 4.2112282
+|655> Q 2 4.2112282 8.4224564 4.2112282
+|656> Q 2 4.2112282 -6.3168423 6.3168423
+|657> Q 2 4.2112282 -2.1056141 6.3168423
+|658> Q 2 4.2112282 2.1056141 6.3168423
+|659> Q 2 4.2112282 6.3168423 6.3168423
+|660> Q 2 4.2112282 -8.4224564 8.4224564
+|661> Q 2 4.2112282 -4.2112282 8.4224564
+|662> Q 2 4.2112282 0.0000000 8.4224564
+|663> Q 2 4.2112282 4.2112282 8.4224564
+|664> Q 2 4.2112282 8.4224564 8.4224564
+|665> Q 2 6.3168423 -6.3168423 -8.4224564
+|666> Q 2 6.3168423 -2.1056141 -8.4224564
+|667> Q 2 6.3168423 2.1056141 -8.4224564
+|668> Q 2 6.3168423 6.3168423 -8.4224564
+|669> Q 2 6.3168423 -8.4224564 -6.3168423
+|670> Q 2 6.3168423 -4.2112282 -6.3168423
+|671> Q 2 6.3168423 0.0000000 -6.3168423
+|672> Q 2 6.3168423 4.2112282 -6.3168423
+|673> Q 2 6.3168423 8.4224564 -6.3168423
+|674> Q 2 6.3168423 -6.3168423 -4.2112282
+|675> Q 2 6.3168423 -2.1056141 -4.2112282
+|676> Q 2 6.3168423 2.1056141 -4.2112282
+|677> Q 2 6.3168423 6.3168423 -4.2112282
+|678> Q 2 6.3168423 -8.4224564 -2.1056141
+|679> Q 2 6.3168423 -4.2112282 -2.1056141
+|680> Q 2 6.3168423 0.0000000 -2.1056141
+|681> Q 2 6.3168423 4.2112282 -2.1056141
+|682> Q 2 6.3168423 8.4224564 -2.1056141
+|683> Q 2 6.3168423 -6.3168423 0.0000000
+|684> Q 2 6.3168423 -2.1056141 0.0000000
+|685> Q 2 6.3168423 2.1056141 0.0000000
+|686> Q 2 6.3168423 6.3168423 0.0000000
+|687> Q 2 6.3168423 -8.4224564 2.1056141
+|688> Q 2 6.3168423 -4.2112282 2.1056141
+|689> Q 2 6.3168423 0.0000000 2.1056141
+|690> Q 2 6.3168423 4.2112282 2.1056141
+|691> Q 2 6.3168423 8.4224564 2.1056141
+|692> Q 2 6.3168423 -6.3168423 4.2112282
+|693> Q 2 6.3168423 -2.1056141 4.2112282
+|694> Q 2 6.3168423 2.1056141 4.2112282
+|695> Q 2 6.3168423 6.3168423 4.2112282
+|696> Q 2 6.3168423 -8.4224564 6.3168423
+|697> Q 2 6.3168423 -4.2112282 6.3168423
+|698> Q 2 6.3168423 0.0000000 6.3168423
+|699> Q 2 6.3168423 4.2112282 6.3168423
+|700> Q 2 6.3168423 8.4224564 6.3168423
+|701> Q 2 6.3168423 -6.3168423 8.4224564
+|702> Q 2 6.3168423 -2.1056141 8.4224564
+|703> Q 2 6.3168423 2.1056141 8.4224564
+|704> Q 2 6.3168423 6.3168423 8.4224564
+|705> Q 2 8.4224564 -8.4224564 -8.4224564
+|706> Q 2 8.4224564 -4.2112282 -8.4224564
+|707> Q 2 8.4224564 0.0000000 -8.4224564
+|708> Q 2 8.4224564 4.2112282 -8.4224564
+|709> Q 2 8.4224564 8.4224564 -8.4224564
+|710> Q 2 8.4224564 -6.3168423 -6.3168423
+|711> Q 2 8.4224564 -2.1056141 -6.3168423
+|712> Q 2 8.4224564 2.1056141 -6.3168423
+|713> Q 2 8.4224564 6.3168423 -6.3168423
+|714> Q 2 8.4224564 -8.4224564 -4.2112282
+|715> Q 2 8.4224564 -4.2112282 -4.2112282
+|716> Q 2 8.4224564 0.0000000 -4.2112282
+|717> Q 2 8.4224564 4.2112282 -4.2112282
+|718> Q 2 8.4224564 8.4224564 -4.2112282
+|719> Q 2 8.4224564 -6.3168423 -2.1056141
+|720> Q 2 8.4224564 -2.1056141 -2.1056141
+|721> Q 2 8.4224564 2.1056141 -2.1056141
+|722> Q 2 8.4224564 6.3168423 -2.1056141
+|723> Q 2 8.4224564 -8.4224564 0.0000000
+|724> Q 2 8.4224564 -4.2112282 0.0000000
+|725> Q 2 8.4224564 0.0000000 0.0000000
+|726> Q 2 8.4224564 4.2112282 0.0000000
+|727> Q 2 8.4224564 8.4224564 0.0000000
+|728> Q 2 8.4224564 -6.3168423 2.1056141
+|729> Q 2 8.4224564 -2.1056141 2.1056141
+|730> Q 2 8.4224564 2.1056141 2.1056141
+|731> Q 2 8.4224564 6.3168423 2.1056141
+|732> Q 2 8.4224564 -8.4224564 4.2112282
+|733> Q 2 8.4224564 -4.2112282 4.2112282
+|734> Q 2 8.4224564 0.0000000 4.2112282
+|735> Q 2 8.4224564 4.2112282 4.2112282
+|736> Q 2 8.4224564 8.4224564 4.2112282
+|737> Q 2 8.4224564 -6.3168423 6.3168423
+|738> Q 2 8.4224564 -2.1056141 6.3168423
+|739> Q 2 8.4224564 2.1056141 6.3168423
+|740> Q 2 8.4224564 6.3168423 6.3168423
+|741> Q 2 8.4224564 -8.4224564 8.4224564
+|742> Q 2 8.4224564 -4.2112282 8.4224564
+|743> Q 2 8.4224564 0.0000000 8.4224564
+|744> Q 2 8.4224564 4.2112282 8.4224564
+|745> Q 2 8.4224564 8.4224564 8.4224564
+|746> end
+|747> end
+|748>
+|749> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ Ni 0.000000 0.000000 0.000000
+ O 2.105614 0.000000 0.000000
+ O -2.105614 0.000000 0.000000
+ O 0.000000 2.105614 0.000000
+ O 0.000000 -2.105614 0.000000
+ O 0.000000 0.000000 2.105614
+ O 0.000000 0.000000 -2.105614
+ Mg 2.105614 2.105614 0.000000
+ Mg 2.105614 -2.105614 0.000000
+ Mg -2.105614 2.105614 0.000000
+ Mg -2.105614 -2.105614 0.000000
+ Mg 2.105614 0.000000 2.105614
+ Mg 2.105614 0.000000 -2.105614
+ Mg -2.105614 0.000000 2.105614
+ Mg -2.105614 0.000000 -2.105614
+ Mg> 0.000000 2.105614 2.105614
+ Mg> 0.000000 2.105614 -2.105614
+ Mg> 0.000000 -2.105614 2.105614
+ Mg> 0.000000 -2.105614 -2.105614
+ Mg> 4.211228 0.000000 0.000000
+ Mg> -4.211228 0.000000 0.000000
+ Mg> 0.000000 4.211228 0.000000
+ Mg> 0.000000 -4.211228 0.000000
+ Mg> 0.000000 0.000000 4.211228
+ Mg> 0.000000 0.000000 -4.211228
+ Q -8.422456 -6.316842 -8.422456
+ Q -8.422456 -2.105614 -8.422456
+ Q -8.422456 2.105614 -8.422456
+ Q -8.422456 6.316842 -8.422456
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+* core charge reduced due to ECP
+> coreless ECP center with (optional) point charge
+
+--------------------------------
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+ Q 343 338 298 3.979034 90.000 215.264
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 4 groups of distinct atoms
+
+ Group 1 Type Ni : 96s61p15d2f contracted to 6s5p3d1f pattern {19191919191/151515151/771/2}
+ Group 2 Type O : 17s4p1d contracted to 3s2p1d pattern {881/31/1}
+ Group 3 Type Mg : 34s15p1d contracted to 4s3p1d pattern {1111111/771/1}
+ Group 4 Type Q,> : contracted to pattern {}
+
+Atom 0Ni basis set group => 1
+Atom 1O basis set group => 2
+Atom 2O basis set group => 2
+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
+Atom 5O basis set group => 2
+Atom 6O basis set group => 2
+Atom 7Mg basis set group => 3
+Atom 8Mg basis set group => 3
+Atom 9Mg basis set group => 3
+Atom 10Mg basis set group => 3
+Atom 11Mg basis set group => 3
+Atom 12Mg basis set group => 3
+Atom 13Mg basis set group => 3
+Atom 14Mg basis set group => 3
+Atom 15Mg> basis set group => 4
+Atom 16Mg> basis set group => 4
+Atom 17Mg> basis set group => 4
+Atom 18Mg> basis set group => 4
+Atom 19Mg> basis set group => 4
+Atom 20Mg> basis set group => 4
+Atom 21Mg> basis set group => 4
+Atom 22Mg> basis set group => 4
+Atom 23Mg> basis set group => 4
+Atom 24Mg> basis set group => 4
+Atom 25Q basis set group => 4
+Atom 26Q basis set group => 4
+Atom 27Q basis set group => 4
+Atom 28Q basis set group => 4
+Atom 29Q basis set group => 4
+Atom 30Q basis set group => 4
+Atom 31Q basis set group => 4
+Atom 32Q basis set group => 4
+Atom 33Q basis set group => 4
+Atom 34Q basis set group => 4
+Atom 35Q basis set group => 4
+Atom 36Q basis set group => 4
+Atom 37Q basis set group => 4
+Atom 38Q basis set group => 4
+Atom 39Q basis set group => 4
+Atom 40Q basis set group => 4
+Atom 41Q basis set group => 4
+Atom 42Q basis set group => 4
+Atom 43Q basis set group => 4
+Atom 44Q basis set group => 4
+Atom 45Q basis set group => 4
+Atom 46Q basis set group => 4
+Atom 47Q basis set group => 4
+Atom 48Q basis set group => 4
+Atom 49Q basis set group => 4
+Atom 50Q basis set group => 4
+Atom 51Q basis set group => 4
+Atom 52Q basis set group => 4
+Atom 53Q basis set group => 4
+Atom 54Q basis set group => 4
+Atom 55Q basis set group => 4
+Atom 56Q basis set group => 4
+Atom 57Q basis set group => 4
+Atom 58Q basis set group => 4
+Atom 59Q basis set group => 4
+Atom 60Q basis set group => 4
+Atom 61Q basis set group => 4
+Atom 62Q basis set group => 4
+Atom 63Q basis set group => 4
+Atom 64Q basis set group => 4
+Atom 65Q basis set group => 4
+Atom 66Q basis set group => 4
+Atom 67Q basis set group => 4
+Atom 68Q basis set group => 4
+Atom 69Q basis set group => 4
+Atom 70Q basis set group => 4
+Atom 71Q basis set group => 4
+Atom 72Q basis set group => 4
+Atom 73Q basis set group => 4
+Atom 74Q basis set group => 4
+Atom 75Q basis set group => 4
+Atom 76Q basis set group => 4
+Atom 77Q basis set group => 4
+Atom 78Q basis set group => 4
+Atom 79Q basis set group => 4
+Atom 80Q basis set group => 4
+Atom 81Q basis set group => 4
+Atom 82Q basis set group => 4
+Atom 83Q basis set group => 4
+Atom 84Q basis set group => 4
+Atom 85Q basis set group => 4
+Atom 86Q basis set group => 4
+Atom 87Q basis set group => 4
+Atom 88Q basis set group => 4
+Atom 89Q basis set group => 4
+Atom 90Q basis set group => 4
+Atom 91Q basis set group => 4
+Atom 92Q basis set group => 4
+Atom 93Q basis set group => 4
+Atom 94Q basis set group => 4
+Atom 95Q basis set group => 4
+Atom 96Q basis set group => 4
+Atom 97Q basis set group => 4
+Atom 98Q basis set group => 4
+Atom 99Q basis set group => 4
+Atom 100Q basis set group => 4
+Atom 101Q basis set group => 4
+Atom 102Q basis set group => 4
+Atom 103Q basis set group => 4
+Atom 104Q basis set group => 4
+Atom 105Q basis set group => 4
+Atom 106Q basis set group => 4
+Atom 107Q basis set group => 4
+Atom 108Q basis set group => 4
+Atom 109Q basis set group => 4
+Atom 110Q basis set group => 4
+Atom 111Q basis set group => 4
+Atom 112Q basis set group => 4
+Atom 113Q basis set group => 4
+Atom 114Q basis set group => 4
+Atom 115Q basis set group => 4
+Atom 116Q basis set group => 4
+Atom 117Q basis set group => 4
+Atom 118Q basis set group => 4
+Atom 119Q basis set group => 4
+Atom 120Q basis set group => 4
+Atom 121Q basis set group => 4
+Atom 122Q basis set group => 4
+Atom 123Q basis set group => 4
+Atom 124Q basis set group => 4
+Atom 125Q basis set group => 4
+Atom 126Q basis set group => 4
+Atom 127Q basis set group => 4
+Atom 128Q basis set group => 4
+Atom 129Q basis set group => 4
+Atom 130Q basis set group => 4
+Atom 131Q basis set group => 4
+Atom 132Q basis set group => 4
+Atom 133Q basis set group => 4
+Atom 134Q basis set group => 4
+Atom 135Q basis set group => 4
+Atom 136Q basis set group => 4
+Atom 137Q basis set group => 4
+Atom 138Q basis set group => 4
+Atom 139Q basis set group => 4
+Atom 140Q basis set group => 4
+Atom 141Q basis set group => 4
+Atom 142Q basis set group => 4
+Atom 143Q basis set group => 4
+Atom 144Q basis set group => 4
+Atom 145Q basis set group => 4
+Atom 146Q basis set group => 4
+Atom 147Q basis set group => 4
+Atom 148Q basis set group => 4
+Atom 149Q basis set group => 4
+Atom 150Q basis set group => 4
+Atom 151Q basis set group => 4
+Atom 152Q basis set group => 4
+Atom 153Q basis set group => 4
+Atom 154Q basis set group => 4
+Atom 155Q basis set group => 4
+Atom 156Q basis set group => 4
+Atom 157Q basis set group => 4
+Atom 158Q basis set group => 4
+Atom 159Q basis set group => 4
+Atom 160Q basis set group => 4
+Atom 161Q basis set group => 4
+Atom 162Q basis set group => 4
+Atom 163Q basis set group => 4
+Atom 164Q basis set group => 4
+Atom 165Q basis set group => 4
+Atom 166Q basis set group => 4
+Atom 167Q basis set group => 4
+Atom 168Q basis set group => 4
+Atom 169Q basis set group => 4
+Atom 170Q basis set group => 4
+Atom 171Q basis set group => 4
+Atom 172Q basis set group => 4
+Atom 173Q basis set group => 4
+Atom 174Q basis set group => 4
+Atom 175Q basis set group => 4
+Atom 176Q basis set group => 4
+Atom 177Q basis set group => 4
+Atom 178Q basis set group => 4
+Atom 179Q basis set group => 4
+Atom 180Q basis set group => 4
+Atom 181Q basis set group => 4
+Atom 182Q basis set group => 4
+Atom 183Q basis set group => 4
+Atom 184Q basis set group => 4
+Atom 185Q basis set group => 4
+Atom 186Q basis set group => 4
+Atom 187Q basis set group => 4
+Atom 188Q basis set group => 4
+Atom 189Q basis set group => 4
+Atom 190Q basis set group => 4
+Atom 191Q basis set group => 4
+Atom 192Q basis set group => 4
+Atom 193Q basis set group => 4
+Atom 194Q basis set group => 4
+Atom 195Q basis set group => 4
+Atom 196Q basis set group => 4
+Atom 197Q basis set group => 4
+Atom 198Q basis set group => 4
+Atom 199Q basis set group => 4
+Atom 200Q basis set group => 4
+Atom 201Q basis set group => 4
+Atom 202Q basis set group => 4
+Atom 203Q basis set group => 4
+Atom 204Q basis set group => 4
+Atom 205Q basis set group => 4
+Atom 206Q basis set group => 4
+Atom 207Q basis set group => 4
+Atom 208Q basis set group => 4
+Atom 209Q basis set group => 4
+Atom 210Q basis set group => 4
+Atom 211Q basis set group => 4
+Atom 212Q basis set group => 4
+Atom 213Q basis set group => 4
+Atom 214Q basis set group => 4
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+
+-------------------------
+ECP PARAMETER INFORMATION
+-------------------------
+
+ Group 1, Type Mg ECP LANL(10) (replacing 10 core electrons, lmax=2)
+
+Atom 15Mg> ECP group => 1
+Atom 16Mg> ECP group => 1
+Atom 17Mg> ECP group => 1
+Atom 18Mg> ECP group => 1
+Atom 19Mg> ECP group => 1
+Atom 20Mg> ECP group => 1
+Atom 21Mg> ECP group => 1
+Atom 22Mg> ECP group => 1
+Atom 23Mg> ECP group => 1
+Atom 24Mg> ECP group => 1
+
+
+
+
+ ************************************************************
+ * Program running with 8 parallel MPI-processes *
+ * working on a common directory *
+ ************************************************************
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 706
+ # of primitive gaussian functions ... 1244
+ # of contracted shell ... 115
+ # of contracted basis functions ... 271
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 19
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals
+ ECP integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.015 sec)
+
+ ************************************************************
+ * Shut down parallel processing *
+ ************************************************************
+
+
+ ************************************************************
+ * Program running with 8 parallel MPI-processes *
+ * working on a common directory *
+ ************************************************************
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Ab initio Hamiltonian Method .... Hartree-Fock(GTOs)
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... UHF
+ Total Charge Charge .... 6
+ Multiplicity Mult .... 5
+ Number of Electrons NEL .... 166
+ Basis Dimension Dim .... 271
+ Nuclear Repulsion ENuc .... 1534.3320070570 Eh
+
+Convergence Acceleration:
+ DIIS CNVDIIS .... off
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... off
+ Level Shifting CNVShift .... off
+ Zerner damping CNVZerner .... off
+ Static damping CNVDamp .... off
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny DirectResetFreq .... 20
+ Integral Threshold Thresh .... 2.500e-11 Eh
+ Primitive CutOff TCut .... 2.500e-12 Eh
+
+Convergence Tolerance:
+ Convergence Check Mode ConvCheckMode .... All-Criteria
+ Energy Change TolE .... 1.000e-08 Eh
+ Max Density Change TolMaxP .... 1.000e-07
+ RMS Density Change TolRMSP .... 5.000e-09
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 3.523e-04
+Time for diagonalization ... 0.073 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.035 sec
+Total time needed ... 0.108 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 594860 ( 0.1 sec)
+# of grid points (after weights+screening) ... 447690 ( 264.6 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.2 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 1.4 sec
+
+Total number of grid points ... 447690
+Total number of batches ... 7464
+Average number of points per batch ... 59
+Average number of grid points per atom ... 614
+Average number of shells per batch ... 41.21 (35.84%)
+Average number of basis functions per batch ... 95.41 (35.21%)
+Average number of large shells per batch ... 29.36 (71.25%)
+Average number of large basis fcns per batch ... 71.79 (75.24%)
+Maximum spatial batch extension ... 14.95, 14.95, 14.95 au
+Average spatial batch extension ... 0.30, 0.26, 0.26 au
+
+Time for grid setup = 266.423 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.5 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.7 sec)
+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 ( 268.0 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm
+ *** Starting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ ****Turning on KDIIS(Cayley)****
+ 0 -4162.2208126261 0.000000000000 0.15417802 0.00150923 0.2109664 0.149156754
+ 1 -4162.7133514478 -0.492538821685 0.45954404 0.00308225 0.1812577 0.120959337
+ 2 -4163.0804402113 -0.367088763469 0.45289932 0.00494650 0.1469019 0.097189536
+ 3 -4163.5089091815 -0.428468970200 0.50103431 0.00813778 0.1118897 0.062033305
+ 4 -4163.8693920217 -0.360482840184 0.05767511 0.00124794 0.0407201 0.012258426
+ 5 -4163.8997922691 -0.030400247412 0.03119633 0.00094608 0.0267457 0.005804616
+ 6 -4163.9107236725 -0.010931403432 0.01101647 0.00017222 0.0095837 0.003554677
+ 7 -4163.9121293119 -0.001405639374 0.01212321 0.00013640 0.0070634 0.002145257
+ 8 -4163.9130053610 -0.000876049158 0.00933076 0.00011660 0.0055726 0.001118415
+ 9 -4163.9133915496 -0.000386188542 0.00421818 0.00005824 0.0021301 0.000628857
+ 10 -4163.9134581251 -0.000066575506 0.00233591 0.00002791 0.0009587 0.000266404
+ 11 -4163.9134729926 -0.000014867483 0.00123029 0.00001778 0.0010562 0.000194477
+ 12 -4163.9134790774 -0.000006084777 0.00199771 0.00003078 0.0007330 0.000114591
+ 13 -4163.9134849723 -0.000005894966 0.00193502 0.00003598 0.0004776 0.000079731
+ 14 -4163.9134883674 -0.000003395113 0.00162476 0.00002964 0.0002994 0.000064227
+ 15 -4163.9134897950 -0.000001427611 0.00220483 0.00004015 0.0001990 0.000051781
+ 16 -4163.9134906321 -0.000000837084 0.00074382 0.00001400 0.0001002 0.000033064
+ 17 -4163.9134907529 -0.000000120741 0.00112392 0.00002069 0.0001037 0.000019477
+ 18 -4163.9134908649 -0.000000112012 0.00085211 0.00001597 0.0001173 0.000014082
+ 19 -4163.9134909403 -0.000000075430 0.00017566 0.00000330 0.0001260 0.000012833
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ ***Energy convergence achieved***
+ 20 -4163.9134909437 -0.000000003435 0.00007972 0.00000150 0.0001285 0.000012748
+ 21 -4163.9134909547 -0.000000010969 0.00004038 0.00000076 0.0001295 0.000012689
+ ***Energy convergence achieved***
+ 22 -4163.9134909621 -0.000000007385 0.00167282 0.00003159 0.0001299 0.000012500
+ 23 -4163.9134908124 0.000000149658 0.00369932 0.00006994 0.0001042 0.000010738
+ 24 -4163.9134905518 0.000000260628 0.00022642 0.00000337 0.0000278 0.000006931
+ ***Energy convergence achieved***
+ 25 -4163.9134905473 0.000000004540 0.00088568 0.00001678 0.0000257 0.000002834
+ 26 -4163.9134905642 -0.000000016979 0.00629554 0.00011943 0.0000256 0.000002729
+ 27 -4163.9134906804 -0.000000116182 0.00856557 0.00016239 0.0000252 0.000003031
+ 28 -4163.9134908343 -0.000000153824 0.02128411 0.00040268 0.0000246 0.000004172
+ 29 -4163.9134912075 -0.000000373234 0.06576416 0.00123779 0.0000232 0.000005649
+ 30 -4163.9134922508 -0.000001043287 0.06742934 0.00126091 0.0000344 0.000008024
+ 31 -4163.9134931460 -0.000000895269 0.07084583 0.00131830 0.0000505 0.000008640
+ 32 -4163.9134939135 -0.000000767489 0.02259850 0.00041954 0.0000683 0.000008470
+ 33 -4163.9134941316 -0.000000218073 0.01629166 0.00030224 0.0000750 0.000007876
+ 34 -4163.9134942854 -0.000000153775 0.00208125 0.00003855 0.0000806 0.000007956
+ 35 -4163.9134943260 -0.000000040581 0.00107090 0.00001986 0.0000826 0.000007802
+ 36 -4163.9134943403 -0.000000014365 0.00334084 0.00006194 0.0000832 0.000007781
+ 37 -4163.9134943519 -0.000000011579 0.00176034 0.00003261 0.0000831 0.000007763
+ 38 -4163.9134943391 0.000000012853 0.01156520 0.00021440 0.0000818 0.000007711
+ 39 -4163.9134943975 -0.000000058467 0.04001868 0.00074141 0.0000832 0.000007918
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ 40 -4163.9134944965 -0.000000099027 0.00000847 0.00000010 0.0000848 0.000007966
+ ***Energy convergence achieved***
+ 41 -4163.9134944947 0.000000001884 0.00002245 0.00000027 0.0000850 0.000007928
+ 42 -4163.9134944956 -0.000000000914 0.00012936 0.00000152 0.0000853 0.000007907
+ 43 -4163.9134944571 0.000000038524 0.00049713 0.00000569 0.0000832 0.000007732
+ 44 -4163.9134943339 0.000000123144 0.00180549 0.00001950 0.0000751 0.000007395
+ 45 -4163.9134940210 0.000000312943 0.00062094 0.00000591 0.0000460 0.000005313
+ 46 -4163.9134939423 0.000000078644 0.00005924 0.00000043 0.0000358 0.000004783
+ 47 -4163.9134939533 -0.000000011003 0.00002605 0.00000045 0.0000351 0.000004784
+ 48 -4163.9134939724 -0.000000019074 0.00004876 0.00000061 0.0000353 0.000004790
+ 49 -4163.9134939570 0.000000015438 0.00022279 0.00000284 0.0000356 0.000004735
+ 50 -4163.9134939361 0.000000020852 0.00011258 0.00000151 0.0000320 0.000004707
+ ***Energy convergence achieved***
+ 51 -4163.9134939322 0.000000003903 0.00057949 0.00000534 0.0000301 0.000004375
+ 52 -4163.9134938946 0.000000037584 0.00018904 0.00000144 0.0000251 0.000003906
+ ***Energy convergence achieved***
+ 53 -4163.9134938874 0.000000007201 0.00013887 0.00000054 0.0000243 0.000003374
+ 54 -4163.9134938849 0.000000002509 0.00002978 0.00000052 0.0000255 0.000003302
+ 55 -4163.9134938769 0.000000007983 0.00003052 0.00000055 0.0000257 0.000003276
+ 56 -4163.9134938815 -0.000000004524 0.00020978 0.00000248 0.0000261 0.000003269
+ 57 -4163.9134938800 0.000000001492 0.00008173 0.00000106 0.0000273 0.000003078
+ 58 -4163.9134938766 0.000000003314 0.00006291 0.00000033 0.0000289 0.000003160
+ 59 -4163.9134938794 -0.000000002788 0.00008974 0.00000066 0.0000304 0.000003196
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ 60 -4163.9134938745 0.000000004963 0.00000621 0.00000011 0.0000270 0.000003211
+ 61 -4163.9134938727 0.000000001774 0.00001222 0.00000022 0.0000272 0.000003146
+ 62 -4163.9134938726 0.000000000084 0.00012520 0.00000183 0.0000277 0.000003073
+ 63 -4163.9134938677 0.000000004938 0.00024435 0.00000438 0.0000238 0.000002817
+ 64 -4163.9134938618 0.000000005841 0.00013882 0.00000177 0.0000125 0.000002190
+ 65 -4163.9134938517 0.000000010116 0.00006482 0.00000095 0.0000120 0.000002186
+ ***Energy convergence achieved***
+ 66 -4163.9134938594 -0.000000007684 0.00006993 0.00000118 0.0000121 0.000001426
+ 67 -4163.9134938407 0.000000018751 0.00005195 0.00000091 0.0000123 0.000001446
+ 68 -4163.9134938527 -0.000000012014 0.00023644 0.00000416 0.0000121 0.000001433
+ ***Energy convergence achieved***
+ 69 -4163.9134938538 -0.000000001129 0.00003945 0.00000060 0.0000113 0.000001240
+ 70 -4163.9134938287 0.000000025110 0.00005638 0.00000093 0.0000112 0.000001202
+ 71 -4163.9134938133 0.000000015407 0.00007544 0.00000131 0.0000113 0.000001206
+ 72 -4163.9134937949 0.000000018372 0.00005751 0.00000101 0.0000115 0.000001216
+ 73 -4163.9134938132 -0.000000018281 0.00008654 0.00000152 0.0000114 0.000001204
+ 74 -4163.9134938282 -0.000000015052 0.00004319 0.00000076 0.0000111 0.000001174
+ 75 -4163.9134938471 -0.000000018906 0.00000380 0.00000003 0.0000109 0.000001150
+ ***Energy convergence achieved***
+ 76 -4163.9134938560 -0.000000008818 0.00002741 0.00000046 0.0000109 0.000001148
+ 77 -4163.9134938682 -0.000000012256 0.00001435 0.00000025 0.0000110 0.000001152
+ 78 -4163.9134938374 0.000000030805 0.00008174 0.00000144 0.0000109 0.000001152
+ ***Energy convergence achieved***
+ 79 -4163.9134938310 0.000000006406 0.00007855 0.00000138 0.0000107 0.000001144
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+ 80 -4163.9134938545 -0.000000023494 0.00000619 0.00000011 0.0000109 0.000001169
+ 81 -4163.9134938894 -0.000000034916 0.00000540 0.00000007 0.0000110 0.000001171
+ 82 -4163.9134939037 -0.000000014285 0.00005762 0.00000088 0.0000109 0.000001167
+ 83 -4163.9134939141 -0.000000010391 0.00022152 0.00000358 0.0000108 0.000001205
+ 84 -4163.9134939357 -0.000000021623 0.00029514 0.00000197 0.0000102 0.000001468
+ 85 -4163.9134938847 0.000000051021 0.00017690 0.00000228 0.0000101 0.000002262
+ 86 -4163.9134939306 -0.000000045878 0.00012019 0.00000203 0.0000098 0.000001013
+ ***Energy convergence achieved***
+ 87 -4163.9134939392 -0.000000008588 0.00006611 0.00000114 0.0000100 0.000001015
+ 88 -4163.9134939459 -0.000000006786 0.00003081 0.00000052 0.0000102 0.000001003
+ 89 -4163.9134939537 -0.000000007786 0.00004391 0.00000077 0.0000101 0.000001002
+ 90 -4163.9134939700 -0.000000016217 0.00006192 0.00000109 0.0000102 0.000001007
+ ***Energy convergence achieved***
+ 91 -4163.9134939690 0.000000000905 0.00007806 0.00000122 0.0000101 0.000000999
+ 92 -4163.9134939578 0.000000011260 0.00000692 0.00000011 0.0000097 0.000000969
+ 93 -4163.9134939722 -0.000000014440 0.00005020 0.00000084 0.0000096 0.000000921
+ 94 -4163.9134939857 -0.000000013436 0.00004553 0.00000079 0.0000097 0.000000921
+ ***Energy convergence achieved***
+ 95 -4163.9134939838 0.000000001823 0.00004674 0.00000082 0.0000096 0.000000922
+ 96 -4163.9134939799 0.000000003937 0.00001554 0.00000027 0.0000098 0.000000927
+ 97 -4163.9134939877 -0.000000007763 0.00002467 0.00000044 0.0000097 0.000000924
+ 98 -4163.9134939877 -0.000000000035 0.00004964 0.00000088 0.0000098 0.000000929
+ 99 -4163.9134939745 0.000000013163 0.00003522 0.00000062 0.0000099 0.000000934
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+100 -4163.9134938517 0.000000122863 0.00000667 0.00000011 0.0000098 0.000000947
+101 -4163.9134939047 -0.000000052989 0.00000750 0.00000011 0.0000098 0.000000947
+102 -4163.9134939616 -0.000000056943 0.00001547 0.00000018 0.0000098 0.000000944
+103 -4163.9134939944 -0.000000032809 0.00054745 0.00000878 0.0000098 0.000000958
+104 -4163.9134940240 -0.000000029606 0.00005102 0.00000082 0.0000085 0.000002914
+ ***Energy convergence achieved***
+105 -4163.9134940226 0.000000001422 0.00027457 0.00000237 0.0000084 0.000002727
+106 -4163.9134939762 0.000000046386 0.00006336 0.00000095 0.0000086 0.000000981
+107 -4163.9134940028 -0.000000026625 0.00001404 0.00000021 0.0000087 0.000000840
+108 -4163.9134939617 0.000000041181 0.00003143 0.00000054 0.0000087 0.000000839
+109 -4163.9134939829 -0.000000021206 0.00001333 0.00000022 0.0000088 0.000000836
+110 -4163.9134940408 -0.000000057915 0.00004046 0.00000068 0.0000088 0.000000835
+111 -4163.9134940158 0.000000024931 0.00041147 0.00000719 0.0000089 0.000000842
+ ***Energy convergence achieved***
+112 -4163.9134940116 0.000000004221 0.00051374 0.00000893 0.0000079 0.000000771
+113 -4163.9134940080 0.000000003607 0.00030429 0.00000541 0.0000067 0.000000687
+114 -4163.9134939997 0.000000008315 0.00015154 0.00000265 0.0000059 0.000000603
+115 -4163.9134940108 -0.000000011111 0.00004082 0.00000070 0.0000054 0.000000563
+ ***Energy convergence achieved***
+116 -4163.9134940169 -0.000000006128 0.00005737 0.00000098 0.0000054 0.000000566
+117 -4163.9134940033 0.000000013668 0.00019326 0.00000334 0.0000054 0.000000574
+ ***Energy convergence achieved***
+118 -4163.9134940105 -0.000000007254 0.00011612 0.00000201 0.0000051 0.000000547
+119 -4163.9134940044 0.000000006181 0.00002750 0.00000049 0.0000049 0.000000529
+ *** Restarting incremental Fock matrix formation ***
+ ****Resetting KDIIS****
+120 -4163.9134938426 0.000000161774 0.00000713 0.00000012 0.0000048 0.000000528
+121 -4163.9134938822 -0.000000039621 0.00001421 0.00000024 0.0000048 0.000000529
+122 -4163.9134939244 -0.000000042197 0.00003284 0.00000056 0.0000048 0.000000532
+123 -4163.9134939667 -0.000000042284 0.00004640 0.00000076 0.0000048 0.000000537
+ ***Energy convergence achieved***
+124 -4163.9134939610 0.000000005693 0.00014937 0.00000258 0.0000048 0.000000532
+ *** KDIIS BlockDiag ( 0.036 sec) ***
+
+ *****************************************************
+ * ERROR *
+ * SCF NOT CONVERGED AFTER 125 CYCLES *
+ *****************************************************
+
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... 5.6934e-09 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.4937e-04 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 2.5834e-06 Tolerance : 5.0000e-09
+
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+
+ --------------------------------------------------------------------
+ WARNING
+ The wavefunction IS NOT YET CONVERGED! It shows however signs of
+ convergence. Therefore the wavefunction will be stored and can be
+ used as input for another calculation. DO NOT USE THIS WAVEFUNCTION
+ FOR ANYHTING ELSE. It is NOT RELIABLE
+ --------------------------------------------------------------------
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 2 hours 6 min 2 sec
+
+Total time .... 7562.104 sec
+Sum of individual times .... 8094.583 sec (107.0%)
+
+Fock matrix formation .... 7555.121 sec ( 99.9%)
+Diagonalization .... 4.787 sec ( 0.1%)
+Density matrix formation .... 0.211 sec ( 0.0%)
+Population analysis .... 0.000 sec ( 0.0%)
+Initial guess .... 268.041 sec ( 3.5%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.000 sec ( 0.0%)
+ ************************************************************
+ * Shut down parallel processing *
+ ************************************************************
+
+
+ ************************************************************
+ * Program running with 8 parallel MPI-processes *
+ * working on a common directory *
+ ************************************************************
+-------------------------------------------------------------------------------
+ ORCA-MATRIX DRIVEN CI
+-------------------------------------------------------------------------------
+
+--------------------------------
+AUTOMATIC CHOICE OF INCORE LEVEL
+--------------------------------
+
+Memory available ... 7000.00 MB
+Memory needed for S+T ... 368.21 MB
+Memory needed for J+K ... 737.73 MB
+Memory needed for DIIS ... 5154.88 MB
+Memory needed for 3-ext ... 1472.82 MB
+Memory needed for 4-ext ... 4590.29 MB
+Memory needed for triples ... 245.47 MB
+ -> Final InCoreLevel ... 3
+ -> check shows that triples correction can be computed
+
+
+Wavefunction type
+-----------------
+Correlation treatment ... CCSD
+Single excitations ... ON
+Orbital optimization ... OFF
+Calculation of Z vector ... OFF
+Calculation of Brueckner orbitals ... OFF
+Perturbative triple excitations ... ON
+Calculation of F12 correction ... OFF
+Frozen core treatment ... chemical core (110 el)
+Reference Wavefunction ... UHF
+ Alpha-MOs occ : 55 ... 84 ( 30 MO's/ 30 electrons)
+ Beta-MOs occ : 55 ... 80 ( 26 MO's/ 26 electrons)
+ Alpha-MOs virt : 85 ... 270 (186 MO's )
+ Beta-MOs virt : 81 ... 270 (190 MO's )
+Number of AO's ... 271
+Number of electrons ... 166
+Number of correlated electrons ... 56
+
+Algorithmic settings
+--------------------
+Integral transformation ... AO direct full transformation
+K(C) Formation ... FULL-MO TRAFO
+Maximum number of iterations ... 50
+Convergence tolerance (max. residuum) ... 1.000e-05
+Level shift for amplitude update ... 2.000e-01
+Maximum number of DIIS vectors ... 7
+DIIS turned on at iteration ... 0
+Damping before turning on DIIS ... 0.500
+Damping after turning on DIIS ... 0.000
+Pair specific amplitude update ... OFF
+Natural orbital iterations ... OFF
+Perturbative natural orbital generation ... OFF
+Printlevel ... 2
+
+Memory handling:
+----------------
+Maximum memory for working arrays ... 7000 MB
+Data storage in matrix containers ... UNCOMPRESSED
+Data type for integral storage ... DOUBLE
+In-Core Storage of quantities:
+ Amplitudes+Sigma Vector ... YES
+ J+K operators ... YES
+ DIIS vectors ... YES
+ 3-external integrals ... NO
+ 4-external integrals ... NO
+
+
+Initializing the integral package ... done
+Warning: Triples are to be computed - forcing virtual orbital re-canonicalization
+Time needed for Fock operator ... 111.268 sec
+Reference energy ... -4163.913493843
+Warning: for UHF the TrafoType has to be JK
+Warning: for UHF the K(C)-option cannot be MO but must be AOX
+
+-------------------------------
+PARTIAL EXCHANGE TRANSFORMATION
+-------------------------------
+
+Transformation type ... two-operators
+Generation of integrals (i,mue|j,nue) ... ON
+Generation of integrals (mue,kappa|nue,tau)... ON
+Generation of integrals (i,mue|a,nue) ... ON
+Dimension of the basis ... 271
+Number of internal alpha-MOs ... 30 ( 55- 84)
+Number of internal beta-MOs ... 26 ( 55- 80)
+Number of external alpha-MOs ... 186 ( 85- 270)
+Number of external beta-MOs ... 190 ( 81- 270)
+Pair cutoff ... 1.000e-11 Eh
+Number of AO pairs in the trafo ... 36856
+Total Number of distinct AO pairs ... 36856
+Memory devoted for trafo ... 7000.0 MB
+Max. Number of MO pairs treated together ... 12493
+Number Format for Storage ... Double (8 Byte)
+Integral package used ... LIBINT
+
+Starting integral evaluation:
+ ... done with AO integral generation
+Closing buffer AOK[aa] ( 0.02 GB; CompressionRatio= 1.32)
+Closing buffer AOK[bb] ( 0.02 GB; CompressionRatio= 1.28)
+Closing buffer AOK[ab] ( 0.02 GB; CompressionRatio= 1.30)
+Closing buffer AOK[ba] ( 0.02 GB; CompressionRatio= 1.31)
+Collecting buffer AOK
+Closing buffer IAAO1[aa] ( 0.14 GB; CompressionRatio= 1.44)
+Closing buffer IAAO1[bb] ( 0.12 GB; CompressionRatio= 1.42)
+Closing buffer IAAO1[ab] ( 0.14 GB; CompressionRatio= 1.44)
+Closing buffer IAAO1[ba] ( 0.12 GB; CompressionRatio= 1.42)
+Closing buffer IAAO2[aa] ( 0.14 GB; CompressionRatio= 1.43)
+Closing buffer IAAO2[bb] ( 0.12 GB; CompressionRatio= 1.41)
+Closing buffer IAAO2[ab] ( 0.14 GB; CompressionRatio= 1.42)
+Closing buffer IAAO2[ba] ( 0.12 GB; CompressionRatio= 1.41)
+Collecting buffer IAAO
+Closing buffer PRQS ( 1.26 GB; CompressionRatio= 2.07)
+Collecting buffer PRQS
+Number of alpha/alpha MO pairs in trafo ... 465
+Number of beta /beta MO pairs in trafo ... 351
+Number of alpha/ beta MO pairs in trafo ... 780
+------------------------
+SORTING OF (i,mue|j,nue)
+------------------------
+
+SORTING OF ALPHA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer KAO[aa] ( 0.03 GB; CompressionRatio= 1.00)
+Collecting buffer KAO
+SORTING OF BETA /BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer KAO[bb] ( 0.02 GB; CompressionRatio= 1.00)
+Collecting buffer KAO
+SORTING OF ALPHA/BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer KAO[ab] ( 0.05 GB; CompressionRatio= 0.999979575859)
+Collecting buffer KAO[ab]
+------------------------
+SORTING OF (i,mue|a,nue)
+------------------------
+
+Number of alpha/alpha (i,a) pairs in trafo ... 5580
+Number of beta /beta (i,a) pairs in trafo ... 4940
+Number of alpha/ beta (i,a) pairs in trafo ... 5700
+Number of beta /alpha (i,a) pairs in trafo ... 4836
+Setting up the alpha/alpha list ... done
+Setting up the beta /beta list ... done
+Setting up the alpha/beta list ... done
+Setting up the beta /alpha list ... done
+ ... Now sorting (i,mue|a,nue)integrals
+ ... Integrals (i,b|a,c) will be made on the fly
+SORTING OF ALPHA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer IPAQ[aa] 0.18 GB; CompressionRatio= 1.00)
+SORTING OF BETA /BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer IPAQ[bb]( 0.17 GB; CompressionRatio= 1.00)
+SORTING OF ALPHA/BETA PAIRS (NMatSort_ab=713)
+IBATCH = 1 of 1
+Closing buffer IPAQ[ab]( 0.19 GB; CompressionRatio= 1.00)
+SORTING OF BETA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer IPAQ[ba]( 0.16 GB; CompressionRatio= 1.00)
+N(AO-Batches) Done ... 10431046
+N(AO-Batches) Skipped ... 490274
+N(IJ)-pairs Skipped ... 0
+TOTAL TIME for half transformation ... 385.836 sec
+AO-integral generation ... 279.563 sec
+Half transformation ... 23.604 sec
+K-integral sorting ... 55.518 sec
+
+------------------------------
+PARTIAL COULOMB TRANSFORMATION
+------------------------------
+
+Transformation type ... two-operators
+Dimension of the basis ... 271
+Number of internal alpha-MOs ... 30 (55-84)
+Number of internal beta-MOs ... 26 (55-80)
+Pair cutoff ... 1.000e-11 Eh
+Number of AO pairs included in the trafo ... 36552
+Total Number of distinct AO pairs ... 36856
+Memory devoted for trafo ... 7000.0 MB
+Max. Number of MO pairs treated together ... 24894
+Max. Number of MOs treated per batch ... 91
+Number Format for Storage ... Double (8 Byte)
+AO-integral source ... DIRECT
+Integral package used ... LIBINT
+
+Starting integral evaluation:
+<ss|**>: 7992820 b 2463620 skpd 34.514 s ( 0.004 ms/b)
+<sp|**>: 12442921 b 2672591 skpd 51.754 s ( 0.004 ms/b)
+<sd|**>: 4973228 b 1247692 skpd 19.573 s ( 0.004 ms/b)
+<sf|**>: 342546 b 28062 skpd 3.378 s ( 0.010 ms/b)
+<pp|**>: 4964238 b 714006 skpd 42.788 s ( 0.009 ms/b)
+<pd|**>: 3975446 b 597592 skpd 26.645 s ( 0.007 ms/b)
+<pf|**>: 251950 b 19388 skpd 3.590 s ( 0.014 ms/b)
+<dd|**>: 869232 b 123468 skpd 11.041 s ( 0.013 ms/b)
+<df|**>: 104558 b 7948 skpd 2.630 s ( 0.025 ms/b)
+<ff|**>: 6294 b 324 skpd 1.044 s ( 0.166 ms/b)
+Closing buffer AOJ[aa] ( 0.01 GB; CompressionRatio= 2.66)
+Closing buffer AOJ[bb] ( 0.00 GB; CompressionRatio= 0.00)
+Collecting buffer AOJ
+ ... done with AO integral generation
+Number of Alpha-MO pairs included ... 465
+Number of Beta-MO pairs included ... 351
+ ... Now sorting integrals
+SORTING ALPHA/ALPHA PAIRS
+IBATCH = 1 of 1
+Closing buffer JAO[aa] ( 0.02 GB; CompressionRatio= 1.99)
+SORTING BETA/BETA PAIRS
+IBATCH = 1 of 1
+Closing buffer JAO[bb] ( 0.01 GB; CompressionRatio= 1.99)
+Collecting buffer JAO
+TOTAL TIME for half transformation ... 222.602 sec
+AO-integral generation ... 191.627 sec
+Half transformation ... 5.339 sec
+J-integral sorting ... 24.858 sec
+
+--------------------------
+SECOND HALF TRANSFORMATION
+--------------------------
+
+Formation of (ij|kl),(ij|ka), (ij|ab) ... ok ( 1.841 sec)
+Formation of (ik|jl),(ik|ja), (ia|jb) ... ok ( 5.384 sec)
+
+
+-----------------------
+SPIN UNRESTRICTED GUESS
+-----------------------
+
+Spin-components of the MP2 energy:
+EMP2(aa)= -0.228966253
+EMP2(bb)= -0.203755889
+EMP2(ab)= -1.017814351
+
+Initial guess performed in 0.639 sec
+E(0) ... -4163.913493843
+E(MP2) ... -1.450536494
+Initial E(tot) ... -4165.364030336
+<T|T> ... 0.336116251
+Number of pairs included ... 1540
+
+------------------------------------------------
+ UHF COUPLED CLUSTER ITERATIONS
+------------------------------------------------
+
+Number of amplitudes to be optimized ... 27565200
+
+Iter E(tot) E(Corr) Delta-E Residual Time <S|S>**1/2
+ 0 -4165.364030336 -1.450536494 -0.000000000 0.070644959 418.84 0.000018486
+ *** Turning on DIIS ***
+ 1 -4165.323172370 -1.409678527 0.040857967 0.023677940 447.64 0.104450742
+ 2 -4165.354777662 -1.441283819 -0.031605293 0.029008712 447.96 0.119317403
+ 3 -4165.371147612 -1.457653770 -0.016369950 0.020805456 450.74 0.162956346
+ 4 -4165.377103481 -1.463609638 -0.005955868 0.019538892 448.15 0.181452201
+ 5 -4165.385252899 -1.471759057 -0.008149419 0.016653353 445.00 0.213873019
+ 6 -4165.388743845 -1.475250003 -0.003490946 0.014264364 445.02 0.230822135
+ 7 -4165.390135303 -1.476641461 -0.001391458 0.012596944 449.22 0.236228962
+ 8 -4165.390922850 -1.477429007 -0.000787546 0.011282729 443.53 0.236667534
+ 9 -4165.391758648 -1.478264805 -0.000835798 0.008009195 452.80 0.232501091
+ 10 -4165.394874698 -1.481380855 -0.003116050 0.002622405 448.53 0.234453943
+ 11 -4165.394763927 -1.481270084 0.000110771 0.001123719 443.65 0.229889733
+ 12 -4165.395232221 -1.481738378 -0.000468294 0.000469696 450.54 0.230620381
+ 13 -4165.395306397 -1.481812554 -0.000074176 0.000352104 447.31 0.230391751
+ 14 -4165.395343002 -1.481849160 -0.000036605 0.000330000 449.86 0.230486904
+ 15 -4165.395342462 -1.481848619 0.000000540 0.000188047 455.89 0.230262521
+ 16 -4165.395312806 -1.481818963 0.000029657 0.000059077 447.40 0.229867412
+ 17 -4165.395321484 -1.481827641 -0.000008678 0.000039755 451.51 0.229848315
+ 18 -4165.395320724 -1.481826882 0.000000759 0.000031009 458.61 0.229799008
+ 19 -4165.395322983 -1.481829140 -0.000002258 0.000018498 452.12 0.229815995
+ 20 -4165.395323267 -1.481829424 -0.000000284 0.000018056 457.88 0.229824863
+ 21 -4165.395323112 -1.481829269 0.000000154 0.000017804 448.47 0.229823315
+ 22 -4165.395323049 -1.481829206 0.000000063 0.000018331 461.75 0.229821573
+ 23 -4165.395323348 -1.481829506 -0.000000299 0.000017932 452.36 0.229826039
+ 24 -4165.395323315 -1.481829473 0.000000033 0.000018495 450.97 0.229826706
+ 25 -4165.395323489 -1.481829647 -0.000000174 0.000018649 453.34 0.229825131
+ 26 -4165.395323549 -1.481829706 -0.000000059 0.000018803 460.16 0.229823553
+ 27 -4165.395323027 -1.481829184 0.000000522 0.000018479 458.34 0.229819238
+ 28 -4165.395323090 -1.481829247 -0.000000063 0.000018218 451.69 0.229819962
+ 29 -4165.395323109 -1.481829266 -0.000000019 0.000018158 459.12 0.229820223
+ 30 -4165.395323108 -1.481829265 0.000000002 0.000018419 454.96 0.229819937
+ 31 -4165.395323201 -1.481829358 -0.000000093 0.000018878 458.57 0.229820664
+ 32 -4165.395324266 -1.481830423 -0.000001065 0.000019106 456.88 0.229824658
+ 33 -4165.395325059 -1.481831216 -0.000000793 0.000019220 451.48 0.229826042
+ 34 -4165.395325105 -1.481831262 -0.000000047 0.000019236 449.04 0.229823792
+ 35 -4165.395325653 -1.481831811 -0.000000548 0.000018828 447.95 0.229821024
+ 36 -4165.395324538 -1.481830695 0.000001116 0.000018045 451.51 0.229812962
+ 37 -4165.395324213 -1.481830370 0.000000325 0.000017059 448.65 0.229812433
+ 38 -4165.395324933 -1.481831090 -0.000000720 0.000015261 458.14 0.229817617
+ 39 -4165.395325178 -1.481831336 -0.000000245 0.000013630 444.93 0.229821098
+ 40 -4165.395326589 -1.481832747 -0.000001411 0.000008607 449.56 0.229832185
+ --- The Coupled-Cluster iterations have converged ---
+
+----------------------
+COUPLED CLUSTER ENERGY
+----------------------
+
+E(0) ... -4163.913493843
+E(CORR) ... -1.481832747
+E(TOT) ... -4165.395326589
+Singles norm <S|S>**1/2 ... 0.229832185( 0.056897960, 0.172934225)
+T1 diagnostic ... 0.030712618
+
+------------------
+LARGEST AMPLITUDES
+------------------
+ 69b-> 81b -1b-> -1b 0.315699
+ 62a-> 87a 61a-> 85a 0.291477
+ 62a-> 89a 61a-> 83a 0.291477
+ 80a-> 87a 62a-> 85a 0.167784
+ 80a-> 89a 62a-> 83a 0.167784
+ 65b-> 83b -1b-> -1b 0.109950
+ 64b-> 85b -1b-> -1b 0.109848
+ 70a-> 89a 61a-> 83a 0.090501
+ 70a-> 87a 61a-> 85a 0.090501
+ 62a->127a 61a-> 83a 0.059859
+ 62a-> 87a 61a->123a 0.059859
+ 62a->128a 61a-> 85a 0.058933
+ 62a-> 89a 61a->124a 0.058933
+ 69a-> 87a 65a-> 81a 0.050733
+ 69a-> 85a 65a-> 83a 0.050733
+ 69a-> 85a 64a-> 85a 0.050569
+
+----------------------
+UHF TRIPLES CORRECTION (Algorithm 1)
+----------------------
+
+Multiplier for the singles contribution ... 1.000000000
+
+SPIN-CASE Alpha-Alpha-Alpha:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+SPIN-CASE Beta-Beta-Beta:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+SPIN-CASE Alpha-Alpha-Beta:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+SPIN-CASE Beta-Beta-Alpha:
+10% done
+20% done
+30% done
+40% done
+50% done
+60% done
+70% done
+80% done
+90% done
+
+
+Triples Correction (T) ... -0.056438460
+ alpha-alpha-alpha ... -0.001010542 ( 1.8%)
+ alpha-alpha-beta ... -0.018457221 ( 32.7%)
+ alpha-beta -beta ... -0.031952301 ( 56.6%)
+ beta -beta -beta ... -0.005018396 ( 8.9%)
+Final correlation energy ... -1.538271206
+E(CCSD) ... -4165.395326589
+E(CCSD(T)) ... -4165.451765049
+
+
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+ ! Warning: Densities are linearized densities !
+ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
+
+NORM = 1.726352795 sqrt= 1.313907453
+W(HF) = 0.579255876
+------------------------------------------------------------------------------
+ ORCA POPULATION ANALYSIS
+------------------------------------------------------------------------------
+Input electron density ... orca.mdcip.tmp
+Input spin density ... orca.mdcir.tmp
+BaseName (.gbw .S,...) ... orca
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+------------------------------------------
+MULLIKEN ATOMIC CHARGES AND SPIN DENSITIES
+------------------------------------------
+ 0 Ni: 1.095692 2.110467
+ 1 O : -0.986976 0.277432
+ 2 O : -0.987309 0.277179
+ 3 O : -1.226294 0.090039
+ 4 O : -1.226261 0.090067
+ 5 O : -1.226190 0.090008
+ 6 O : -1.226206 0.089965
+ 7 Mg: 1.470580 0.124120
+ 8 Mg: 1.470296 0.124416
+ 9 Mg: 1.473153 0.123760
+ 10 Mg: 1.473288 0.123704
+ 11 Mg: 1.475674 0.119359
+ 12 Mg: 1.475505 0.119351
+ 13 Mg: 1.469250 0.120886
+ 14 Mg: 1.475798 0.119248
+ 15 Q : 2.000000 0.000000
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+Sum of atomic charges : 2.0000000
+Sum of atomic spin densities: 4.0000000
+
+---------------------------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
+---------------------------------------------------
+CHARGE
+ 0 Nis : 6.176627 s : 6.176627
+ pz : 4.161923 p : 12.509193
+ px : 4.185714
+ py : 4.161555
+ dz2 : 1.892938 d : 8.198784
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+ dyz : 1.919333
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+ dxy : 1.296256
+ f0 : 0.003850 f : 0.019705
+ f+1 : 0.002862
+ f-1 : 0.003178
+ f+2 : 0.002469
+ f-2 : 0.001060
+ f+3 : 0.003171
+ f-3 : 0.003115
+ 1 O s : 3.854393 s : 3.854393
+ pz : 1.754551 p : 5.111619
+ px : 1.602543
+ py : 1.754526
+ dz2 : 0.004188 d : 0.020964
+ dxz : 0.004190
+ dyz : 0.004086
+ dx2y2 : 0.004310
+ dxy : 0.004190
+ 2 O s : 3.854393 s : 3.854393
+ pz : 1.754653 p : 5.111953
+ px : 1.602680
+ py : 1.754620
+ dz2 : 0.004188 d : 0.020963
+ dxz : 0.004190
+ dyz : 0.004086
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+ 3 O s : 3.853443 s : 3.853443
+ pz : 1.914454 p : 5.352101
+ px : 1.697372
+ py : 1.740274
+ dz2 : 0.004103 d : 0.020750
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+ dyz : 0.004180
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+ 4 O s : 3.853446 s : 3.853446
+ pz : 1.914453 p : 5.352066
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+ 5 O s : 3.853438 s : 3.853438
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+ 7 Mgs : 3.966901 s : 3.966901
+ pz : 2.167301 p : 6.477076
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+ 8 Mgs : 3.967002 s : 3.967002
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+ 10 Mgs : 3.964832 s : 3.964832
+ pz : 2.167104 p : 6.476660
+ px : 2.170343
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+ dz2 : 0.011214 d : 0.085220
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+ dyz : 0.003183
+ dx2y2 : 0.034366
+ dxy : 0.021726
+ 11 Mgs : 3.961530 s : 3.961530
+ pz : 2.142185 p : 6.477332
+ px : 2.172233
+ py : 2.162914
+ dz2 : 0.027300 d : 0.085465
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+ dyz : 0.003239
+ dx2y2 : 0.018466
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+ 12 Mgs : 3.961582 s : 3.961582
+ pz : 2.142220 p : 6.477452
+ px : 2.172303
+ py : 2.162929
+ dz2 : 0.027299 d : 0.085461
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+ 13 Mgs : 3.962273 s : 3.962273
+ pz : 2.141983 p : 6.479982
+ px : 2.171912
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+ 14 Mgs : 3.961118 s : 3.961118
+ pz : 2.142270 p : 6.477735
+ px : 2.172501
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+ dz2 : 0.027298 d : 0.085349
+ dxz : 0.021714
+ dyz : 0.003130
+ dx2y2 : 0.018465
+ dxy : 0.014742
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+SPIN
+ 0 Nis : -0.004500 s : -0.004500
+ pz : -0.003116 p : -0.025965
+ px : -0.019703
+ py : -0.003147
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+ f-1 : -0.000012
+ f+2 : 0.000131
+ f-2 : 0.000317
+ f+3 : 0.000140
+ f-3 : 0.000211
+ 1 O s : 0.010527 s : 0.010527
+ pz : 0.022377 p : 0.265771
+ px : 0.221013
+ py : 0.022381
+ dz2 : 0.000126 d : 0.001134
+ dxz : 0.000337
+ dyz : 0.000043
+ dx2y2 : 0.000290
+ dxy : 0.000337
+ 2 O s : 0.010517 s : 0.010517
+ pz : 0.022275 p : 0.265529
+ px : 0.220873
+ py : 0.022381
+ dz2 : 0.000126 d : 0.001133
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+ dx2y2 : 0.000290
+ dxy : 0.000337
+ 3 O s : 0.002962 s : 0.002962
+ pz : 0.000712 p : 0.086761
+ px : 0.028117
+ py : 0.057931
+ dz2 : 0.000026 d : 0.000316
+ dxz : 0.000032
+ dyz : 0.000062
+ dx2y2 : 0.000091
+ dxy : 0.000105
+ 4 O s : 0.002963 s : 0.002963
+ pz : 0.000712 p : 0.086788
+ px : 0.028126
+ py : 0.057950
+ dz2 : 0.000026 d : 0.000316
+ dxz : 0.000032
+ dyz : 0.000062
+ dx2y2 : 0.000091
+ dxy : 0.000105
+ 5 O s : 0.002958 s : 0.002958
+ pz : 0.057851 p : 0.086733
+ px : 0.028171
+ py : 0.000711
+ dz2 : 0.000084 d : 0.000316
+ dxz : 0.000105
+ dyz : 0.000062
+ dx2y2 : 0.000033
+ dxy : 0.000032
+ 6 O s : 0.002957 s : 0.002957
+ pz : 0.057813 p : 0.086692
+ px : 0.028167
+ py : 0.000712
+ dz2 : 0.000083 d : 0.000316
+ dxz : 0.000105
+ dyz : 0.000062
+ dx2y2 : 0.000033
+ dxy : 0.000032
+ 7 Mgs : -0.178380 s : -0.178380
+ pz : 0.149521 p : 0.305830
+ px : 0.076361
+ py : 0.079948
+ dz2 : -0.000186 d : -0.003330
+ dxz : -0.000280
+ dyz : -0.000868
+ dx2y2 : -0.001003
+ dxy : -0.000993
+ 8 Mgs : -0.178270 s : -0.178270
+ pz : 0.149643 p : 0.306017
+ px : 0.076416
+ py : 0.079957
+ dz2 : -0.000186 d : -0.003331
+ dxz : -0.000281
+ dyz : -0.000870
+ dx2y2 : -0.001002
+ dxy : -0.000993
+ 9 Mgs : -0.178299 s : -0.178299
+ pz : 0.149333 p : 0.305383
+ px : 0.076179
+ py : 0.079871
+ dz2 : -0.000162 d : -0.003324
+ dxz : -0.000280
+ dyz : -0.000861
+ dx2y2 : -0.001028
+ dxy : -0.000993
+ 10 Mgs : -0.179373 s : -0.179373
+ pz : 0.149615 p : 0.306414
+ px : 0.076698
+ py : 0.080101
+ dz2 : -0.000161 d : -0.003336
+ dxz : -0.000281
+ dyz : -0.000871
+ dx2y2 : -0.001028
+ dxy : -0.000996
+ 11 Mgs : -0.183653 s : -0.183653
+ pz : 0.082398 p : 0.306325
+ px : 0.078572
+ py : 0.145354
+ dz2 : -0.001135 d : -0.003313
+ dxz : -0.001002
+ dyz : -0.000843
+ dx2y2 : -0.000059
+ dxy : -0.000274
+ 12 Mgs : -0.183596 s : -0.183596
+ pz : 0.082434 p : 0.306258
+ px : 0.078646
+ py : 0.145179
+ dz2 : -0.001135 d : -0.003311
+ dxz : -0.001001
+ dyz : -0.000842
+ dx2y2 : -0.000059
+ dxy : -0.000273
+ 13 Mgs : -0.182870 s : -0.182870
+ pz : 0.082209 p : 0.306572
+ px : 0.078280
+ py : 0.146084
+ dz2 : -0.001128 d : -0.002816
+ dxz : -0.000999
+ dyz : -0.000358
+ dx2y2 : -0.000059
+ dxy : -0.000273
+ 14 Mgs : -0.184062 s : -0.184062
+ pz : 0.082499 p : 0.306643
+ px : 0.078843
+ py : 0.145301
+ dz2 : -0.001131 d : -0.003332
+ dxz : -0.001003
+ dyz : -0.000866
+ dx2y2 : -0.000059
+ dxy : -0.000274
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+-----------------------------------------
+LOEWDIN ATOMIC CHARGES AND SPIN DENSITIES
+-----------------------------------------
+ 0 Ni: -1.895433 2.192678
+ 1 O : 0.004700 0.249142
+ 2 O : 0.005142 0.248798
+ 3 O : -0.430551 0.081051
+ 4 O : -0.430524 0.081077
+ 5 O : -0.430541 0.081003
+ 6 O : -0.430563 0.080962
+ 7 Mg: 1.201156 0.123070
+ 8 Mg: 1.201066 0.123165
+ 9 Mg: 1.201688 0.122850
+ 10 Mg: 1.201253 0.123320
+ 11 Mg: 1.201103 0.123118
+ 12 Mg: 1.201081 0.123150
+ 13 Mg: 1.199480 0.123284
+ 14 Mg: 1.200943 0.123335
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+--------------------------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES AND SPIN DENSITIES
+--------------------------------------------------
+CHARGE
+ 0 Nis : 6.411715 s : 6.411715
+ pz : 4.450273 p : 13.342134
+ px : 4.441688
+ py : 4.450173
+ dz2 : 2.158912 d : 9.029938
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+ dyz : 2.031719
+ dx2y2 : 2.000987
+ dxy : 1.419064
+ f0 : 0.197945 f : 1.111647
+ f+1 : 0.198323
+ f-1 : 0.172319
+ f+2 : 0.156183
+ f-2 : 0.010585
+ f+3 : 0.194477
+ f-3 : 0.181816
+ 1 O s : 3.355341 s : 3.355341
+ pz : 1.566078 p : 4.617734
+ px : 1.485609
+ py : 1.566047
+ dz2 : 0.004723 d : 0.022226
+ dxz : 0.004192
+ dyz : 0.004033
+ dx2y2 : 0.005085
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+ 2 O s : 3.355348 s : 3.355348
+ pz : 1.566191 p : 4.617285
+ px : 1.485734
+ py : 1.565360
+ dz2 : 0.004723 d : 0.022224
+ dxz : 0.004192
+ dyz : 0.004034
+ dx2y2 : 0.005084
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+ 3 O s : 3.439813 s : 3.439813
+ pz : 1.773730 p : 4.968574
+ px : 1.548178
+ py : 1.646666
+ dz2 : 0.004424 d : 0.022163
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+ dyz : 0.004329
+ dx2y2 : 0.005181
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+ 4 O s : 3.439815 s : 3.439815
+ pz : 1.773730 p : 4.968545
+ px : 1.548174
+ py : 1.646642
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+ 5 O s : 3.439812 s : 3.439812
+ pz : 1.646700 p : 4.968565
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+ dz2 : 0.005270 d : 0.022164
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+ 7 Mgs : 4.067165 s : 4.067165
+ pz : 2.101546 p : 6.442274
+ px : 2.178348
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+ 8 Mgs : 4.067162 s : 4.067162
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+ 9 Mgs : 4.066992 s : 4.066992
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+ px : 2.178285
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+ dx2y2 : 0.129689
+ dxy : 0.058767
+ 10 Mgs : 4.067016 s : 4.067016
+ pz : 2.101521 p : 6.442350
+ px : 2.178497
+ py : 2.162331
+ dz2 : 0.042079 d : 0.289381
+ dxz : 0.031864
+ dyz : 0.026983
+ dx2y2 : 0.129688
+ dxy : 0.058767
+ 11 Mgs : 4.067272 s : 4.067272
+ pz : 2.163136 p : 6.442245
+ px : 2.179315
+ py : 2.099793
+ dz2 : 0.104749 d : 0.289380
+ dxz : 0.058781
+ dyz : 0.026955
+ dx2y2 : 0.067041
+ dxy : 0.031854
+ 12 Mgs : 4.067266 s : 4.067266
+ pz : 2.163165 p : 6.442281
+ px : 2.179356
+ py : 2.099761
+ dz2 : 0.104749 d : 0.289372
+ dxz : 0.058778
+ dyz : 0.026953
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+ dxy : 0.031852
+ 13 Mgs : 4.067237 s : 4.067237
+ pz : 2.163044 p : 6.442473
+ px : 2.179176
+ py : 2.100252
+ dz2 : 0.104740 d : 0.290810
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+ dyz : 0.028411
+ dx2y2 : 0.067039
+ dxy : 0.031852
+ 14 Mgs : 4.067284 s : 4.067284
+ pz : 2.163196 p : 6.442420
+ px : 2.179426
+ py : 2.099798
+ dz2 : 0.104747 d : 0.289353
+ dxz : 0.058783
+ dyz : 0.026930
+ dx2y2 : 0.067041
+ dxy : 0.031853
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+SPIN
+ 0 Nis : -0.002514 s : -0.002514
+ pz : -0.003077 p : -0.020084
+ px : -0.013917
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+ dx2y2 : 0.000110
+ dxy : 0.000127
+ 5 O s : 0.002124 s : 0.002124
+ pz : 0.052246 p : 0.078538
+ px : 0.025640
+ py : 0.000653
+ dz2 : 0.000113 d : 0.000340
+ dxz : 0.000127
+ dyz : 0.000043
+ dx2y2 : 0.000026
+ dxy : 0.000032
+ 6 O s : 0.002124 s : 0.002124
+ pz : 0.052208 p : 0.078498
+ px : 0.025636
+ py : 0.000653
+ dz2 : 0.000112 d : 0.000340
+ dxz : 0.000127
+ dyz : 0.000043
+ dx2y2 : 0.000026
+ dxy : 0.000032
+ 7 Mgs : 0.004176 s : 0.004176
+ pz : 0.061370 p : 0.118397
+ px : 0.032489
+ py : 0.024538
+ dz2 : -0.000018 d : 0.000497
+ dxz : 0.000436
+ dyz : 0.000893
+ dx2y2 : -0.000629
+ dxy : -0.000185
+ 8 Mgs : 0.004175 s : 0.004175
+ pz : 0.061402 p : 0.118492
+ px : 0.032529
+ py : 0.024561
+ dz2 : -0.000018 d : 0.000498
+ dxz : 0.000436
+ dyz : 0.000895
+ dx2y2 : -0.000629
+ dxy : -0.000186
+ 9 Mgs : 0.004119 s : 0.004119
+ pz : 0.061302 p : 0.118233
+ px : 0.032427
+ py : 0.024504
+ dz2 : -0.000012 d : 0.000498
+ dxz : 0.000436
+ dyz : 0.000894
+ dx2y2 : -0.000632
+ dxy : -0.000187
+ 10 Mgs : 0.004155 s : 0.004155
+ pz : 0.061379 p : 0.118663
+ px : 0.032645
+ py : 0.024639
+ dz2 : -0.000012 d : 0.000502
+ dxz : 0.000436
+ dyz : 0.000894
+ dx2y2 : -0.000632
+ dxy : -0.000184
+ 11 Mgs : 0.004284 s : 0.004284
+ pz : 0.025292 p : 0.118366
+ px : 0.033448
+ py : 0.059626
+ dz2 : -0.000627 d : 0.000468
+ dxz : -0.000170
+ dyz : 0.000863
+ dx2y2 : -0.000018
+ dxy : 0.000421
+ 12 Mgs : 0.004283 s : 0.004283
+ pz : 0.025321 p : 0.118400
+ px : 0.033493
+ py : 0.059586
+ dz2 : -0.000627 d : 0.000468
+ dxz : -0.000169
+ dyz : 0.000862
+ dx2y2 : -0.000019
+ dxy : 0.000421
+ 13 Mgs : 0.004263 s : 0.004263
+ pz : 0.025203 p : 0.118332
+ px : 0.033326
+ py : 0.059803
+ dz2 : -0.000626 d : 0.000689
+ dxz : -0.000171
+ dyz : 0.001084
+ dx2y2 : -0.000019
+ dxy : 0.000421
+ 14 Mgs : 0.004297 s : 0.004297
+ pz : 0.025361 p : 0.118570
+ px : 0.033563
+ py : 0.059646
+ dz2 : -0.000626 d : 0.000468
+ dxz : -0.000168
+ dyz : 0.000860
+ dx2y2 : -0.000019
+ dxy : 0.000421
+ 15 Q 16 Q 17 Q 18 Q 19 Q 20 Q 21 Q 22 Q 23 Q 24 Q 25 Q 26 Q 27 Q 28 Q 29 Q 30 Q 31 Q 32 Q 33 Q 34 Q 35 Q 36 Q 37 Q 38 Q 39 Q 40 Q 41 Q 42 Q 43 Q 44 Q 45 Q 46 Q 47 Q 48 Q 49 Q 50 Q 51 Q 52 Q 53 Q 54 Q 55 Q 56 Q 57 Q 58 Q 59 Q 60 Q 61 Q 62 Q 63 Q 64 Q 65 Q 66 Q 67 Q 68 Q 69 Q 70 Q 71 Q 72 Q 73 Q 74 Q 75 Q 76 Q 77 Q 78 Q 79 Q 80 Q 81 Q 82 Q 83 Q 84 Q 85 Q 86 Q 87 Q 88 Q 89 Q 90 Q 91 Q 92 Q 93 Q 94 Q 95 Q 96 Q 97 Q 98 Q 99 Q 100 Q 101 Q 102 Q 103 Q 104 Q 105 Q 106 Q 107 Q 108 Q 109 Q 110 Q 111 Q 112 Q 113 Q 114 Q 115 Q 116 Q 117 Q 118 Q 119 Q 120 Q 121 Q 122 Q 123 Q 124 Q 125 Q 126 Q 127 Q 128 Q 129 Q 130 Q 131 Q 132 Q 133 Q 134 Q 135 Q 136 Q 137 Q 138 Q 139 Q 140 Q 141 Q 142 Q 143 Q 144 Q 145 Q 146 Q 147 Q 148 Q 149 Q 150 Q 151 Q 152 Q 153 Q 154 Q 155 Q 156 Q 157 Q 158 Q 159 Q 160 Q 161 Q 162 Q 163 Q 164 Q 165 Q 166 Q 167 Q 168 Q 169 Q 170 Q 171 Q 172 Q 173 Q 174 Q 175 Q 176 Q 177 Q 178 Q 179 Q 180 Q 181 Q 182 Q 183 Q 184 Q 185 Q 186 Q 187 Q 188 Q 189 Q 190 Q 191 Q 192 Q 193 Q 194 Q 195 Q 196 Q 197 Q 198 Q 199 Q 200 Q 201 Q 202 Q 203 Q 204 Q 205 Q 206 Q 207 Q 208 Q 209 Q 210 Q 211 Q 212 Q 213 Q 214 Q 215 Q 216 Q 217 Q 218 Q 219 Q 220 Q 221 Q 222 Q 223 Q 224 Q 225 Q 226 Q 227 Q 228 Q 229 Q 230 Q 231 Q 232 Q 233 Q 234 Q 235 Q 236 Q 237 Q 238 Q 239 Q 240 Q 241 Q 242 Q 243 Q 244 Q 245 Q 246 Q 247 Q 248 Q 249 Q 250 Q 251 Q 252 Q 253 Q 254 Q 255 Q 256 Q 257 Q 258 Q 259 Q 260 Q 261 Q 262 Q 263 Q 264 Q 265 Q 266 Q 267 Q 268 Q 269 Q 270 Q 271 Q 272 Q 273 Q 274 Q 275 Q 276 Q 277 Q 278 Q 279 Q 280 Q 281 Q 282 Q 283 Q 284 Q 285 Q 286 Q 287 Q 288 Q 289 Q 290 Q 291 Q 292 Q 293 Q 294 Q 295 Q 296 Q 297 Q 298 Q 299 Q 300 Q 301 Q 302 Q 303 Q 304 Q 305 Q 306 Q 307 Q 308 Q 309 Q 310 Q 311 Q 312 Q 313 Q 314 Q 315 Q 316 Q 317 Q 318 Q 319 Q 320 Q 321 Q 322 Q 323 Q 324 Q 325 Q 326 Q 327 Q 328 Q 329 Q 330 Q 331 Q 332 Q 333 Q 334 Q 335 Q 336 Q 337 Q 338 Q 339 Q 340 Q 341 Q 342 Q 343 Q 344 Q 345 Q 346 Q 347 Q 348 Q 349 Q 350 Q 351 Q 352 Q 353 Q 354 Q 355 Q 356 Q 357 Q 358 Q 359 Q 360 Q 361 Q 362 Q 363 Q 364 Q 365 Q 366 Q 367 Q 368 Q 369 Q 370 Q 371 Q 372 Q 373 Q 374 Q 375 Q 376 Q 377 Q 378 Q 379 Q 380 Q 381 Q 382 Q 383 Q 384 Q 385 Q 386 Q 387 Q 388 Q 389 Q 390 Q 391 Q 392 Q 393 Q 394 Q 395 Q 396 Q 397 Q 398 Q 399 Q 400 Q 401 Q 402 Q 403 Q 404 Q 405 Q 406 Q 407 Q 408 Q 409 Q 410 Q 411 Q 412 Q 413 Q 414 Q 415 Q 416 Q 417 Q 418 Q 419 Q 420 Q 421 Q 422 Q 423 Q 424 Q 425 Q 426 Q 427 Q 428 Q 429 Q 430 Q 431 Q 432 Q 433 Q 434 Q 435 Q 436 Q 437 Q 438 Q 439 Q 440 Q 441 Q 442 Q 443 Q 444 Q 445 Q 446 Q 447 Q 448 Q 449 Q 450 Q 451 Q 452 Q 453 Q 454 Q 455 Q 456 Q 457 Q 458 Q 459 Q 460 Q 461 Q 462 Q 463 Q 464 Q 465 Q 466 Q 467 Q 468 Q 469 Q 470 Q 471 Q 472 Q 473 Q 474 Q 475 Q 476 Q 477 Q 478 Q 479 Q 480 Q 481 Q 482 Q 483 Q 484 Q 485 Q 486 Q 487 Q 488 Q 489 Q 490 Q 491 Q 492 Q 493 Q 494 Q 495 Q 496 Q 497 Q 498 Q 499 Q 500 Q 501 Q 502 Q 503 Q 504 Q 505 Q 506 Q 507 Q 508 Q 509 Q 510 Q 511 Q 512 Q 513 Q 514 Q 515 Q 516 Q 517 Q 518 Q 519 Q 520 Q 521 Q 522 Q 523 Q 524 Q 525 Q 526 Q 527 Q 528 Q 529 Q 530 Q 531 Q 532 Q 533 Q 534 Q 535 Q 536 Q 537 Q 538 Q 539 Q 540 Q 541 Q 542 Q 543 Q 544 Q 545 Q 546 Q 547 Q 548 Q 549 Q 550 Q 551 Q 552 Q 553 Q 554 Q 555 Q 556 Q 557 Q 558 Q 559 Q 560 Q 561 Q 562 Q 563 Q 564 Q 565 Q 566 Q 567 Q 568 Q 569 Q 570 Q 571 Q 572 Q 573 Q 574 Q 575 Q 576 Q 577 Q 578 Q 579 Q 580 Q 581 Q 582 Q 583 Q 584 Q 585 Q 586 Q 587 Q 588 Q 589 Q 590 Q 591 Q 592 Q 593 Q 594 Q 595 Q 596 Q 597 Q 598 Q 599 Q 600 Q 601 Q 602 Q 603 Q 604 Q 605 Q 606 Q 607 Q 608 Q 609 Q 610 Q 611 Q 612 Q 613 Q 614 Q 615 Q 616 Q 617 Q 618 Q 619 Q 620 Q 621 Q 622 Q 623 Q 624 Q 625 Q 626 Q 627 Q 628 Q 629 Q 630 Q 631 Q 632 Q 633 Q 634 Q 635 Q 636 Q 637 Q 638 Q 639 Q 640 Q 641 Q 642 Q 643 Q 644 Q 645 Q 646 Q 647 Q 648 Q 649 Q 650 Q 651 Q 652 Q 653 Q 654 Q 655 Q 656 Q 657 Q 658 Q 659 Q 660 Q 661 Q 662 Q 663 Q 664 Q 665 Q 666 Q 667 Q 668 Q 669 Q 670 Q 671 Q 672 Q 673 Q 674 Q 675 Q 676 Q 677 Q 678 Q 679 Q 680 Q 681 Q 682 Q 683 Q 684 Q 685 Q 686 Q 687 Q 688 Q 689 Q 690 Q 691 Q 692 Q 693 Q 694 Q 695 Q 696 Q 697 Q 698 Q 699 Q 700 Q 701 Q 702 Q 703 Q 704 Q 705 Q 706 Q 707 Q 708 Q 709 Q 710 Q 711 Q 712 Q 713 Q 714 Q 715 Q 716 Q 717 Q 718 Q 719 Q 720 Q 721 Q 722 Q 723 Q 724 Q 725 Q 726 Q 727 Q 728 Q
+-------
+TIMINGS
+-------
+
+Total execution time ... 22659.022 sec
+
+Fock Matrix Formation ... 111.268 sec ( 0.5%)
+First Half Transformation ... 608.514 sec ( 2.7%)
+Second Half Transformation ... 7.365 sec ( 0.0%)
+Initial Guess ... 0.639 sec ( 0.0%)
+DIIS Solver ... 202.721 sec ( 0.9%)
+State Vector Update ... 15.987 sec ( 0.1%)
+Sigma-vector construction ... 18261.376 sec ( 80.6%)
+ <0|H|D> ... 1.350 sec ( 0.0% of sigma)
+ <D|H|D>(0-ext Fock) ... 40.168 sec ( 0.2% of sigma)
+ <D|H|D>(0-ext) ... 557.376 sec ( 3.1% of sigma)
+ <D|H|D>(2-ext Fock) ... 12.080 sec ( 0.1% of sigma)
+ <D|H|D>(2-ext) ... 1442.365 sec ( 7.9% of sigma)
+ <D|H|D>(4-ext) ... 6497.098 sec ( 35.6% of sigma)
+ <S|H|0> ... 3140.431 sec ( 17.2% of sigma)
+ <S|H|S> ... 0.020 sec ( 0.0% of sigma)
+ <S|H|D>(1-ext) ... 8.778 sec ( 0.0% of sigma)
+ <D|H|S>(1-ext) ... 69.920 sec ( 0.4% of sigma)
+ Fock-dressing ... 4330.177 sec ( 23.7% of sigma)
+ (ik|jl)-dressing ... 600.224 sec ( 3.3% of sigma)
+ (ij|ab),(ia|jb)-dressing ... 1519.546 sec ( 8.3% of sigma)
+ Pair energies ... 1.177 sec ( 0.0% of sigma)
+Total Time for computing (T) ... 3426.477 sec ( 15.1% of ALL)
+ I/O of integral and amplitudes ... 332.925 sec ( 9.7% of (T))
+ External N**7 contributions ... 2321.330 sec ( 67.7% of (T))
+ Internal N**7 contributions ... 382.252 sec ( 11.2% of (T))
+ N**6 triples energy contributions ... 388.823 sec ( 11.3% of (T))
+
+ ************************************************************
+ * Shut down parallel processing *
+ ************************************************************
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -4165.451765049099
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 0.00065 0.00007 0.00007
+Nuclear contribution : -0.00000 0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : 0.00065 0.00007 0.00007
+ -----------------------------------------
+Magnitude (a.u.) : 0.00065
+Magnitude (Debye) : 0.00166
+
+
+ *** MDCI DENSITY ***
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.mdcip.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 0.00155 0.00505 0.00243
+Nuclear contribution : -0.00000 0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : 0.00155 0.00505 0.00243
+ -----------------------------------------
+Magnitude (a.u.) : 0.00581
+Magnitude (Debye) : 0.01477
+
+
+Timings for individual modules:
+
+Sum of individual times ... 30612.853 sec (= 510.214 min)
+GTO integral calculation ... 120.197 sec (= 2.003 min) 0.4 %
+SCF iterations ... 7831.329 sec (= 130.522 min) 25.6 %
+MDCI module ... 22661.327 sec (= 377.689 min) 74.0 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 8 hours 30 minutes 17 seconds 330 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984805.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 100.83 GB
+
+average CPU usage: 97.5 %
+
diff --git a/parser/output_files/orca3.2984807.out b/parser/output_files/orca3.2984807.out
new file mode 100644
index 0000000000000000000000000000000000000000..b847c01c302600be850a58ff7e2ce489cdf5f9d4
--- /dev/null
+++ b/parser/output_files/orca3.2984807.out
@@ -0,0 +1,919 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+WARNING: Replacing TZV by TZV-ZORA
+Your calculation utilizes the basis: TZV-ZORA
+Cite in your paper:
+H - Ba, Hf - Hg: D. A. Pantazis, X. Y. Chen, C. R. Landis and F. Neese, J. Chem. Theory Comput. 4, 908 (2008)
+La-Lu : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 5, 2229 (2009)
+Ac-Lr : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011)
+Tl-Rn : D. A. Pantazis and F. Neese, Theor. Chem. Acc. 131, 1292 (2012)
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! BP86 def2-TZVP(-f) def2-TZVP/J ZORA TightSCF
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> #%tddft OrbWin[0] = 0,0,-1,-1
+| 6> # NRoots 25
+| 7> # MaxDim 150
+| 8> # DoQuad true
+| 9> # end
+| 10> #
+| 11> * int 0 1
+| 12> Zr 0 0 0 0 0 0
+| 13> Cl 1 2 3 2.15 0 0
+| 14> Cl 1 2 3 2.15 109.4712 0
+| 15> Cl 1 2 3 2.15 109.4712 120
+| 16> Cl 1 2 3 2.15 109.4712 240
+| 17> *
+| 18>
+| 19> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ Zr 0.000000 0.000000 0.000000
+ Cl 2.150000 0.000000 0.000000
+ Cl -0.716666 2.027040 0.000000
+ Cl -0.716666 -1.013520 -1.755468
+ Cl -0.716666 -1.013520 1.755468
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 Zr 40.0000 0 91.220 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 Cl 17.0000 0 35.453 4.062911187930691 0.000000000000000 0.000000000000000
+ 2 Cl 17.0000 0 35.453 -1.354302349776838 3.830549890864406 0.000000000000000
+ 3 Cl 17.0000 0 35.453 -1.354302349776838 -1.915274945432202 -3.317353515952285
+ 4 Cl 17.0000 0 35.453 -1.354302349776838 -1.915274945432205 3.317353515952284
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ Cl 1 2 3 2.150000 0.000 0.000
+ Cl 1 2 3 2.150000 109.471 0.000
+ Cl 1 2 3 2.150000 109.471 120.000
+ Cl 1 2 3 2.150000 109.471 240.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ Cl 1 2 3 4.062911 0.000 0.000
+ Cl 1 2 3 4.062911 109.471 0.000
+ Cl 1 2 3 4.062911 109.471 120.000
+ Cl 1 2 3 4.062911 109.471 240.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 19s14p9d1f contracted to 12s9p5d1f pattern {811111111111/611111111/51111/1}
+ Group 2 Type Cl : 14s9p3d contracted to 8s4p2d pattern {71111111/6111/21}
+
+Atom 0Zr basis set group => 1
+Atom 1Cl basis set group => 2
+Atom 2Cl basis set group => 2
+Atom 3Cl basis set group => 2
+Atom 4Cl basis set group => 2
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 26s7p4d3f4g contracted to 26s7p4d3f4g pattern {11111111111111111111111111/1111111/1111/111/1111}
+ Group 2 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1}
+
+Atom 0Zr basis set group => 1
+Atom 1Cl basis set group => 2
+Atom 2Cl basis set group => 2
+Atom 3Cl basis set group => 2
+Atom 4Cl basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 147
+ # of primitive gaussian functions ... 337
+ # of contracted shells ... 83
+ # of contracted basis functions ... 191
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 8
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 152
+ # of primitive gaussian functions ... 432
+ # of contracted shells ... 112
+ # of contracted aux-basis functions ... 328
+ Highest angular momentum ... 4
+ Maximum contraction depth ... 7
+Ratio of auxiliary to basis functions ... 1.72
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.001 sec) 2676 of 3486 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.037 sec)
+ Shell pair data done in ( 0.038 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.735 sec ( 0.012 min)
+ One electron matrix time ... 0.019 sec ( 0.000 min) = 2.6%
+ Schwartz matrix evaluation time ... 0.517 sec ( 0.009 min) = 70.4%
+ Two index repulsion integral time ... 0.011 sec ( 0.000 min) = 1.6%
+ Cholesky decomposition of V ... 0.116 sec ( 0.002 min) = 15.8%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+------------------------------------------------------------------------------
+ ORCA RELATIVISTIC HAMILTONIAN
+------------------------------------------------------------------------------
+
+Relativistic Method ... ZORA(MP)
+Treatment of potential ... Van Wuellen
+Nucleus model ... Point Nucleus
+Speed of light used ... 137.03598950000000
+
+
+ *************************************************
+ * ZERO ORDER REGULAR APPROXIMATION *
+ * ZORA(MP) *
+ * Programmed by FN according to *
+ * C. van Wuellen *
+ * J. Chem. Phys. (1998) vol 109, 392-399 *
+ *************************************************
+
+Terms included in model potential: +V(e,N)+V(C)+V(Xa)+V(VWN-V)
+Basis function cutoff value ... 1.000000e-11
+Loading the fitted atomic densities (ZORA) ... done
+Calculating the cutoffs ... done
+Number of fit functions ... 92
+Setting up the integration grid ... done
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... P86
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 328
+
+Relativistic Settings:
+ Scalar relativistic method .... ZORA
+ Speed of light used Velit .... 137.035989
+Orbital energies will be scaled
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 108
+ Basis Dimension Dim .... 191
+ Nuclear Repulsion ENuc .... 930.8236455503 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ Energy Change TolE .... 1.000e-08 Eh
+ 1-El. energy change .... 1.000e-05 Eh
+ DIIS Error TolErr .... 5.000e-07
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.792e-04
+Time for diagonalization ... 0.029 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.007 sec
+Total time needed ... 0.036 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 10656 ( 0.0 sec)
+# of grid points (after weights+screening) ... 10503 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 10503
+Total number of batches ... 166
+Average number of points per batch ... 63
+Average number of grid points per atom ... 2101
+Average number of shells per batch ... 38.98 (46.97%)
+Average number of basis functions per batch ... 108.75 (56.94%)
+Average number of large shells per batch ... 31.26 (80.20%)
+Average number of large basis fcns per batch ... 87.95 (80.87%)
+Maximum spatial batch extension ... 30.45, 39.26, 21.00 au
+Average spatial batch extension ... 5.72, 5.34, 4.78 au
+
+Time for grid setup = 0.126 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading ZORA relativistic densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.2 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.2 sec)
+ promolecular density results
+ # of electrons = 107.999702474
+ EX = -225.849716637
+ EC = -5.370367907
+ EX+EC = -231.220084544
+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 ( 0.6 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -5481.1303746611 0.000000000000 0.04184036 0.00091010 0.7720475 0.7000
+ 1 -5481.1619318704 -0.031557209378 0.02647139 0.00063337 0.5298802 0.7000
+ 2 -5481.1760486043 -0.014116733881 0.01148448 0.00032531 0.3643724 0.7000
+ 3 -5481.1838640668 -0.007815462502 0.00403138 0.00014535 0.2510029 0.7000
+ ***Turning on DIIS***
+ 4 -5481.1891712746 -0.005307207765 0.00231442 0.00006462 0.1731042 0.7000
+ 5 -5481.1929127890 -0.003741514375 0.00145195 0.00003144 0.1194676 0.7000
+ 6 -5481.1955377527 -0.002624963765 0.00333162 0.00006560 0.0832980 0.0000
+ 7 -5481.2016535003 -0.006115747626 0.00093026 0.00001788 0.0002872 0.0000
+ 8 -5481.2016534956 0.000000004741 0.00035287 0.00000796 0.0002798 0.0000
+ 9 -5481.2016546348 -0.000001139155 0.00000970 0.00000044 0.0000097 0.0000
+ 10 -5481.2016546242 0.000000010595 0.00000962 0.00000028 0.0000189 0.0000
+ 11 -5481.2016545945 0.000000029636 0.00000201 0.00000004 0.0000017 0.0000
+ ***DIIS convergence achieved***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 12 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 37634 ( 0.0 sec)
+# of grid points (after weights+screening) ... 36983 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.6 sec
+
+Total number of grid points ... 36983
+Total number of batches ... 581
+Average number of points per batch ... 63
+Average number of grid points per atom ... 7397
+Average number of shells per batch ... 34.78 (41.90%)
+Average number of basis functions per batch ... 97.17 (50.87%)
+Average number of large shells per batch ... 27.52 (79.12%)
+Average number of large basis fcns per batch ... 77.74 (80.01%)
+Maximum spatial batch extension ... 25.65, 28.79, 31.14 au
+Average spatial batch extension ... 3.82, 3.73, 3.59 au
+
+Final grid set up in 0.6 sec
+Final integration ... done ( 0.6 sec)
+Change in XC energy ... 0.001037374
+Integrated number of electrons ... 108.000061932
+Previous integrated no of electrons ... 108.000401565
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -5481.20061727 Eh -149151.05149 eV
+
+Components:
+Nuclear Repulsion : 930.82364555 Eh 25328.99910 eV
+Electronic Energy : -6412.02426282 Eh -174480.05059 eV
+
+One Electron Energy: -9411.10283191 Eh -256089.12738 eV
+Two Electron Energy: 2999.07856909 Eh 81609.07679 eV
+
+Virial components:
+Potential Energy : -11068.64135488 Eh -301193.04362 eV
+Kinetic Energy : 5587.44073761 Eh 152041.99214 eV
+Virial Ratio : 1.98098591
+
+
+DFT components:
+N(Alpha) : 54.000030966219 electrons
+N(Beta) : 54.000030966219 electrons
+N(Total) : 108.000061932439 electrons
+E(X) : -223.977998664729 Eh
+E(C) : -5.368142484149 Eh
+E(XC) : -229.346141148878 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -4.9628e-08 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 5.5475e-07 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 1.5255e-08 Tolerance : 5.0000e-09
+ Last DIIS Error ... 3.8128e-07 Tolerance : 5.0000e-07
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -668.895272 -18201.5657
+ 1 2.0000 -101.505495 -2762.1049
+ 2 2.0000 -101.505439 -2762.1034
+ 3 2.0000 -101.505178 -2762.0963
+ 4 2.0000 -101.505178 -2762.0963
+ 5 2.0000 -91.105622 -2479.1100
+ 6 2.0000 -81.236062 -2210.5456
+ 7 2.0000 -81.236060 -2210.5456
+ 8 2.0000 -81.236058 -2210.5455
+ 9 2.0000 -14.857672 -404.2978
+ 10 2.0000 -11.655421 -317.1601
+ 11 2.0000 -11.655402 -317.1596
+ 12 2.0000 -11.655400 -317.1595
+ 13 2.0000 -9.272091 -252.3064
+ 14 2.0000 -9.272070 -252.3058
+ 15 2.0000 -9.271925 -252.3019
+ 16 2.0000 -9.271924 -252.3019
+ 17 2.0000 -7.027327 -191.2233
+ 18 2.0000 -7.027217 -191.2203
+ 19 2.0000 -7.027217 -191.2203
+ 20 2.0000 -7.027212 -191.2202
+ 21 2.0000 -7.025997 -191.1871
+ 22 2.0000 -7.025886 -191.1841
+ 23 2.0000 -7.025880 -191.1839
+ 24 2.0000 -7.025858 -191.1833
+ 25 2.0000 -7.025743 -191.1802
+ 26 2.0000 -7.025743 -191.1802
+ 27 2.0000 -7.025587 -191.1759
+ 28 2.0000 -7.025587 -191.1759
+ 29 2.0000 -6.403624 -174.2515
+ 30 2.0000 -6.403495 -174.2480
+ 31 2.0000 -6.403484 -174.2477
+ 32 2.0000 -6.402045 -174.2085
+ 33 2.0000 -6.401938 -174.2056
+ 34 2.0000 -2.000239 -54.4293
+ 35 2.0000 -1.209662 -32.9166
+ 36 2.0000 -1.209629 -32.9157
+ 37 2.0000 -1.209576 -32.9142
+ 38 2.0000 -0.773853 -21.0576
+ 39 2.0000 -0.757614 -20.6157
+ 40 2.0000 -0.757609 -20.6156
+ 41 2.0000 -0.757593 -20.6152
+ 42 2.0000 -0.366561 -9.9746
+ 43 2.0000 -0.366490 -9.9727
+ 44 2.0000 -0.366456 -9.9718
+ 45 2.0000 -0.361554 -9.8384
+ 46 2.0000 -0.360131 -9.7997
+ 47 2.0000 -0.360112 -9.7991
+ 48 2.0000 -0.326370 -8.8810
+ 49 2.0000 -0.326345 -8.8803
+ 50 2.0000 -0.326320 -8.8796
+ 51 2.0000 -0.309424 -8.4199
+ 52 2.0000 -0.309347 -8.4177
+ 53 2.0000 -0.309331 -8.4173
+ 54 0.0000 -0.097109 -2.6425
+ 55 0.0000 -0.097075 -2.6415
+ 56 0.0000 -0.060109 -1.6356
+ 57 0.0000 -0.060094 -1.6352
+ 58 0.0000 -0.060051 -1.6341
+ 59 0.0000 -0.025027 -0.6810
+ 60 0.0000 0.096860 2.6357
+ 61 0.0000 0.097190 2.6447
+ 62 0.0000 0.097295 2.6475
+ 63 0.0000 0.144963 3.9446
+ 64 0.0000 0.233802 6.3621
+ 65 0.0000 0.233907 6.3649
+ 66 0.0000 0.234226 6.3736
+ 67 0.0000 0.264632 7.2010
+ 68 0.0000 0.270731 7.3670
+ 69 0.0000 0.270824 7.3695
+ 70 0.0000 0.281622 7.6633
+ 71 0.0000 0.281717 7.6659
+ 72 0.0000 0.281837 7.6692
+ 73 0.0000 0.287377 7.8199
+ 74 0.0000 0.287382 7.8201
+ 75 0.0000 0.287482 7.8228
+ 76 0.0000 0.295548 8.0423
+ 77 0.0000 0.295708 8.0466
+ 78 0.0000 0.295883 8.0514
+ 79 0.0000 0.327732 8.9180
+ 80 0.0000 0.327742 8.9183
+ 81 0.0000 0.342369 9.3163
+ 82 0.0000 0.342555 9.3214
+ 83 0.0000 0.342644 9.3238
+ 84 0.0000 0.382594 10.4109
+ 85 0.0000 0.382794 10.4164
+ 86 0.0000 0.382818 10.4170
+ 87 0.0000 0.393916 10.7190
+ 88 0.0000 0.393940 10.7196
+ 89 0.0000 0.414760 11.2862
+ 90 0.0000 0.441223 12.0063
+ 91 0.0000 0.441313 12.0087
+ 92 0.0000 0.441628 12.0173
+ 93 0.0000 0.570152 15.5146
+ 94 0.0000 0.570407 15.5216
+ 95 0.0000 0.570478 15.5235
+ 96 0.0000 0.641627 17.4596
+ 97 0.0000 0.641980 17.4692
+ 98 0.0000 0.641987 17.4693
+ 99 0.0000 0.764272 20.7969
+ 100 0.0000 0.764696 20.8084
+ 101 0.0000 0.765090 20.8192
+ 102 0.0000 0.780282 21.2326
+ 103 0.0000 0.780346 21.2343
+ 104 0.0000 0.962191 26.1825
+ 105 0.0000 1.005195 27.3527
+ 106 0.0000 1.005283 27.3551
+ 107 0.0000 1.005376 27.3577
+ 108 0.0000 1.042675 28.3726
+ 109 0.0000 1.042914 28.3791
+ 110 0.0000 1.043192 28.3867
+ 111 0.0000 1.093297 29.7501
+ 112 0.0000 1.216542 33.1038
+ 113 0.0000 1.217195 33.1215
+ 114 0.0000 1.218112 33.1465
+ 115 0.0000 1.554956 42.3125
+ 116 0.0000 1.624077 44.1934
+ 117 0.0000 1.626244 44.2523
+ 118 0.0000 1.635866 44.5142
+ 119 0.0000 1.636661 44.5358
+ 120 0.0000 1.638099 44.5749
+ 121 0.0000 1.674461 45.5644
+ 122 0.0000 1.674629 45.5690
+ 123 0.0000 1.676003 45.6064
+ 124 0.0000 1.739445 47.3327
+ 125 0.0000 1.740174 47.3525
+ 126 0.0000 1.740599 47.3641
+ 127 0.0000 1.820619 49.5416
+ 128 0.0000 1.821209 49.5576
+ 129 0.0000 1.821788 49.5734
+ 130 0.0000 1.850679 50.3595
+ 131 0.0000 1.851332 50.3773
+ 132 0.0000 1.852184 50.4005
+ 133 0.0000 1.947146 52.9845
+ 134 0.0000 1.947159 52.9849
+ 135 0.0000 2.018417 54.9239
+ 136 0.0000 2.161088 58.8062
+ 137 0.0000 2.161565 58.8192
+ 138 0.0000 2.212822 60.2139
+ 139 0.0000 2.213202 60.2243
+ 140 0.0000 2.213316 60.2274
+ 141 0.0000 2.214341 60.2553
+ 142 0.0000 2.214355 60.2557
+ 143 0.0000 2.216144 60.3043
+ 144 0.0000 2.226301 60.5807
+ 145 0.0000 2.226650 60.5902
+ 146 0.0000 2.226952 60.5984
+ 147 0.0000 2.309102 62.8338
+ 148 0.0000 2.309224 62.8372
+ 149 0.0000 2.525383 68.7192
+ 150 0.0000 2.766099 75.2694
+ 151 0.0000 2.766364 75.2766
+ 152 0.0000 2.766397 75.2775
+ 153 0.0000 3.668295 99.8194
+ 154 0.0000 3.668391 99.8220
+ 155 0.0000 3.669138 99.8423
+ 156 0.0000 5.082032 138.2891
+ 157 0.0000 5.082438 138.3002
+ 158 0.0000 5.083497 138.3290
+ 159 0.0000 5.163284 140.5001
+ 160 0.0000 9.641532 262.3594
+ 161 0.0000 9.642385 262.3826
+ 162 0.0000 9.815694 267.0986
+ 163 0.0000 9.817183 267.1391
+ 164 0.0000 9.817423 267.1457
+ 165 0.0000 11.458789 311.8095
+ 166 0.0000 11.571022 314.8635
+ 167 0.0000 11.571532 314.8774
+ 168 0.0000 11.572206 314.8957
+ 169 0.0000 21.736364 591.4765
+ 170 0.0000 21.736558 591.4818
+ 171 0.0000 21.736651 591.4844
+ 172 0.0000 21.806648 593.3891
+ 173 0.0000 36.226840 985.7824
+ 174 0.0000 36.227043 985.7879
+ 175 0.0000 36.227194 985.7921
+ 176 0.0000 51.170364 1392.4164
+ 177 0.0000 137.013994 3728.3403
+ 178 0.0000 137.014136 3728.3442
+ 179 0.0000 137.014252 3728.3473
+ 180 0.0000 137.077676 3730.0732
+ 181 0.0000 162.462369 4420.8258
+ 182 0.0000 459.914872 12514.9199
+ 183 0.0000 459.914889 12514.9204
+ 184 0.0000 459.914898 12514.9206
+ 185 0.0000 844.231257 22972.7004
+ 186 0.0000 911.642004 24807.0401
+ 187 0.0000 911.642156 24807.0442
+ 188 0.0000 911.642295 24807.0480
+ 189 0.0000 911.741113 24809.7370
+ 190 0.0000 5411.672791 147259.1032
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 Zr: 1.021456
+ 1 Cl: -0.255770
+ 2 Cl: -0.256016
+ 3 Cl: -0.254835
+ 4 Cl: -0.254835
+Sum of atomic charges: 0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 Zrs : 8.196772 s : 8.196772
+ pz : 6.094046 p : 18.280362
+ px : 6.092940
+ py : 6.093376
+ dz2 : 2.488240 d : 12.377181
+ dxz : 2.451516
+ dyz : 2.481818
+ dx2y2 : 2.503057
+ dxy : 2.452550
+ f0 : 0.022258 f : 0.124229
+ f+1 : 0.014628
+ f-1 : 0.015871
+ f+2 : 0.021768
+ f-2 : 0.013580
+ f+3 : 0.015404
+ f-3 : 0.020718
+ 1 Cls : 5.945168 s : 5.945168
+ pz : 3.799530 p : 11.277728
+ px : 3.678510
+ py : 3.799689
+ dz2 : 0.003198 d : 0.032874
+ dxz : 0.010312
+ dyz : 0.000505
+ dx2y2 : 0.008618
+ dxy : 0.010241
+ 2 Cls : 5.945318 s : 5.945318
+ pz : 3.799554 p : 11.277834
+ px : 3.785980
+ py : 3.692300
+ dz2 : 0.003194 d : 0.032863
+ dxz : 0.001507
+ dyz : 0.009281
+ dx2y2 : 0.009270
+ dxy : 0.009610
+ 3 Cls : 5.944681 s : 5.944681
+ pz : 3.718654 p : 11.277273
+ px : 3.786095
+ py : 3.772524
+ dz2 : 0.009770 d : 0.032882
+ dxz : 0.007577
+ dyz : 0.008175
+ dx2y2 : 0.003831
+ dxy : 0.003529
+ 4 Cls : 5.944681 s : 5.944681
+ pz : 3.718654 p : 11.277273
+ px : 3.786095
+ py : 3.772524
+ dz2 : 0.009770 d : 0.032882
+ dxz : 0.007577
+ dyz : 0.008175
+ dx2y2 : 0.003831
+ dxy : 0.003529
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 Zr: -0.330095
+ 1 Cl: 0.082439
+ 2 Cl: 0.082429
+ 3 Cl: 0.082613
+ 4 Cl: 0.082613
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 Zrs : 8.240332 s : 8.240332
+ pz : 6.237011 p : 18.711027
+ px : 6.236964
+ py : 6.237052
+ dz2 : 2.651377 d : 13.099471
+ dxz : 2.563673
+ dyz : 2.634019
+ dx2y2 : 2.686450
+ dxy : 2.563951
+ f0 : 0.043352 f : 0.279266
+ f+1 : 0.036735
+ f-1 : 0.043659
+ f+2 : 0.042614
+ f-2 : 0.030000
+ f+3 : 0.041234
+ f-3 : 0.041671
+ 1 Cls : 5.664403 s : 5.664403
+ pz : 3.750180 p : 11.185020
+ px : 3.684572
+ py : 3.750268
+ dz2 : 0.011590 d : 0.068138
+ dxz : 0.011219
+ dyz : 0.000662
+ dx2y2 : 0.033481
+ dxy : 0.011187
+ 2 Cls : 5.664425 s : 5.664425
+ pz : 3.750285 p : 11.185001
+ px : 3.742882
+ py : 3.691834
+ dz2 : 0.011591 d : 0.068145
+ dxz : 0.001824
+ dyz : 0.010059
+ dx2y2 : 0.024625
+ dxy : 0.020046
+ 3 Cls : 5.664460 s : 5.664460
+ pz : 3.706306 p : 11.184778
+ px : 3.742982
+ py : 3.735490
+ dz2 : 0.018634 d : 0.068149
+ dxz : 0.015490
+ dyz : 0.023196
+ dx2y2 : 0.004450
+ dxy : 0.006378
+ 4 Cls : 5.664460 s : 5.664460
+ pz : 3.706306 p : 11.184778
+ px : 3.742982
+ py : 3.735490
+ dz2 : 0.018634 d : 0.068149
+ dxz : 0.015490
+ dyz : 0.023196
+ dx2y2 : 0.004450
+ dxy : 0.006378
+
+
+ *****************************
+ * 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 Zr 38.9785 40.0000 1.0215 4.7641 4.7641 0.0000
+ 1 Cl 17.2558 17.0000 -0.2558 1.3305 1.3305 0.0000
+ 2 Cl 17.2560 17.0000 -0.2560 1.3300 1.3300 -0.0000
+ 3 Cl 17.2548 17.0000 -0.2548 1.3318 1.3318 0.0000
+ 4 Cl 17.2548 17.0000 -0.2548 1.3318 1.3318 -0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-Zr, 1-Cl) : 1.1903 B( 0-Zr, 2-Cl) : 1.1897 B( 0-Zr, 3-Cl) : 1.1920
+B( 0-Zr, 4-Cl) : 1.1920
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 8 sec
+
+Total time .... 8.232 sec
+Sum of individual times .... 8.804 sec (106.9%)
+
+Fock matrix formation .... 7.111 sec ( 86.4%)
+ Coulomb formation .... 4.170 sec ( 58.6% of F)
+ Split-RI-J .... 3.950 sec ( 55.5% of F)
+ XC integration .... 2.873 sec ( 40.4% of F)
+ Basis function eval. .... 0.598 sec ( 20.8% of XC)
+ Density eval. .... 0.542 sec ( 18.9% of XC)
+ XC-Functional eval. .... 0.168 sec ( 5.9% of XC)
+ XC-Potential eval. .... 1.243 sec ( 43.3% of XC)
+Diagonalization .... 0.246 sec ( 3.0%)
+Density matrix formation .... 0.012 sec ( 0.1%)
+Population analysis .... 0.020 sec ( 0.2%)
+Initial guess .... 0.635 sec ( 7.7%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.075 sec ( 0.9%)
+Grid generation .... 0.706 sec ( 8.6%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -5481.200617269881
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 0.00008 0.00118 -0.00000
+Nuclear contribution : 0.00000 0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : 0.00008 0.00118 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.00119
+Magnitude (Debye) : 0.00302
+
+
+Timings for individual modules:
+
+Sum of individual times ... 10.941 sec (= 0.182 min)
+GTO integral calculation ... 1.123 sec (= 0.019 min) 10.3 %
+Relativistic integrals ... 0.653 sec (= 0.011 min) 6.0 %
+SCF iterations ... 9.165 sec (= 0.153 min) 83.8 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 12 seconds 256 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984807.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.20 GB
+
+average CPU usage: 7.8 %
+
diff --git a/parser/output_files/orca3.2984811.out b/parser/output_files/orca3.2984811.out
new file mode 100644
index 0000000000000000000000000000000000000000..a09ab9edf7fd4b22a7e0b8e78eec63f8fd1cdbfd
--- /dev/null
+++ b/parser/output_files/orca3.2984811.out
@@ -0,0 +1,823 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-VDZ
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+Your calculation utilizes the basis: Ahlrichs SVPalls1+f
+Cite in your paper:
+Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
+
+Your calculation utilizes pol. fcns from basis: Ahlrichs polarization
+Cite in your paper:
+H - Kr: R. Ahlrichs and coworkers, unpublished
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+
+WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block)
+Your calculation utilizes aux bases from the TurboMole library
+Cite in your paper:
+The Ahlrichs auxiliary basis sets were obtained from the TurboMole
+basis set library under ftp.chemie.uni-karlsruhe.de/pub/jbasen
+H - Ba; Hf - At:
+ 1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
+ Chem. Phys. Letters 240, 283 (1995).
+ 2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
+ Theor. Chem. Acc. 97, 119 (1997)
+Rb-I : uncontracted bases constructed by FN 'by inspection' (01/2002)
+
+
+ Standard SV/J expansion basis used (GTOAUX=VDZ_J)
+
+Now building the actual basis set
+
+WARNING: your system is open-shell and RHF/RKS was chosen
+ ===> : WILL SWITCH to UHF/UKS
+
+
+WARNING: Direct SCF is incompatible with ReadInts=true
+ ===> : ReadInts is disabled
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> # -----------------------------------------------------
+| 2> #! UKS LSD SVP grid5 NoFinalGrid TightSCF KeepInts
+| 3> # -----------------------------------------------------
+| 4> #%eprnmr gtensor 1 end
+| 5> #* int 0 2
+| 6> #B 0 0 0 0 0 0
+| 7> #O 1 0 0 1.2049 0 0
+| 8> #*
+| 9> # *************************************************
+| 10> # ****** This starts the input for the next job *
+| 11> # *************************************************
+| 12> #$new_job
+| 13> # --------------------------------------------------
+| 14> ! BP86 SVP SmallPrint ReadInts NoKeepInts
+| 15> # --------------------------------------------------
+| 16> %eprnmr gtensor 1 end
+| 17> * int 0 2
+| 18> B 0 0 0 0 0 0
+| 19> O 1 0 0 1.2049 0 0
+| 20> *
+| 21>
+| 22> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ B 0.000000 0.000000 0.000000
+ O 1.204900 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 B 5.0000 0 10.810 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.276931018761716 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.204900 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.276931 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+ Group 2 Type O : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 24
+ # of primitive gaussian functions ... 48
+ # of contracted shells ... 12
+ # of contracted basis functions ... 28
+ Highest angular momentum ... 2
+ Maximum contraction depth ... 5
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 30
+ # of primitive gaussian functions ... 78
+ # of contracted shells ... 26
+ # of contracted aux-basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 3
+Ratio of auxiliary to basis functions ... 2.64
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 1.000e-10
+ Primitive cut-off TCut ... 1.000e-11
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 78 of 78 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.016 sec)
+ Shell pair data done in ( 0.016 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.591 sec ( 0.010 min)
+ One electron matrix time ... 0.013 sec ( 0.000 min) = 2.2%
+ Schwartz matrix evaluation time ... 0.266 sec ( 0.004 min) = 45.0%
+ Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 0.5%
+ Cholesky decomposition of V ... 0.261 sec ( 0.004 min) = 44.2%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... P86
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 74
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... UHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 2
+ Number of Electrons NEL .... 13
+ Basis Dimension Dim .... 28
+ Nuclear Repulsion ENuc .... 17.5675062926 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny DirectResetFreq .... 20
+ Integral Threshold Thresh .... 1.000e-10 Eh
+ Primitive CutOff TCut .... 1.000e-11 Eh
+
+Convergence Tolerance:
+ Convergence Check Mode ConvCheckMode .... Total+1el-Energy
+ Energy Change TolE .... 1.000e-06 Eh
+ 1-El. energy change .... 1.000e-03 Eh
+ DIIS Error TolErr .... 1.000e-06
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.330e-02
+Time for diagonalization ... 0.010 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.021 sec
+Total time needed ... 0.031 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 3394 ( 0.0 sec)
+# of grid points (after weights+screening) ... 3366 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 3366
+Total number of batches ... 54
+Average number of points per batch ... 62
+Average number of grid points per atom ... 1683
+Average number of shells per batch ... 10.09 (84.09%)
+Average number of basis functions per batch ... 23.95 (85.52%)
+Average number of large shells per batch ... 9.60 (95.14%)
+Average number of large basis fcns per batch ... 23.05 (96.28%)
+Maximum spatial batch extension ... 21.42, 30.26, 37.06 au
+Average spatial batch extension ... 6.44, 7.92, 7.98 au
+
+Time for grid setup = 0.028 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.2 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 13.000164051
+ EX = -11.918029473
+ EC = -0.438056084
+ EX+EC = -12.356085557
+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)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -99.7970080036 0.000000000000 0.07377127 0.00648575 0.3449357 0.7000
+ 1 -99.8814618082 -0.084453804548 0.02983531 0.00235237 0.0499806 0.7000
+ ***Turning on DIIS***
+ 2 -99.8885821024 -0.007120294194 0.05340216 0.00386870 0.0844439 0.0000
+ 3 -99.9452431492 -0.056661046778 0.01853271 0.00169651 0.0505586 0.0000
+ 4 -99.9485774321 -0.003334282912 0.01100191 0.00061615 0.0260388 0.0000
+ 5 -99.9492747340 -0.000697301983 0.00379562 0.00024349 0.0095906 0.0000
+ 6 -99.9493952186 -0.000120484534 0.00148436 0.00012848 0.0033711 0.0000
+ 7 -99.9494235307 -0.000028312091 0.00095883 0.00007554 0.0011411 0.0000
+ 8 -99.9494322455 -0.000008714782 0.00133474 0.00010203 0.0006459 0.0000
+ 9 -99.9494374059 -0.000005160451 0.00021507 0.00001557 0.0001634 0.0000
+ **** Energy Check signals convergence ****
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 10 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 12340 ( 0.0 sec)
+# of grid points (after weights+screening) ... 12309 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 12309
+Total number of batches ... 193
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6154
+Average number of shells per batch ... 9.26 (77.15%)
+Average number of basis functions per batch ... 22.25 (79.46%)
+Average number of large shells per batch ... 8.58 (92.65%)
+Average number of large basis fcns per batch ... 20.67 (92.91%)
+Maximum spatial batch extension ... 22.74, 28.80, 28.80 au
+Average spatial batch extension ... 4.41, 4.99, 4.91 au
+
+Final grid set up in 0.1 sec
+Final integration ... done ( 0.1 sec)
+Change in XC energy ... 0.000023024
+Integrated number of electrons ... 13.000002429
+Previous integrated no of electrons ... 12.999805254
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -99.94941455 Eh -2719.76184 eV
+
+Components:
+Nuclear Repulsion : 17.56750629 Eh 478.03615 eV
+Electronic Energy : -117.51692084 Eh -3197.79799 eV
+
+One Electron Energy: -170.97265481 Eh -4652.40246 eV
+Two Electron Energy: 53.45573397 Eh 1454.60447 eV
+
+Virial components:
+Potential Energy : -199.20633219 Eh -5420.67988 eV
+Kinetic Energy : 99.25691765 Eh 2700.91804 eV
+Virial Ratio : 2.00697681
+
+
+DFT components:
+N(Alpha) : 7.000001476312 electrons
+N(Beta) : 6.000000952677 electrons
+N(Total) : 13.000002428990 electrons
+E(X) : -12.140594035247 Eh
+E(C) : -0.440696266522 Eh
+E(XC) : -12.581290301769 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -1.6639e-07 Tolerance : 1.0000e-06
+ Last MAX-Density change ... 4.7041e-05 Tolerance : 1.0000e-05
+ Last RMS-Density change ... 3.5846e-06 Tolerance : 1.0000e-06
+ Last DIIS Error ... 5.2133e-05 Tolerance : 1.0000e-06
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------------
+UHF SPIN CONTAMINATION
+----------------------
+
+Warning: in a DFT calculation there is little theoretical justification to
+ calculate <S**2> as in Hartree-Fock theory. We will do it anyways
+ but you should keep in mind that the values have only limited relevance
+
+Expectation value of <S**2> : 0.759583
+Ideal value S*(S+1) for S=0.5 : 0.750000
+Deviation : 0.009583
+
+----------------
+ORBITAL ENERGIES
+----------------
+ SPIN UP ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.799550 -511.5618
+ 1 1.0000 -6.610655 -179.8851
+ 2 1.0000 -0.905648 -24.6439
+ 3 1.0000 -0.390832 -10.6351
+ 4 1.0000 -0.336307 -9.1514
+ 5 1.0000 -0.336307 -9.1514
+ 6 1.0000 -0.303581 -8.2609
+ 7 0.0000 -0.046564 -1.2671
+ 8 0.0000 -0.046564 -1.2671
+ 9 0.0000 0.114267 3.1094
+ 10 0.0000 0.176654 4.8070
+ 11 0.0000 0.254080 6.9139
+ 12 0.0000 0.254080 6.9139
+ 13 0.0000 0.582576 15.8527
+ 14 0.0000 0.814918 22.1750
+ 15 0.0000 0.933642 25.4057
+ 16 0.0000 0.933714 25.4077
+ 17 0.0000 0.937403 25.5080
+ 18 0.0000 0.937403 25.5080
+ 19 0.0000 1.074245 29.2317
+ 20 0.0000 1.074245 29.2317
+ 21 0.0000 1.142341 31.0847
+ 22 0.0000 1.686464 45.8910
+ 23 0.0000 2.558623 69.6237
+ 24 0.0000 2.560096 69.6638
+ 25 0.0000 2.945086 80.1399
+ 26 0.0000 2.945086 80.1399
+ 27 0.0000 3.338741 90.8518
+
+ SPIN DOWN ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.800246 -511.5807
+ 1 1.0000 -6.595395 -179.4698
+ 2 1.0000 -0.904648 -24.6167
+ 3 1.0000 -0.380853 -10.3635
+ 4 1.0000 -0.333174 -9.0661
+ 5 1.0000 -0.333174 -9.0661
+ 6 0.0000 -0.195570 -5.3217
+ 7 0.0000 -0.006650 -0.1810
+ 8 0.0000 -0.006650 -0.1810
+ 9 0.0000 0.134303 3.6546
+ 10 0.0000 0.238496 6.4898
+ 11 0.0000 0.283147 7.7048
+ 12 0.0000 0.283147 7.7048
+ 13 0.0000 0.643833 17.5196
+ 14 0.0000 0.823346 22.4044
+ 15 0.0000 0.935326 25.4515
+ 16 0.0000 0.935326 25.4515
+ 17 0.0000 0.983732 26.7687
+ 18 0.0000 0.983735 26.7688
+ 19 0.0000 1.146594 31.2004
+ 20 0.0000 1.150524 31.3073
+ 21 0.0000 1.150524 31.3073
+ 22 0.0000 1.756653 47.8010
+ 23 0.0000 2.552227 69.4496
+ 24 0.0000 2.553706 69.4899
+ 25 0.0000 2.955479 80.4227
+ 26 0.0000 2.955479 80.4227
+ 27 0.0000 3.349556 91.1461
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+--------------------------------------------
+MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
+--------------------------------------------
+ 0 B : 0.006056 1.069982
+ 1 O : -0.006056 -0.069982
+Sum of atomic charges : -0.0000000
+Sum of atomic spin populations: 1.0000000
+
+-----------------------------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+-----------------------------------------------------
+CHARGE
+ 0 B s : 3.145284 s : 3.145284
+ pz : 0.511645 p : 1.760965
+ px : 0.737676
+ py : 0.511645
+ dz2 : 0.007418 d : 0.087695
+ dxz : 0.029011
+ dyz : 0.000000
+ dx2y2 : 0.022255
+ dxy : 0.029011
+ 1 O s : 3.695983 s : 3.695983
+ pz : 1.455458 p : 4.296520
+ px : 1.385603
+ py : 1.455458
+ dz2 : 0.001445 d : 0.013553
+ dxz : 0.003886
+ dyz : 0.000000
+ dx2y2 : 0.004335
+ dxy : 0.003886
+
+SPIN
+ 0 B s : 0.581978 s : 0.581978
+ pz : 0.062021 p : 0.501148
+ px : 0.377107
+ py : 0.062021
+ dz2 : -0.000046 d : -0.013144
+ dxz : -0.006479
+ dyz : 0.000000
+ dx2y2 : -0.000139
+ dxy : -0.006479
+ 1 O s : 0.004187 s : 0.004187
+ pz : -0.055811 p : -0.075045
+ px : 0.036577
+ py : -0.055811
+ dz2 : 0.000084 d : 0.000875
+ dxz : 0.000269
+ dyz : 0.000000
+ dx2y2 : 0.000253
+ dxy : 0.000269
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+-------------------------------------------
+LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
+-------------------------------------------
+ 0 B : -0.030866 1.041621
+ 1 O : 0.030866 -0.041621
+
+----------------------------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+----------------------------------------------------
+CHARGE
+ 0 B s : 2.976033 s : 2.976033
+ pz : 0.526304 p : 1.860342
+ px : 0.807735
+ py : 0.526304
+ dz2 : 0.019954 d : 0.194491
+ dxz : 0.057337
+ dyz : 0.000000
+ dx2y2 : 0.059863
+ dxy : 0.057337
+ 1 O s : 3.508686 s : 3.508686
+ pz : 1.412492 p : 4.439637
+ px : 1.614652
+ py : 1.412492
+ dz2 : 0.003269 d : 0.020811
+ dxz : 0.003867
+ dyz : 0.000000
+ dx2y2 : 0.009807
+ dxy : 0.003867
+
+SPIN
+ 0 B s : 0.550615 s : 0.550615
+ pz : 0.057587 p : 0.506413
+ px : 0.391238
+ py : 0.057587
+ dz2 : 0.000122 d : -0.015407
+ dxz : -0.007947
+ dyz : 0.000000
+ dx2y2 : 0.000365
+ dxy : -0.007947
+ 1 O s : 0.009152 s : 0.009152
+ pz : -0.050049 p : -0.052114
+ px : 0.047985
+ py : -0.050049
+ dz2 : 0.000131 d : 0.001342
+ dxz : 0.000409
+ dyz : 0.000000
+ dx2y2 : 0.000393
+ dxy : 0.000409
+
+
+ *****************************
+ * 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 B 4.9939 5.0000 0.0061 3.5588 2.6419 0.9169
+ 1 O 8.0061 8.0000 -0.0061 2.6513 2.6419 0.0094
+
+ Mayer bond orders larger than 0.1
+B( 0-B , 1-O ) : 2.6419
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Total time .... 3.241 sec
+Sum of individual times .... 3.356 sec (103.6%)
+
+Fock matrix formation .... 2.855 sec ( 88.1%)
+ Coulomb formation .... 1.821 sec ( 63.8% of F)
+ Split-RI-J .... 1.246 sec ( 43.7% of F)
+ XC integration .... 0.802 sec ( 28.1% of F)
+ Basis function eval. .... 0.055 sec ( 6.8% of XC)
+ Density eval. .... 0.069 sec ( 8.6% of XC)
+ XC-Functional eval. .... 0.084 sec ( 10.5% of XC)
+ XC-Potential eval. .... 0.069 sec ( 8.6% of XC)
+Diagonalization .... 0.018 sec ( 0.6%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.012 sec ( 0.4%)
+Initial guess .... 0.335 sec ( 10.3%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.006 sec ( 0.2%)
+Grid generation .... 0.130 sec ( 4.0%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -99.949414547819
+------------------------- --------------------
+
+ --->>> g-tensor requested, so NeedSOC=true
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+ (+) g-tensor
+ (+) Spin-Orbit Integrals are needed
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -1.28910 0.00000 0.00000
+Nuclear contribution : 0.55078 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.73831 0.00000 0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.73831
+Magnitude (Debye) : 1.87665
+
+------------------------------------------------------------------------------
+ ORCA SPIN-ORBIT COUPLING CALCULATION
+------------------------------------------------------------------------------
+
+GBW file ... orca.gbw
+Input density ... orca.scfp.tmp
+Output integrals ... orca
+Operator type ... Mean-field/Effective potential
+ One-Electron Terms ... 1
+ Coulomb Contribution ... 2
+ Exchange Contribution ... 3
+ Correlation Contribution ... 0
+ Maximum number of centers ... 4
+Setting up the integration grid ... done
+Evaluating density on the grid ... (NumEl= 12.999805) done
+Evaluating Coulomb term semi-analytically ... done
+One-Center Exchange (+SOO) ... done
+Evaluating the spin-orbit operator ... done
+Total time for SOC: 0.728
+------------------------------------------------------------------------------
+ ORCA EPR/NMR CALCULATION
+------------------------------------------------------------------------------
+
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+Spin density file ... orca.scfr.tmp
+Spin-orbit integrals ... orca
+Origin for angular momentum ... Center of electronic charge
+Coordinates of the origin ... 1.45798177 -0.00000000 -0.00000000 (bohrs)
+Details of the CP(SCF) procedure:
+ Solver = POPLE
+ MaxIter = 64
+ Tolerance= 1.000e-06
+ Op-0 = 0- 6 => 7- 27
+ Op-1 = 0- 5 => 6- 27
+Multiplicity ... 2
+g-tensor ... 1
+Using LibInt in CPSCF-CP
+
+Calculating angular momentum integrals ... done
+Forming RHS of the CP-SCF equations ... done
+
+
+Forming final perturbed densities ... done
+
+Magnetic field perturbation calculated in 0.175 sec
+ Tensor is right-handed.
+
+
+-------------------
+ELECTRONIC G-MATRIX
+-------------------
+
+ The g-matrix:
+ 2.0022513 0.0000000 -0.0000000
+ 0.0000000 2.0007136 0.0000000
+ 0.0000000 0.0000000 2.0007136
+
+ gel 2.0023193 2.0023193 2.0023193
+ gRMC -0.0000977 -0.0000977 -0.0000977
+ gDSO(tot) 0.0000784 0.0000784 0.0000296
+ gPSO(tot) -0.0015864 -0.0015864 -0.0000000
+ ---------- ---------- ----------
+ g(tot) 2.0007136 2.0007136 2.0022513 iso= 2.0012262
+ Delta-g -0.0016057 -0.0016057 -0.0000680 iso= -0.0010931
+ Orientation:
+ X 0.0000000 0.0000000 1.0000000
+ Y -0.0089513 -0.9999599 0.0000000
+ Z 0.9999599 -0.0089513 0.0000000
+
+Notes: (1) The principal values are square roots of the eigenvalues of gT*g
+ (2) Orientations are eigenvectors of gT*g
+ (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
+
+
+Timings for individual modules:
+
+Sum of individual times ... 7.043 sec (= 0.117 min)
+GTO integral calculation ... 0.804 sec (= 0.013 min) 11.4 %
+Spin-Orbit-Coupling Matrices ... 0.726 sec (= 0.012 min) 10.3 %
+SCF iterations ... 3.890 sec (= 0.065 min) 55.2 %
+SCF-level EPR/NMR calculation ... 1.623 sec (= 0.027 min) 23.0 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 7 seconds 806 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984811.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.20 GB
+
+average CPU usage: 3.3 %
+
diff --git a/parser/output_files/orca3.2984819.out b/parser/output_files/orca3.2984819.out
new file mode 100644
index 0000000000000000000000000000000000000000..f6ce5c8044aaa64b10947c8a30cfe71cf7a4e1a2
--- /dev/null
+++ b/parser/output_files/orca3.2984819.out
@@ -0,0 +1,648 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+WARNING: Replacing TZV by TZV-ZORA
+Your calculation utilizes the basis: TZV-ZORA
+Cite in your paper:
+H - Ba, Hf - Hg: D. A. Pantazis, X. Y. Chen, C. R. Landis and F. Neese, J. Chem. Theory Comput. 4, 908 (2008)
+La-Lu : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 5, 2229 (2009)
+Ac-Lr : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011)
+Tl-Rn : D. A. Pantazis and F. Neese, Theor. Chem. Acc. 131, 1292 (2012)
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! B3LYP def2-TZVP(-f) def2-TZVP/J ZORA TightSCF
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> #%tddft OrbWin[0] = 0,0,-1,-1
+| 6> # NRoots 25
+| 7> # MaxDim 150
+| 8> # DoQuad true
+| 9> # end
+| 10> #
+| 11> * int 0 1
+| 12> Zr 0 0 0 0 0 0
+| 13> O 1 2 3 2.15 0 0
+| 14> O 1 2 3 2.15 109.4712 0
+| 15> O 1 2 3 2.15 109.4712 120
+| 16> O 1 2 3 2.15 109.4712 240
+| 17> *
+| 18>
+| 19> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ Zr 0.000000 0.000000 0.000000
+ O 2.150000 0.000000 0.000000
+ O -0.716666 2.027040 0.000000
+ O -0.716666 -1.013520 -1.755468
+ O -0.716666 -1.013520 1.755468
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 Zr 40.0000 0 91.220 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 4.062911187930691 0.000000000000000 0.000000000000000
+ 2 O 8.0000 0 15.999 -1.354302349776838 3.830549890864406 0.000000000000000
+ 3 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432202 -3.317353515952285
+ 4 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432205 3.317353515952284
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ O 1 2 3 2.150000 0.000 0.000
+ O 1 2 3 2.150000 109.471 0.000
+ O 1 2 3 2.150000 109.471 120.000
+ O 1 2 3 2.150000 109.471 240.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ O 1 2 3 4.062911 0.000 0.000
+ O 1 2 3 4.062911 109.471 0.000
+ O 1 2 3 4.062911 109.471 120.000
+ O 1 2 3 4.062911 109.471 240.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 19s14p9d1f contracted to 12s9p5d1f pattern {811111111111/611111111/51111/1}
+ Group 2 Type O : 11s6p2d contracted to 6s3p2d pattern {611111/411/11}
+
+Atom 0Zr basis set group => 1
+Atom 1O basis set group => 2
+Atom 2O basis set group => 2
+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
+
+INFORMATION: There is an auxiliary basis set but the global RI flag is NOT set
+
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 26s7p4d3f4g contracted to 26s7p4d3f4g pattern {11111111111111111111111111/1111111/1111/111/1111}
+ Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+
+Atom 0Zr basis set group => 1
+Atom 1O basis set group => 2
+Atom 2O basis set group => 2
+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 119
+ # of primitive gaussian functions ... 269
+ # of contracted shell ... 71
+ # of contracted basis functions ... 171
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 8
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.001 sec)
+
+------------------------------------------------------------------------------
+ ORCA RELATIVISTIC HAMILTONIAN
+------------------------------------------------------------------------------
+
+Relativistic Method ... ZORA(MP)
+Treatment of potential ... Van Wuellen
+Nucleus model ... Point Nucleus
+Speed of light used ... 137.03598950000000
+
+
+ *************************************************
+ * ZERO ORDER REGULAR APPROXIMATION *
+ * ZORA(MP) *
+ * Programmed by FN according to *
+ * C. van Wuellen *
+ * J. Chem. Phys. (1998) vol 109, 392-399 *
+ *************************************************
+
+Terms included in model potential: +V(e,N)+V(C)+V(Xa)+V(VWN-V)
+Basis function cutoff value ... 1.000000e-11
+Loading the fitted atomic densities (ZORA) ... done
+Calculating the cutoffs ... done
+Number of fit functions ... 72
+Setting up the integration grid ... done
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... LYP
+ LDA part of GGA corr. LDAOpt .... VWN-5
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.200000
+ Scaling of DF-GGA-X ScalDFX .... 0.720000
+ Scaling of DF-GGA-C ScalDFC .... 0.810000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 4.800000
+
+Relativistic Settings:
+ Scalar relativistic method .... ZORA
+ Speed of light used Velit .... 137.035989
+Orbital energies will be scaled
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 72
+ Basis Dimension Dim .... 171
+ Nuclear Repulsion ENuc .... 372.9225043875 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ Energy Change TolE .... 1.000e-08 Eh
+ 1-El. energy change .... 1.000e-05 Eh
+ DIIS Error TolErr .... 5.000e-07
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.808e-04
+Time for diagonalization ... 0.061 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.007 sec
+Total time needed ... 0.068 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 10144 ( 0.0 sec)
+# of grid points (after weights+screening) ... 10006 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 10006
+Total number of batches ... 159
+Average number of points per batch ... 62
+Average number of grid points per atom ... 2001
+Average number of shells per batch ... 36.33 (51.16%)
+Average number of basis functions per batch ... 97.36 (56.94%)
+Average number of large shells per batch ... 28.12 (77.41%)
+Average number of large basis fcns per batch ... 75.66 (77.71%)
+Maximum spatial batch extension ... 29.88, 39.26, 23.08 au
+Average spatial batch extension ... 5.40, 5.28, 4.77 au
+
+Time for grid setup = 0.098 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading ZORA relativistic densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.1 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.1 sec)
+ promolecular density results
+ # of electrons = 72.000172418
+ EX = -147.353086246
+ EC = -3.106057759
+ EX+EC = -150.459144006
+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 ( 0.4 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -3930.8862889190 0.000000000000 0.11791254 0.00270945 0.8232120 0.7000
+ 1 -3931.0664280455 -0.180139126538 0.03417354 0.00092476 0.5655132 0.7000
+ 2 -3931.0905961943 -0.024168148796 0.01541267 0.00060977 0.3902373 0.7000
+ 3 -3931.1430055643 -0.052409369943 0.01905763 0.00036165 0.2700134 0.7000
+ ***Turning on DIIS***
+ 4 -3931.1718173245 -0.028811760266 0.01247135 0.00027423 0.1868604 0.7000
+ 5 -3931.1944768026 -0.022659478041 0.00796435 0.00018042 0.1292281 0.7000
+ 6 -3931.2096124072 -0.015135604660 0.01235910 0.00046372 0.0895072 0.0000
+ 7 -3931.2446030819 -0.034990674650 0.00720445 0.00013451 0.0136410 0.0000
+ 8 -3931.2451887353 -0.000585653455 0.00349123 0.00008188 0.0067505 0.0000
+ 9 -3931.2452963914 -0.000107656047 0.00100120 0.00003457 0.0029625 0.0000
+ 10 -3931.2453453654 -0.000048974042 0.00068937 0.00002432 0.0021802 0.0000
+ 11 -3931.2453663544 -0.000020988978 0.00055139 0.00001891 0.0011315 0.0000
+ 12 -3931.2453734225 -0.000007068115 0.00030362 0.00001183 0.0010383 0.0000
+ 13 -3931.2453789434 -0.000005520887 0.00133922 0.00004068 0.0004517 0.0000
+ 14 -3931.2453845520 -0.000005608646 0.00019425 0.00000497 0.0010306 0.0000
+ 15 -3931.2453879120 -0.000003359967 0.00104578 0.00002758 0.0006287 0.0000
+ 16 -3931.2453800596 0.000007852437 0.00020191 0.00000368 0.0016447 0.0000
+ 17 -3931.2453839052 -0.000003845602 0.00016676 0.00000261 0.0013266 0.0000
+ 18 -3931.2453861635 -0.000002258303 0.00012061 0.00000223 0.0012137 0.0000
+ 19 -3931.2453876188 -0.000001455275 0.00005932 0.00000173 0.0010969 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 20 -3931.2453887900 -0.000001171230 0.00778454 0.00013491 0.0009471 0.0000
+ 21 -3931.2445911147 0.000797675329 0.00122358 0.00002524 0.0142715 0.0000
+ 22 -3931.2449013350 -0.000310220320 0.00096861 0.00001835 0.0112464 0.0000
+ 23 -3931.2450718830 -0.000170548022 0.00080563 0.00001483 0.0091698 0.0000
+ 24 -3931.2451782919 -0.000106408905 0.00067920 0.00001228 0.0075697 0.0000
+ 25 -3931.2452480533 -0.000069761416 0.00221365 0.00003610 0.0062755 0.0000
+ 26 -3931.2453420471 -0.000093993810 0.00296102 0.00004948 0.0041276 0.0000
+ 27 -3931.2453586314 -0.000016584302 0.00086807 0.00001837 0.0048634 0.0000
+ 28 -3931.2453821791 -0.000023547688 0.00036009 0.00001009 0.0019955 0.0000
+ 29 -3931.2453883801 -0.000006200987 0.00093666 0.00002274 0.0009784 0.0000
+ 30 -3931.2453862519 0.000002128230 0.00005566 0.00000119 0.0017730 0.0000
+ 31 -3931.2453871715 -0.000000919576 0.00123876 0.00002403 0.0015899 0.0000
+ 32 -3931.2453737635 0.000013407923 0.00028376 0.00000813 0.0021074 0.0000
+ 33 -3931.2453840471 -0.000010283596 0.00011213 0.00000378 0.0015288 0.0000
+ 34 -3931.2453880566 -0.000004009479 0.00101702 0.00001733 0.0011958 0.0000
+ 35 -3931.2453870223 0.000001034335 0.00029052 0.00000583 0.0018509 0.0000
+ 36 -3931.2453906139 -0.000003591581 0.00210623 0.00003351 0.0009864 0.0000
+ 37 -3931.2453679024 0.000022711502 0.00027657 0.00000487 0.0033561 0.0000
+ 38 -3931.2453770106 -0.000009108224 0.00022185 0.00000337 0.0024996 0.0000
+ 39 -3931.2453822455 -0.000005234911 0.00062616 0.00001201 0.0020120 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 40 -3931.2453825772 -0.000000331746 0.00207997 0.00004581 0.0019009 0.0000
+ 41 -3931.2453482199 0.000034357298 0.00071553 0.00001545 0.0048950 0.0000
+ 42 -3931.2453762261 -0.000028006126 0.00021172 0.00000672 0.0026530 0.0000
+ 43 -3931.2453846400 -0.000008413902 0.00020890 0.00000573 0.0017518 0.0000
+ 44 -3931.2453899935 -0.000005353567 0.00019486 0.00000391 0.0010070 0.0000
+ 45 -3931.2453921919 -0.000002198403 0.00182172 0.00002835 0.0006890 0.0000
+ 46 -3931.2453729057 0.000019286221 0.00019457 0.00000396 0.0027014 0.0000
+ 47 -3931.2453803346 -0.000007428881 0.00016696 0.00000319 0.0021888 0.0000
+ 48 -3931.2453847671 -0.000004432527 0.00015095 0.00000316 0.0018530 0.0000
+ 49 -3931.2453877433 -0.000002976170 0.00014486 0.00000295 0.0015824 0.0000
+ 50 -3931.2453896181 -0.000001874822 0.00105771 0.00002382 0.0013058 0.0000
+ 51 -3931.2453812722 0.000008345888 0.00036417 0.00000810 0.0027053 0.0000
+ 52 -3931.2453889333 -0.000007661089 0.00016667 0.00000419 0.0014005 0.0000
+ 53 -3931.2453914263 -0.000002492942 0.00094313 0.00001493 0.0009179 0.0000
+ 54 -3931.2453904250 0.000001001292 0.00007538 0.00000159 0.0011204 0.0000
+ 55 -3931.2453915570 -0.000001132052 0.00287975 0.00004931 0.0008951 0.0000
+ 56 -3931.2452986892 0.000092867769 0.00052651 0.00000905 0.0054481 0.0000
+ 57 -3931.2453355354 -0.000036846201 0.00040807 0.00000651 0.0042615 0.0000
+ 58 -3931.2453556953 -0.000020159845 0.00064069 0.00001141 0.0034504 0.0000
+ 59 -3931.2453652323 -0.000009537008 0.00031653 0.00000584 0.0026151 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 60 -3931.2453739403 -0.000008707952 0.00326158 0.00007208 0.0024325 0.0000
+ 61 -3931.2452070339 0.000166906319 0.00080658 0.00002236 0.0074378 0.0000
+ 62 -3931.2452962962 -0.000089262284 0.00027081 0.00000964 0.0054112 0.0000
+ 63 -3931.2453310737 -0.000034777486 0.00023676 0.00000598 0.0043433 0.0000
+ 64 -3931.2453509244 -0.000019850680 0.00021904 0.00000459 0.0035995 0.0000
+ 65 -3931.2453638849 -0.000012960487 0.00085922 0.00001831 0.0030137 0.0000
+ 66 -3931.2453917662 -0.000027881294 0.00163609 0.00003658 0.0006996 0.0000
+ 67 -3931.2453475039 0.000044262260 0.00023129 0.00000594 0.0042270 0.0000
+ 68 -3931.2453622755 -0.000014771580 0.00016107 0.00000452 0.0035508 0.0000
+ 69 -3931.2453704902 -0.000008214673 0.00013369 0.00000381 0.0030545 0.0000
+ 70 -3931.2453757208 -0.000005230673 0.00012564 0.00000338 0.0026352 0.0000
+ 71 -3931.2453793658 -0.000003644960 0.00235064 0.00005311 0.0022555 0.0000
+ 72 -3931.2452937963 0.000085569461 0.00061793 0.00001697 0.0053333 0.0000
+ 73 -3931.2453433741 -0.000049577721 0.00040236 0.00000995 0.0035315 0.0000
+ 74 -3931.2453626138 -0.000019239766 0.00041058 0.00000752 0.0031365 0.0000
+ 75 -3931.2453731614 -0.000010547611 0.00022884 0.00000438 0.0026666 0.0000
+ 76 -3931.2453798358 -0.000006674419 0.00192203 0.00004181 0.0022710 0.0000
+ 77 -3931.2453389357 0.000040900155 0.00050356 0.00001265 0.0043055 0.0000
+ 78 -3931.2453641662 -0.000025230481 0.00028472 0.00000790 0.0032528 0.0000
+ 79 -3931.2453752575 -0.000011091304 0.00032451 0.00000745 0.0027274 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 80 -3931.2453813796 -0.000006122089 0.00253728 0.00005788 0.0021278 0.0000
+ 81 -3931.2452692999 0.000112079677 0.00080983 0.00001791 0.0068494 0.0000
+ 82 -3931.2453298423 -0.000060542447 0.00029775 0.00000788 0.0047437 0.0000
+ 83 -3931.2453536873 -0.000023844995 0.00018684 0.00000503 0.0037747 0.0000
+ 84 -3931.2453671806 -0.000013493221 0.00014823 0.00000389 0.0030910 0.0000
+ 85 -3931.2453758293 -0.000008648703 0.00067054 0.00001416 0.0025499 0.0000
+ 86 -3931.2453916405 -0.000015811279 0.00373129 0.00005987 0.0008834 0.0000
+ 87 -3931.2452859854 0.000105655164 0.00056807 0.00001096 0.0064966 0.0000
+ 88 -3931.2453274671 -0.000041481750 0.00043578 0.00000763 0.0050753 0.0000
+ 89 -3931.2453487998 -0.000021332637 0.00036139 0.00000614 0.0042102 0.0000
+ 90 -3931.2453618738 -0.000013074025 0.00031023 0.00000522 0.0035770 0.0000
+ 91 -3931.2453704515 -0.000008577695 0.00184358 0.00004068 0.0030953 0.0000
+ 92 -3931.2453372126 0.000033238881 0.00068119 0.00001658 0.0051657 0.0000
+ 93 -3931.2453690678 -0.000031855185 0.00063431 0.00001259 0.0031023 0.0000
+ 94 -3931.2453814921 -0.000012424367 0.00029449 0.00000636 0.0020148 0.0000
+ 95 -3931.2453877256 -0.000006233452 0.00019547 0.00000499 0.0015087 0.0000
+ 96 -3931.2453906623 -0.000002936747 0.00082525 0.00001548 0.0010030 0.0000
+ 97 -3931.2453883717 0.000002290661 0.00018176 0.00000481 0.0015300 0.0000
+ 98 -3931.2453912810 -0.000002909287 0.00085575 0.00002111 0.0009962 0.0000
+ 99 -3931.2453841107 0.000007170273 0.00013935 0.00000252 0.0017335 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+100 -3931.2453869334 -0.000002822698 0.00175158 0.00004139 0.0014362 0.0000
+101 -3931.2453334316 0.000053501756 0.00059415 0.00001350 0.0042677 0.0000
+102 -3931.2453633685 -0.000029936808 0.00020140 0.00000618 0.0029865 0.0000
+103 -3931.2453752800 -0.000011911570 0.00010894 0.00000377 0.0023324 0.0000
+104 -3931.2453816991 -0.000006419080 0.00008826 0.00000272 0.0018848 0.0000
+105 -3931.2453856108 -0.000003911745 0.00056189 0.00001286 0.0015510 0.0000
+106 -3931.2453910121 -0.000005401293 0.00226196 0.00005797 0.0008376 0.0000
+107 -3931.2452470840 0.000143928182 0.00039461 0.00000941 0.0061577 0.0000
+108 -3931.2452975245 -0.000050440559 0.00028829 0.00000714 0.0049863 0.0000
+109 -3931.2453280423 -0.000030517826 0.00023166 0.00000584 0.0041059 0.0000
+110 -3931.2453481376 -0.000020095282 0.00037016 0.00000923 0.0034028 0.0000
+111 -3931.2453623251 -0.000014187478 0.00147219 0.00002818 0.0030494 0.0000
+112 -3931.2453802148 -0.000017889742 0.00103048 0.00002385 0.0027880 0.0000
+113 -3931.2453836250 -0.000003410184 0.00064126 0.00001268 0.0021090 0.0000
+114 -3931.2453874989 -0.000003873837 0.00017637 0.00000441 0.0012343 0.0000
+115 -3931.2453898853 -0.000002386402 0.00032667 0.00000855 0.0009155 0.0000
+116 -3931.2453930775 -0.000003192234 0.00151702 0.00003849 0.0004233 0.0000
+117 -3931.2453411823 0.000051895151 0.00023425 0.00000675 0.0036992 0.0000
+118 -3931.2453610494 -0.000019867030 0.00022735 0.00000503 0.0028945 0.0000
+119 -3931.2453723039 -0.000011254544 0.00016767 0.00000399 0.0022266 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+120 -3931.2453793909 -0.000007087008 0.00229288 0.00005933 0.0017523 0.0000
+121 -3931.2452680835 0.000111307466 0.00075527 0.00001942 0.0053522 0.0000
+122 -3931.2453286674 -0.000060583948 0.00024984 0.00000886 0.0036163 0.0000
+123 -3931.2453528325 -0.000024165110 0.00012603 0.00000530 0.0028986 0.0000
+124 -3931.2453660250 -0.000013192506 0.00010354 0.00000375 0.0024024 0.0000
+
+ *****************************************************
+ * ERROR *
+ * SCF NOT CONVERGED AFTER 125 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 35530 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34964 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.2 sec
+Reduced shell lists constructed in 0.5 sec
+
+Total number of grid points ... 34964
+Total number of batches ... 549
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6993
+Average number of shells per batch ... 32.71 (46.07%)
+Average number of basis functions per batch ... 87.65 (51.26%)
+Average number of large shells per batch ... 25.04 (76.56%)
+Average number of large basis fcns per batch ... 66.99 (76.43%)
+Maximum spatial batch extension ... 31.14, 31.14, 31.14 au
+Average spatial batch extension ... 3.67, 3.60, 3.46 au
+
+Final grid set up in 0.5 sec
+Final integration ... done ( 0.4 sec)
+Change in XC energy ... 0.001715626
+Integrated number of electrons ... 72.000011525
+Previous integrated no of electrons ... 72.000792703
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -1.3193e-05 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.0354e-04 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 3.7524e-06 Tolerance : 5.0000e-09
+ Last DIIS Error ... 2.4024e-03 Tolerance : 5.0000e-07
+
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+
+ --------------------------------------------------------------------
+ WARNING
+ The wavefunction IS NOT YET CONVERGED! It shows however signs of
+ convergence. Therefore the wavefunction will be stored and can be
+ used as input for another calculation. DO NOT USE THIS WAVEFUNCTION
+ FOR ANYHTING ELSE. It is NOT RELIABLE
+ --------------------------------------------------------------------
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 8 min 4 sec
+
+Total time .... 484.971 sec
+Sum of individual times .... 484.306 sec ( 99.9%)
+
+Fock matrix formation .... 480.710 sec ( 99.1%)
+ Coulomb formation .... 457.326 sec ( 95.1% of F)
+ XC integration .... 22.730 sec ( 4.7% of F)
+ Basis function eval. .... 4.072 sec ( 17.9% of XC)
+ Density eval. .... 3.274 sec ( 14.4% of XC)
+ XC-Functional eval. .... 1.240 sec ( 5.5% of XC)
+ XC-Potential eval. .... 6.853 sec ( 30.2% of XC)
+Diagonalization .... 1.755 sec ( 0.4%)
+Density matrix formation .... 0.061 sec ( 0.0%)
+Population analysis .... 0.000 sec ( 0.0%)
+Initial guess .... 0.403 sec ( 0.1%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.779 sec ( 0.2%)
+Grid generation .... 0.598 sec ( 0.1%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -3931.243650399445
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 0.08215 0.07997 0.03864
+Nuclear contribution : 0.00000 -0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : 0.08215 0.07997 0.03864
+ -----------------------------------------
+Magnitude (a.u.) : 0.12098
+Magnitude (Debye) : 0.30751
+
+
+Timings for individual modules:
+
+Sum of individual times ... 486.325 sec (= 8.105 min)
+GTO integral calculation ... 0.397 sec (= 0.007 min) 0.1 %
+Relativistic integrals ... 0.404 sec (= 0.007 min) 0.1 %
+SCF iterations ... 485.524 sec (= 8.092 min) 99.8 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 8 minutes 6 seconds 721 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984819.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.26 GB
+
+average CPU usage: 12.1 %
+
diff --git a/parser/output_files/orca3.2984835.out b/parser/output_files/orca3.2984835.out
new file mode 100644
index 0000000000000000000000000000000000000000..429c6df2d498c20a53aa1d041ae97f3e0c5be155
--- /dev/null
+++ b/parser/output_files/orca3.2984835.out
@@ -0,0 +1,783 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-VDZ
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+Your calculation utilizes the basis: Ahlrichs SVPalls1+f
+Cite in your paper:
+Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
+
+Your calculation utilizes pol. fcns from basis: Ahlrichs polarization
+Cite in your paper:
+H - Kr: R. Ahlrichs and coworkers, unpublished
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+WARNING: your system is open-shell and RHF/RKS was chosen
+ ===> : WILL SWITCH to UHF/UKS
+
+
+WARNING: Direct SCF is incompatible with ReadInts=true
+ ===> : ReadInts is disabled
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> # -----------------------------------------------------
+| 2> #! UKS LSD SVP grid5 NoFinalGrid TightSCF KeepInts
+| 3> # -----------------------------------------------------
+| 4> #%eprnmr gtensor 1 end
+| 5> #* int 0 2
+| 6> #B 0 0 0 0 0 0
+| 7> #O 1 0 0 1.2049 0 0
+| 8> #*
+| 9> # *************************************************
+| 10> # ****** This starts the input for the next job *
+| 11> # *************************************************
+| 12> #$new_job
+| 13> # --------------------------------------------------
+| 14> ! B3LYP SVP SmallPrint ReadInts NoKeepInts
+| 15> # --------------------------------------------------
+| 16> %eprnmr gtensor 1 end
+| 17> * int 0 2
+| 18> B 0 0 0 0 0 0
+| 19> O 1 0 0 1.2049 0 0
+| 20> *
+| 21>
+| 22> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ B 0.000000 0.000000 0.000000
+ O 1.204900 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 B 5.0000 0 10.810 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.276931018761716 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.204900 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.276931 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 24
+ # of primitive gaussian functions ... 48
+ # of contracted shell ... 12
+ # of contracted basis functions ... 28
+ Highest angular momentum ... 2
+ Maximum contraction depth ... 5
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 1.000e-10
+ Primitive cut-off TCut ... 1.000e-11
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.000 sec)
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... LYP
+ LDA part of GGA corr. LDAOpt .... VWN-5
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.200000
+ Scaling of DF-GGA-X ScalDFX .... 0.720000
+ Scaling of DF-GGA-C ScalDFC .... 0.810000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 4.800000
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... UHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 2
+ Number of Electrons NEL .... 13
+ Basis Dimension Dim .... 28
+ Nuclear Repulsion ENuc .... 17.5675062926 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny DirectResetFreq .... 20
+ Integral Threshold Thresh .... 1.000e-10 Eh
+ Primitive CutOff TCut .... 1.000e-11 Eh
+
+Convergence Tolerance:
+ Convergence Check Mode ConvCheckMode .... Total+1el-Energy
+ Energy Change TolE .... 1.000e-06 Eh
+ 1-El. energy change .... 1.000e-03 Eh
+ DIIS Error TolErr .... 1.000e-06
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.330e-02
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.017 sec
+Total time needed ... 0.020 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 3394 ( 0.0 sec)
+# of grid points (after weights+screening) ... 3366 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 3366
+Total number of batches ... 54
+Average number of points per batch ... 62
+Average number of grid points per atom ... 1683
+Average number of shells per batch ... 10.09 (84.09%)
+Average number of basis functions per batch ... 23.95 (85.52%)
+Average number of large shells per batch ... 9.60 (95.14%)
+Average number of large basis fcns per batch ... 23.05 (96.28%)
+Maximum spatial batch extension ... 21.42, 30.26, 37.06 au
+Average spatial batch extension ... 6.44, 7.92, 7.98 au
+
+Time for grid setup = 0.028 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 13.000164051
+ EX = -11.918029473
+ EC = -0.434420556
+ EX+EC = -12.352450029
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -99.7445660180 0.000000000000 0.06802209 0.00572153 0.3523868 0.7000
+ 1 -99.8305586922 -0.085992674182 0.03349666 0.00251627 0.0969592 0.7000
+ ***Turning on DIIS***
+ 2 -99.8448883784 -0.014329686195 0.03246014 0.00271600 0.0446067 0.0000
+ 3 -99.9010706706 -0.056182292239 0.01791298 0.00156302 0.0350422 0.0000
+ 4 -99.9010177284 0.000052942244 0.00944120 0.00084159 0.0464045 0.0000
+ 5 -99.9030271125 -0.002009384082 0.00554089 0.00033811 0.0185804 0.0000
+ 6 -99.9033527665 -0.000325654022 0.00180978 0.00014133 0.0066501 0.0000
+ 7 -99.9034072819 -0.000054515470 0.00099444 0.00007639 0.0022211 0.0000
+ 8 -99.9034194966 -0.000012214671 0.00101138 0.00008728 0.0008094 0.0000
+ 9 -99.9034260687 -0.000006572089 0.00042239 0.00003597 0.0001220 0.0000
+ 10 -99.9034271557 -0.000001087003 0.00022785 0.00001794 0.0000283 0.0000
+ **** Energy Check signals convergence ****
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 11 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 12340 ( 0.0 sec)
+# of grid points (after weights+screening) ... 12309 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 12309
+Total number of batches ... 193
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6154
+Average number of shells per batch ... 9.26 (77.15%)
+Average number of basis functions per batch ... 22.25 (79.46%)
+Average number of large shells per batch ... 8.58 (92.65%)
+Average number of large basis fcns per batch ... 20.67 (92.91%)
+Maximum spatial batch extension ... 22.74, 28.80, 28.80 au
+Average spatial batch extension ... 4.41, 4.99, 4.91 au
+
+Final grid set up in 0.1 sec
+Final integration ... done ( 0.1 sec)
+Change in XC energy ... -0.000019350
+Integrated number of electrons ... 13.000002447
+Previous integrated no of electrons ... 12.999804774
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -99.90344672 Eh -2718.51099 eV
+
+Components:
+Nuclear Repulsion : 17.56750629 Eh 478.03615 eV
+Electronic Energy : -117.47095302 Eh -3196.54714 eV
+
+One Electron Energy: -171.02567976 Eh -4653.84534 eV
+Two Electron Energy: 53.55472674 Eh 1457.29820 eV
+
+Virial components:
+Potential Energy : -199.17243531 Eh -5419.75750 eV
+Kinetic Energy : 99.26898858 Eh 2701.24651 eV
+Virial Ratio : 2.00639130
+
+
+DFT components:
+N(Alpha) : 7.000001469723 electrons
+N(Beta) : 6.000000977224 electrons
+N(Total) : 13.000002446947 electrons
+E(X) : -9.619001750031 Eh
+E(C) : -0.510178753841 Eh
+E(XC) : -10.129180503872 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -2.1838e-07 Tolerance : 1.0000e-06
+ Last MAX-Density change ... 6.5446e-05 Tolerance : 1.0000e-05
+ Last RMS-Density change ... 5.2577e-06 Tolerance : 1.0000e-06
+ Last DIIS Error ... 1.3622e-05 Tolerance : 1.0000e-06
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------------
+UHF SPIN CONTAMINATION
+----------------------
+
+Warning: in a DFT calculation there is little theoretical justification to
+ calculate <S**2> as in Hartree-Fock theory. We will do it anyways
+ but you should keep in mind that the values have only limited relevance
+
+Expectation value of <S**2> : 0.757539
+Ideal value S*(S+1) for S=0.5 : 0.750000
+Deviation : 0.007539
+
+----------------
+ORBITAL ENERGIES
+----------------
+ SPIN UP ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -19.150971 -521.1244
+ 1 1.0000 -6.839685 -186.1173
+ 2 1.0000 -0.985960 -26.8293
+ 3 1.0000 -0.441442 -12.0122
+ 4 1.0000 -0.372993 -10.1497
+ 5 1.0000 -0.372993 -10.1497
+ 6 1.0000 -0.342653 -9.3241
+ 7 0.0000 -0.008909 -0.2424
+ 8 0.0000 -0.008909 -0.2424
+ 9 0.0000 0.133123 3.6225
+ 10 0.0000 0.202038 5.4977
+ 11 0.0000 0.284966 7.7543
+ 12 0.0000 0.284966 7.7543
+ 13 0.0000 0.641369 17.4525
+ 14 0.0000 0.869441 23.6587
+ 15 0.0000 0.997647 27.1474
+ 16 0.0000 0.997703 27.1489
+ 17 0.0000 1.005369 27.3575
+ 18 0.0000 1.005369 27.3575
+ 19 0.0000 1.138821 30.9889
+ 20 0.0000 1.138821 30.9889
+ 21 0.0000 1.204505 32.7762
+ 22 0.0000 1.772320 48.2273
+ 23 0.0000 2.658513 72.3418
+ 24 0.0000 2.659784 72.3764
+ 25 0.0000 3.047302 82.9213
+ 26 0.0000 3.047302 82.9213
+ 27 0.0000 3.441627 93.6514
+
+ SPIN DOWN ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -19.151627 -521.1423
+ 1 1.0000 -6.822373 -185.6462
+ 2 1.0000 -0.984342 -26.7853
+ 3 1.0000 -0.430170 -11.7055
+ 4 1.0000 -0.373014 -10.1502
+ 5 1.0000 -0.373014 -10.1502
+ 6 0.0000 -0.172211 -4.6861
+ 7 0.0000 0.021871 0.5951
+ 8 0.0000 0.021871 0.5951
+ 9 0.0000 0.147238 4.0065
+ 10 0.0000 0.251374 6.8402
+ 11 0.0000 0.304437 8.2842
+ 12 0.0000 0.304437 8.2842
+ 13 0.0000 0.694184 18.8897
+ 14 0.0000 0.876781 23.8584
+ 15 0.0000 1.001991 27.2656
+ 16 0.0000 1.001991 27.2656
+ 17 0.0000 1.035049 28.1651
+ 18 0.0000 1.035088 28.1662
+ 19 0.0000 1.198753 32.6197
+ 20 0.0000 1.198753 32.6197
+ 21 0.0000 1.206672 32.8352
+ 22 0.0000 1.827539 49.7299
+ 23 0.0000 2.652106 72.1675
+ 24 0.0000 2.653384 72.2022
+ 25 0.0000 3.055038 83.1318
+ 26 0.0000 3.055038 83.1318
+ 27 0.0000 3.449843 93.8750
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+--------------------------------------------
+MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
+--------------------------------------------
+ 0 B : 0.038791 1.061957
+ 1 O : -0.038791 -0.061957
+Sum of atomic charges : 0.0000000
+Sum of atomic spin populations: 1.0000000
+
+-----------------------------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+-----------------------------------------------------
+CHARGE
+ 0 B s : 3.127498 s : 3.127498
+ pz : 0.498065 p : 1.742828
+ px : 0.746698
+ py : 0.498065
+ dz2 : 0.007558 d : 0.090883
+ dxz : 0.030325
+ dyz : 0.000000
+ dx2y2 : 0.022675
+ dxy : 0.030325
+ 1 O s : 3.692452 s : 3.692452
+ pz : 1.467498 p : 4.332124
+ px : 1.397128
+ py : 1.467498
+ dz2 : 0.001498 d : 0.014214
+ dxz : 0.004112
+ dyz : 0.000000
+ dx2y2 : 0.004493
+ dxy : 0.004112
+
+SPIN
+ 0 B s : 0.583937 s : 0.583937
+ pz : 0.054364 p : 0.488819
+ px : 0.380092
+ py : 0.054364
+ dz2 : -0.000002 d : -0.010799
+ dxz : -0.005395
+ dyz : -0.000000
+ dx2y2 : -0.000007
+ dxy : -0.005395
+ 1 O s : 0.003507 s : 0.003507
+ pz : -0.049232 p : -0.066326
+ px : 0.032137
+ py : -0.049232
+ dz2 : 0.000084 d : 0.000862
+ dxz : 0.000263
+ dyz : 0.000000
+ dx2y2 : 0.000252
+ dxy : 0.000263
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+-------------------------------------------
+LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
+-------------------------------------------
+ 0 B : -0.006104 1.036073
+ 1 O : 0.006104 -0.036073
+
+----------------------------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+----------------------------------------------------
+CHARGE
+ 0 B s : 2.964977 s : 2.964977
+ pz : 0.514525 p : 1.843107
+ px : 0.814057
+ py : 0.514525
+ dz2 : 0.019855 d : 0.198021
+ dxz : 0.059299
+ dyz : 0.000000
+ dx2y2 : 0.059566
+ dxy : 0.059299
+ 1 O s : 3.506452 s : 3.506452
+ pz : 1.422213 p : 4.466304
+ px : 1.621879
+ py : 1.422213
+ dz2 : 0.003303 d : 0.021139
+ dxz : 0.003963
+ dyz : 0.000000
+ dx2y2 : 0.009910
+ dxy : 0.003963
+
+SPIN
+ 0 B s : 0.552350 s : 0.552350
+ pz : 0.050567 p : 0.496601
+ px : 0.395468
+ py : 0.050567
+ dz2 : 0.000157 d : -0.012878
+ dxz : -0.006752
+ dyz : -0.000000
+ dx2y2 : 0.000470
+ dxy : -0.006752
+ 1 O s : 0.008300 s : 0.008300
+ pz : -0.044203 p : -0.045629
+ px : 0.042777
+ py : -0.044203
+ dz2 : 0.000120 d : 0.001256
+ dxz : 0.000389
+ dyz : 0.000000
+ dx2y2 : 0.000359
+ dxy : 0.000389
+
+
+ *****************************
+ * 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 B 4.9612 5.0000 0.0388 3.5469 2.6175 0.9294
+ 1 O 8.0388 8.0000 -0.0388 2.6249 2.6175 0.0075
+
+ Mayer bond orders larger than 0.1
+B( 0-B , 1-O ) : 2.6175
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Total time .... 2.786 sec
+Sum of individual times .... 2.870 sec (103.0%)
+
+Fock matrix formation .... 2.547 sec ( 91.4%)
+ Coulomb formation .... 1.949 sec ( 76.5% of F)
+ XC integration .... 0.536 sec ( 21.0% of F)
+ Basis function eval. .... 0.054 sec ( 10.0% of XC)
+ Density eval. .... 0.061 sec ( 11.3% of XC)
+ XC-Functional eval. .... 0.104 sec ( 19.4% of XC)
+ XC-Potential eval. .... 0.067 sec ( 12.4% of XC)
+Diagonalization .... 0.015 sec ( 0.6%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.008 sec ( 0.3%)
+Initial guess .... 0.155 sec ( 5.6%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.005 sec ( 0.2%)
+Grid generation .... 0.139 sec ( 5.0%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -99.903446723904
+------------------------- --------------------
+
+ --->>> g-tensor requested, so NeedSOC=true
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+ (+) g-tensor
+ (+) Spin-Orbit Integrals are needed
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -1.36939 0.00000 0.00000
+Nuclear contribution : 0.55078 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.81861 0.00000 0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.81861
+Magnitude (Debye) : 2.08074
+
+------------------------------------------------------------------------------
+ ORCA SPIN-ORBIT COUPLING CALCULATION
+------------------------------------------------------------------------------
+
+GBW file ... orca.gbw
+Input density ... orca.scfp.tmp
+Output integrals ... orca
+Operator type ... Mean-field/Effective potential
+ One-Electron Terms ... 1
+ Coulomb Contribution ... 2
+ Exchange Contribution ... 3
+ Correlation Contribution ... 0
+ Maximum number of centers ... 4
+Setting up the integration grid ... done
+Evaluating density on the grid ... (NumEl= 12.999805) done
+Evaluating Coulomb term semi-analytically ... done
+One-Center Exchange (+SOO) ... done
+Evaluating the spin-orbit operator ... done
+Total time for SOC: 0.403
+------------------------------------------------------------------------------
+ ORCA EPR/NMR CALCULATION
+------------------------------------------------------------------------------
+
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+Spin density file ... orca.scfr.tmp
+Spin-orbit integrals ... orca
+Origin for angular momentum ... Center of electronic charge
+Coordinates of the origin ... 1.46415840 -0.00000000 -0.00000000 (bohrs)
+Details of the CP(SCF) procedure:
+ Solver = POPLE
+ MaxIter = 64
+ Tolerance= 1.000e-06
+ Op-0 = 0- 6 => 7- 27
+ Op-1 = 0- 5 => 6- 27
+Multiplicity ... 2
+g-tensor ... 1
+Using LibInt in CPSCF-CP
+
+Calculating angular momentum integrals ... done
+Forming RHS of the CP-SCF equations ... done
+
+ CP-SCF ITERATION 0:
+ CP-SCF ITERATION 1: 0.000132306
+ CP-SCF ITERATION 2: 0.000002107
+ CP-SCF ITERATION 3: 0.000000013
+
+Forming final perturbed densities ... done
+
+Magnetic field perturbation calculated in 1.022 sec
+ Tensor is right-handed.
+
+
+-------------------
+ELECTRONIC G-MATRIX
+-------------------
+
+ The g-matrix:
+ 2.0022502 -0.0000000 0.0000000
+ 0.0000000 2.0007323 0.0000000
+ -0.0000000 0.0000000 2.0007323
+
+ gel 2.0023193 2.0023193 2.0023193
+ gRMC -0.0000994 -0.0000994 -0.0000994
+ gDSO(tot) 0.0000787 0.0000787 0.0000303
+ gPSO(tot) -0.0015663 -0.0015663 -0.0000000
+ ---------- ---------- ----------
+ g(tot) 2.0007323 2.0007323 2.0022502 iso= 2.0012382
+ Delta-g -0.0015870 -0.0015870 -0.0000691 iso= -0.0010810
+ Orientation:
+ X -0.0000000 -0.0000000 1.0000000
+ Y 0.9914507 0.1304818 0.0000000
+ Z -0.1304818 0.9914507 -0.0000000
+
+Notes: (1) The principal values are square roots of the eigenvalues of gT*g
+ (2) Orientations are eigenvectors of gT*g
+ (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
+
+
+Timings for individual modules:
+
+Sum of individual times ... 5.852 sec (= 0.098 min)
+GTO integral calculation ... 1.277 sec (= 0.021 min) 21.8 %
+Spin-Orbit-Coupling Matrices ... 0.402 sec (= 0.007 min) 6.9 %
+SCF iterations ... 2.983 sec (= 0.050 min) 51.0 %
+SCF-level EPR/NMR calculation ... 1.191 sec (= 0.020 min) 20.3 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 6 seconds 22 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984835.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.24 GB
+
+average CPU usage: 7.5 %
+
diff --git a/parser/output_files/orca3.2984863.out b/parser/output_files/orca3.2984863.out
new file mode 100644
index 0000000000000000000000000000000000000000..1a2c158426db282c8df3c26499e7996d0d03c971
--- /dev/null
+++ b/parser/output_files/orca3.2984863.out
@@ -0,0 +1,821 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-VDZ
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+Your calculation utilizes the basis: Ahlrichs SVPalls1+f
+Cite in your paper:
+Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
+
+Your calculation utilizes pol. fcns from basis: Ahlrichs polarization
+Cite in your paper:
+H - Kr: R. Ahlrichs and coworkers, unpublished
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+
+WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block)
+Your calculation utilizes aux bases from the TurboMole library
+Cite in your paper:
+The Ahlrichs auxiliary basis sets were obtained from the TurboMole
+basis set library under ftp.chemie.uni-karlsruhe.de/pub/jbasen
+H - Ba; Hf - At:
+ 1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs,
+ Chem. Phys. Letters 240, 283 (1995).
+ 2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs,
+ Theor. Chem. Acc. 97, 119 (1997)
+Rb-I : uncontracted bases constructed by FN 'by inspection' (01/2002)
+
+
+ Standard SV/J expansion basis used (GTOAUX=VDZ_J)
+
+Now building the actual basis set
+
+WARNING: your system is open-shell and RHF/RKS was chosen
+ ===> : WILL SWITCH to UHF/UKS
+
+
+WARNING: Direct SCF is incompatible with ReadInts=true
+ ===> : ReadInts is disabled
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> # -----------------------------------------------------
+| 2> #! UKS LSD SVP grid5 NoFinalGrid TightSCF KeepInts
+| 3> # -----------------------------------------------------
+| 4> #%eprnmr gtensor 1 end
+| 5> #* int 0 2
+| 6> #B 0 0 0 0 0 0
+| 7> #O 1 0 0 1.2049 0 0
+| 8> #*
+| 9> # *************************************************
+| 10> # ****** This starts the input for the next job *
+| 11> # *************************************************
+| 12> #$new_job
+| 13> # --------------------------------------------------
+| 14> ! LDA SVP SmallPrint ReadInts NoKeepInts
+| 15> # --------------------------------------------------
+| 16> %eprnmr gtensor 1 end
+| 17> * int 0 2
+| 18> B 0 0 0 0 0 0
+| 19> O 1 0 0 1.2049 0 0
+| 20> *
+| 21>
+| 22> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ B 0.000000 0.000000 0.000000
+ O 1.204900 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 B 5.0000 0 10.810 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.276931018761716 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.204900 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ B 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.276931 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type B : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+ Group 2 Type O : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1}
+
+Atom 0B basis set group => 1
+Atom 1O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 24
+ # of primitive gaussian functions ... 48
+ # of contracted shells ... 12
+ # of contracted basis functions ... 28
+ Highest angular momentum ... 2
+ Maximum contraction depth ... 5
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 30
+ # of primitive gaussian functions ... 78
+ # of contracted shells ... 26
+ # of contracted aux-basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 3
+Ratio of auxiliary to basis functions ... 2.64
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 1.000e-10
+ Primitive cut-off TCut ... 1.000e-11
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 78 of 78 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.002 sec)
+ Shell pair data done in ( 0.002 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.127 sec ( 0.002 min)
+ One electron matrix time ... 0.007 sec ( 0.000 min) = 5.5%
+ Schwartz matrix evaluation time ... 0.077 sec ( 0.001 min) = 60.9%
+ Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 2.0%
+ Cholesky decomposition of V ... 0.005 sec ( 0.000 min) = 4.0%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... Slater
+ X-Alpha parameter XAlpha .... 0.666667
+ Correlation Functional Correlation .... VWN-5
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 74
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... UHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 2
+ Number of Electrons NEL .... 13
+ Basis Dimension Dim .... 28
+ Nuclear Repulsion ENuc .... 17.5675062926 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny DirectResetFreq .... 20
+ Integral Threshold Thresh .... 1.000e-10 Eh
+ Primitive CutOff TCut .... 1.000e-11 Eh
+
+Convergence Tolerance:
+ Convergence Check Mode ConvCheckMode .... Total+1el-Energy
+ Energy Change TolE .... 1.000e-06 Eh
+ 1-El. energy change .... 1.000e-03 Eh
+ DIIS Error TolErr .... 1.000e-06
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.330e-02
+Time for diagonalization ... 0.002 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.026 sec
+Total time needed ... 0.029 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 3394 ( 0.0 sec)
+# of grid points (after weights+screening) ... 3366 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 3366
+Total number of batches ... 54
+Average number of points per batch ... 62
+Average number of grid points per atom ... 1683
+Average number of shells per batch ... 10.09 (84.09%)
+Average number of basis functions per batch ... 23.95 (85.52%)
+Average number of large shells per batch ... 9.60 (95.14%)
+Average number of large basis fcns per batch ... 23.05 (96.28%)
+Maximum spatial batch extension ... 21.42, 30.26, 37.06 au
+Average spatial batch extension ... 6.44, 7.92, 7.98 au
+
+Time for grid setup = 0.023 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 13.000164051
+ EX = -10.688942293
+ EC = -0.860162762
+ EX+EC = -11.549105055
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -98.9897918117 0.000000000000 0.07172498 0.00628255 0.3369280 0.7000
+ 1 -99.0687952299 -0.079003418210 0.02845618 0.00227513 0.0447280 0.7000
+ ***Turning on DIIS***
+ 2 -99.0754633814 -0.006668151484 0.05222083 0.00392692 0.0836953 0.0000
+ 3 -99.1279746453 -0.052511263825 0.01935913 0.00173161 0.0531623 0.0000
+ 4 -99.1315691072 -0.003594461976 0.01081667 0.00061075 0.0260375 0.0000
+ 5 -99.1322518111 -0.000682703878 0.00335838 0.00023659 0.0095306 0.0000
+ 6 -99.1323697824 -0.000117971294 0.00132806 0.00012546 0.0031648 0.0000
+ 7 -99.1323964866 -0.000026704226 0.00094078 0.00007296 0.0011601 0.0000
+ 8 -99.1324048500 -0.000008363321 0.00126834 0.00010153 0.0006229 0.0000
+ 9 -99.1324095272 -0.000004677229 0.00018555 0.00001160 0.0002750 0.0000
+ **** Energy Check signals convergence ****
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 10 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 12340 ( 0.0 sec)
+# of grid points (after weights+screening) ... 12309 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 12309
+Total number of batches ... 193
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6154
+Average number of shells per batch ... 9.26 (77.15%)
+Average number of basis functions per batch ... 22.25 (79.46%)
+Average number of large shells per batch ... 8.58 (92.65%)
+Average number of large basis fcns per batch ... 20.67 (92.91%)
+Maximum spatial batch extension ... 22.74, 28.80, 28.80 au
+Average spatial batch extension ... 4.41, 4.99, 4.91 au
+
+Final grid set up in 0.1 sec
+Final integration ... done ( 0.0 sec)
+Change in XC energy ... 0.000048089
+Integrated number of electrons ... 13.000002464
+Previous integrated no of electrons ... 12.999804088
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -99.13236156 Eh -2697.52870 eV
+
+Components:
+Nuclear Repulsion : 17.56750629 Eh 478.03615 eV
+Electronic Energy : -116.69986785 Eh -3175.56485 eV
+
+One Electron Energy: -170.89886559 Eh -4650.39455 eV
+Two Electron Energy: 54.19899774 Eh 1474.82971 eV
+
+Virial components:
+Potential Energy : -198.11637936 Eh -5391.02076 eV
+Kinetic Energy : 98.98401780 Eh 2693.49206 eV
+Virial Ratio : 2.00149866
+
+
+DFT components:
+N(Alpha) : 7.000001462729 electrons
+N(Beta) : 6.000001001641 electrons
+N(Total) : 13.000002464370 electrons
+E(X) : -10.884404131726 Eh
+E(C) : -0.859362085150 Eh
+E(XC) : -11.743766216876 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -1.2346e-07 Tolerance : 1.0000e-06
+ Last MAX-Density change ... 4.4423e-05 Tolerance : 1.0000e-05
+ Last RMS-Density change ... 2.9407e-06 Tolerance : 1.0000e-06
+ Last DIIS Error ... 8.8718e-05 Tolerance : 1.0000e-06
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------------
+UHF SPIN CONTAMINATION
+----------------------
+
+Warning: in a DFT calculation there is little theoretical justification to
+ calculate <S**2> as in Hartree-Fock theory. We will do it anyways
+ but you should keep in mind that the values have only limited relevance
+
+Expectation value of <S**2> : 0.758610
+Ideal value S*(S+1) for S=0.5 : 0.750000
+Deviation : 0.008610
+
+----------------
+ORBITAL ENERGIES
+----------------
+ SPIN UP ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.628106 -506.8965
+ 1 1.0000 -6.515780 -177.3034
+ 2 1.0000 -0.896813 -24.4035
+ 3 1.0000 -0.387973 -10.5573
+ 4 1.0000 -0.341438 -9.2910
+ 5 1.0000 -0.341438 -9.2910
+ 6 1.0000 -0.297683 -8.1004
+ 7 0.0000 -0.049921 -1.3584
+ 8 0.0000 -0.049921 -1.3584
+ 9 0.0000 0.107876 2.9355
+ 10 0.0000 0.176450 4.8015
+ 11 0.0000 0.242887 6.6093
+ 12 0.0000 0.242887 6.6093
+ 13 0.0000 0.578445 15.7403
+ 14 0.0000 0.808286 21.9946
+ 15 0.0000 0.925358 25.1803
+ 16 0.0000 0.925358 25.1803
+ 17 0.0000 0.934713 25.4348
+ 18 0.0000 0.934792 25.4370
+ 19 0.0000 1.077446 29.3188
+ 20 0.0000 1.077446 29.3188
+ 21 0.0000 1.141787 31.0696
+ 22 0.0000 1.684937 45.8495
+ 23 0.0000 2.562258 69.7226
+ 24 0.0000 2.563578 69.7585
+ 25 0.0000 2.950643 80.2911
+ 26 0.0000 2.950643 80.2911
+ 27 0.0000 3.341259 90.9203
+
+ SPIN DOWN ORBITALS
+ NO OCC E(Eh) E(eV)
+ 0 1.0000 -18.629071 -506.9228
+ 1 1.0000 -6.498813 -176.8417
+ 2 1.0000 -0.895102 -24.3570
+ 3 1.0000 -0.380513 -10.3543
+ 4 1.0000 -0.336258 -9.1501
+ 5 1.0000 -0.336258 -9.1501
+ 6 0.0000 -0.210354 -5.7240
+ 7 0.0000 -0.013512 -0.3677
+ 8 0.0000 -0.013512 -0.3677
+ 9 0.0000 0.124481 3.3873
+ 10 0.0000 0.226787 6.1712
+ 11 0.0000 0.270957 7.3731
+ 12 0.0000 0.270957 7.3731
+ 13 0.0000 0.627695 17.0804
+ 14 0.0000 0.814917 22.1750
+ 15 0.0000 0.924521 25.1575
+ 16 0.0000 0.924521 25.1575
+ 17 0.0000 0.983758 26.7694
+ 18 0.0000 0.983827 26.7713
+ 19 0.0000 1.140524 31.0352
+ 20 0.0000 1.140524 31.0352
+ 21 0.0000 1.145811 31.1791
+ 22 0.0000 1.738050 47.2948
+ 23 0.0000 2.557765 69.6003
+ 24 0.0000 2.559064 69.6357
+ 25 0.0000 2.959310 80.5269
+ 26 0.0000 2.959310 80.5269
+ 27 0.0000 3.349819 91.1532
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+--------------------------------------------
+MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS
+--------------------------------------------
+ 0 B : -0.011430 1.072695
+ 1 O : 0.011430 -0.072695
+Sum of atomic charges : 0.0000000
+Sum of atomic spin populations: 1.0000000
+
+-----------------------------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+-----------------------------------------------------
+CHARGE
+ 0 B s : 3.141868 s : 3.141868
+ pz : 0.516806 p : 1.781714
+ px : 0.748102
+ py : 0.516806
+ dz2 : 0.007551 d : 0.087848
+ dxz : 0.028822
+ dyz : 0.000000
+ dx2y2 : 0.022654
+ dxy : 0.028822
+ 1 O s : 3.686229 s : 3.686229
+ pz : 1.450488 p : 4.288929
+ px : 1.387954
+ py : 1.450488
+ dz2 : 0.001411 d : 0.013411
+ dxz : 0.003885
+ dyz : 0.000000
+ dx2y2 : 0.004232
+ dxy : 0.003885
+
+SPIN
+ 0 B s : 0.586362 s : 0.586362
+ pz : 0.059785 p : 0.496169
+ px : 0.376600
+ py : 0.059785
+ dz2 : -0.000022 d : -0.009836
+ dxz : -0.004874
+ dyz : -0.000000
+ dx2y2 : -0.000066
+ dxy : -0.004874
+ 1 O s : 0.004874 s : 0.004874
+ pz : -0.055151 p : -0.078352
+ px : 0.031950
+ py : -0.055151
+ dz2 : 0.000076 d : 0.000783
+ dxz : 0.000240
+ dyz : 0.000000
+ dx2y2 : 0.000227
+ dxy : 0.000240
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+-------------------------------------------
+LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS
+-------------------------------------------
+ 0 B : -0.043784 1.043528
+ 1 O : 0.043784 -0.043528
+
+----------------------------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS
+----------------------------------------------------
+CHARGE
+ 0 B s : 2.975550 s : 2.975550
+ pz : 0.530687 p : 1.875519
+ px : 0.814144
+ py : 0.530687
+ dz2 : 0.019763 d : 0.192715
+ dxz : 0.056831
+ dyz : 0.000000
+ dx2y2 : 0.059290
+ dxy : 0.056831
+ 1 O s : 3.500417 s : 3.500417
+ pz : 1.408572 p : 4.434801
+ px : 1.617657
+ py : 1.408572
+ dz2 : 0.003295 d : 0.020998
+ dxz : 0.003910
+ dyz : 0.000000
+ dx2y2 : 0.009884
+ dxy : 0.003910
+
+SPIN
+ 0 B s : 0.557668 s : 0.557668
+ pz : 0.055283 p : 0.498437
+ px : 0.387872
+ py : 0.055283
+ dz2 : 0.000142 d : -0.012577
+ dxz : -0.006572
+ dyz : -0.000000
+ dx2y2 : 0.000426
+ dxy : -0.006572
+ 1 O s : 0.009386 s : 0.009386
+ pz : -0.049137 p : -0.054364
+ px : 0.043910
+ py : -0.049137
+ dz2 : 0.000149 d : 0.001450
+ dxz : 0.000426
+ dyz : 0.000000
+ dx2y2 : 0.000448
+ dxy : 0.000426
+
+
+ *****************************
+ * 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 B 5.0114 5.0000 -0.0114 3.5800 2.6621 0.9179
+ 1 O 7.9886 8.0000 0.0114 2.6708 2.6621 0.0087
+
+ Mayer bond orders larger than 0.1
+B( 0-B , 1-O ) : 2.6621
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Total time .... 2.077 sec
+Sum of individual times .... 2.204 sec (106.2%)
+
+Fock matrix formation .... 1.849 sec ( 89.0%)
+ Coulomb formation .... 1.388 sec ( 75.1% of F)
+ Split-RI-J .... 1.222 sec ( 66.1% of F)
+ XC integration .... 0.373 sec ( 20.2% of F)
+ Basis function eval. .... 0.031 sec ( 8.4% of XC)
+ Density eval. .... 0.032 sec ( 8.5% of XC)
+ XC-Functional eval. .... 0.060 sec ( 16.0% of XC)
+ XC-Potential eval. .... 0.034 sec ( 9.0% of XC)
+Diagonalization .... 0.015 sec ( 0.7%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.009 sec ( 0.4%)
+Initial guess .... 0.173 sec ( 8.3%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.005 sec ( 0.2%)
+Grid generation .... 0.153 sec ( 7.4%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -99.132361561630
+------------------------- --------------------
+
+ --->>> g-tensor requested, so NeedSOC=true
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+ (+) g-tensor
+ (+) Spin-Orbit Integrals are needed
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -1.27983 0.00000 -0.00000
+Nuclear contribution : 0.55078 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.72905 0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.72905
+Magnitude (Debye) : 1.85310
+
+------------------------------------------------------------------------------
+ ORCA SPIN-ORBIT COUPLING CALCULATION
+------------------------------------------------------------------------------
+
+GBW file ... orca.gbw
+Input density ... orca.scfp.tmp
+Output integrals ... orca
+Operator type ... Mean-field/Effective potential
+ One-Electron Terms ... 1
+ Coulomb Contribution ... 2
+ Exchange Contribution ... 3
+ Correlation Contribution ... 0
+ Maximum number of centers ... 4
+Setting up the integration grid ... done
+Evaluating density on the grid ... (NumEl= 12.999804) done
+Evaluating Coulomb term semi-analytically ... done
+One-Center Exchange (+SOO) ... done
+Evaluating the spin-orbit operator ... done
+Total time for SOC: 0.582
+------------------------------------------------------------------------------
+ ORCA EPR/NMR CALCULATION
+------------------------------------------------------------------------------
+
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+Spin density file ... orca.scfr.tmp
+Spin-orbit integrals ... orca
+Origin for angular momentum ... Center of electronic charge
+Coordinates of the origin ... 1.45726920 -0.00000000 0.00000000 (bohrs)
+Details of the CP(SCF) procedure:
+ Solver = POPLE
+ MaxIter = 64
+ Tolerance= 1.000e-06
+ Op-0 = 0- 6 => 7- 27
+ Op-1 = 0- 5 => 6- 27
+Multiplicity ... 2
+g-tensor ... 1
+Using LibInt in CPSCF-CP
+
+Calculating angular momentum integrals ... done
+Forming RHS of the CP-SCF equations ... done
+
+
+Forming final perturbed densities ... done
+
+Magnetic field perturbation calculated in 0.120 sec
+ Tensor is right-handed.
+
+
+-------------------
+ELECTRONIC G-MATRIX
+-------------------
+
+ The g-matrix:
+ 2.0022532 0.0000000 0.0000000
+ 0.0000000 2.0006766 0.0000000
+ -0.0000000 0.0000000 2.0006766
+
+ gel 2.0023193 2.0023193 2.0023193
+ gRMC -0.0000961 -0.0000961 -0.0000961
+ gDSO(tot) 0.0000769 0.0000769 0.0000300
+ gPSO(tot) -0.0016235 -0.0016235 -0.0000000
+ ---------- ---------- ----------
+ g(tot) 2.0006766 2.0006766 2.0022532 iso= 2.0012021
+ Delta-g -0.0016427 -0.0016427 -0.0000661 iso= -0.0011171
+ Orientation:
+ X 0.0000000 -0.0000000 -1.0000000
+ Y -0.1258816 0.9920453 -0.0000000
+ Z 0.9920453 0.1258816 0.0000000
+
+Notes: (1) The principal values are square roots of the eigenvalues of gT*g
+ (2) Orientations are eigenvectors of gT*g
+ (3) Individual contributions are projections of the full matrices onto the eigenvectors of gT*g
+
+
+Timings for individual modules:
+
+Sum of individual times ... 3.285 sec (= 0.055 min)
+GTO integral calculation ... 0.154 sec (= 0.003 min) 4.7 %
+Spin-Orbit-Coupling Matrices ... 0.581 sec (= 0.010 min) 17.7 %
+SCF iterations ... 2.301 sec (= 0.038 min) 70.0 %
+SCF-level EPR/NMR calculation ... 0.250 sec (= 0.004 min) 7.6 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 462 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984863.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.14 GB
+
+average CPU usage: 7.9 %
+
diff --git a/parser/output_files/orca3.2984925.out b/parser/output_files/orca3.2984925.out
new file mode 100644
index 0000000000000000000000000000000000000000..18a015c568addd94d3f2f798125423c962265f58
--- /dev/null
+++ b/parser/output_files/orca3.2984925.out
@@ -0,0 +1,956 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+WARNING: Replacing TZV by TZV-ZORA
+Your calculation utilizes the basis: TZV-ZORA
+Cite in your paper:
+H - Ba, Hf - Hg: D. A. Pantazis, X. Y. Chen, C. R. Landis and F. Neese, J. Chem. Theory Comput. 4, 908 (2008)
+La-Lu : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 5, 2229 (2009)
+Ac-Lr : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011)
+Tl-Rn : D. A. Pantazis and F. Neese, Theor. Chem. Acc. 131, 1292 (2012)
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! PBE0 def2-TZVP(-f) def2-TZVP/J ZORA TightSCF
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> #%tddft OrbWin[0] = 0,0,-1,-1
+| 6> # NRoots 25
+| 7> # MaxDim 150
+| 8> # DoQuad true
+| 9> # end
+| 10> #
+| 11> * int 0 1
+| 12> Zr 0 0 0 0 0 0
+| 13> O 1 2 3 2.15 0 0
+| 14> O 1 2 3 2.15 109.4712 0
+| 15> O 1 2 3 2.15 109.4712 120
+| 16> O 1 2 3 2.15 109.4712 240
+| 17> *
+| 18>
+| 19> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ Zr 0.000000 0.000000 0.000000
+ O 2.150000 0.000000 0.000000
+ O -0.716666 2.027040 0.000000
+ O -0.716666 -1.013520 -1.755468
+ O -0.716666 -1.013520 1.755468
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 Zr 40.0000 0 91.220 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 4.062911187930691 0.000000000000000 0.000000000000000
+ 2 O 8.0000 0 15.999 -1.354302349776838 3.830549890864406 0.000000000000000
+ 3 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432202 -3.317353515952285
+ 4 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432205 3.317353515952284
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ O 1 2 3 2.150000 0.000 0.000
+ O 1 2 3 2.150000 109.471 0.000
+ O 1 2 3 2.150000 109.471 120.000
+ O 1 2 3 2.150000 109.471 240.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ O 1 2 3 4.062911 0.000 0.000
+ O 1 2 3 4.062911 109.471 0.000
+ O 1 2 3 4.062911 109.471 120.000
+ O 1 2 3 4.062911 109.471 240.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 19s14p9d1f contracted to 12s9p5d1f pattern {811111111111/611111111/51111/1}
+ Group 2 Type O : 11s6p2d contracted to 6s3p2d pattern {611111/411/11}
+
+Atom 0Zr basis set group => 1
+Atom 1O basis set group => 2
+Atom 2O basis set group => 2
+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
+
+INFORMATION: There is an auxiliary basis set but the global RI flag is NOT set
+
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 26s7p4d3f4g contracted to 26s7p4d3f4g pattern {11111111111111111111111111/1111111/1111/111/1111}
+ Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+
+Atom 0Zr basis set group => 1
+Atom 1O basis set group => 2
+Atom 2O basis set group => 2
+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 119
+ # of primitive gaussian functions ... 269
+ # of contracted shell ... 71
+ # of contracted basis functions ... 171
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 8
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.001 sec)
+
+------------------------------------------------------------------------------
+ ORCA RELATIVISTIC HAMILTONIAN
+------------------------------------------------------------------------------
+
+Relativistic Method ... ZORA(MP)
+Treatment of potential ... Van Wuellen
+Nucleus model ... Point Nucleus
+Speed of light used ... 137.03598950000000
+
+
+ *************************************************
+ * ZERO ORDER REGULAR APPROXIMATION *
+ * ZORA(MP) *
+ * Programmed by FN according to *
+ * C. van Wuellen *
+ * J. Chem. Phys. (1998) vol 109, 392-399 *
+ *************************************************
+
+Terms included in model potential: +V(e,N)+V(C)+V(Xa)+V(VWN-V)
+Basis function cutoff value ... 1.000000e-11
+Loading the fitted atomic densities (ZORA) ... done
+Calculating the cutoffs ... done
+Number of fit functions ... 72
+Setting up the integration grid ... done
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... PBE
+ PBE kappa parameter XKappa .... 0.804000
+ Correlation Functional Correlation .... PBE
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.250000
+ Scaling of DF-GGA-X ScalDFX .... 0.750000
+ Scaling of DF-GGA-C ScalDFC .... 1.000000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 6.900000
+
+Relativistic Settings:
+ Scalar relativistic method .... ZORA
+ Speed of light used Velit .... 137.035989
+Orbital energies will be scaled
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 72
+ Basis Dimension Dim .... 171
+ Nuclear Repulsion ENuc .... 372.9225043875 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ Energy Change TolE .... 1.000e-08 Eh
+ 1-El. energy change .... 1.000e-05 Eh
+ DIIS Error TolErr .... 5.000e-07
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.808e-04
+Time for diagonalization ... 0.021 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.030 sec
+Total time needed ... 0.051 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 10144 ( 0.0 sec)
+# of grid points (after weights+screening) ... 10006 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 10006
+Total number of batches ... 159
+Average number of points per batch ... 62
+Average number of grid points per atom ... 2001
+Average number of shells per batch ... 36.33 (51.16%)
+Average number of basis functions per batch ... 97.36 (56.94%)
+Average number of large shells per batch ... 28.12 (77.41%)
+Average number of large basis fcns per batch ... 75.66 (77.71%)
+Maximum spatial batch extension ... 29.88, 39.26, 23.08 au
+Average spatial batch extension ... 5.40, 5.28, 4.77 au
+
+Time for grid setup = 0.098 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading ZORA relativistic densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.1 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.1 sec)
+ promolecular density results
+ # of electrons = 72.000172418
+ EX = -146.635381574
+ EC = -3.009949458
+ EX+EC = -149.645331032
+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 ( 0.4 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -3930.4821646032 0.000000000000 0.09778776 0.00239970 0.9273825 0.7000
+ 1 -3930.6478747193 -0.165710116075 0.03229807 0.00090995 0.6384304 0.7000
+ 2 -3930.6680925462 -0.020217826842 0.01386013 0.00054287 0.4410121 0.7000
+ 3 -3930.7128407669 -0.044748220788 0.01696035 0.00034893 0.3053762 0.7000
+ 4 -3930.7376607901 -0.024820023104 0.01121268 0.00023270 0.2115664 0.7000
+ ***Turning on DIIS***
+ 5 -3930.7571940411 -0.019533251055 0.00999822 0.00018940 0.1465309 0.7000
+ 6 -3930.7700893397 -0.012895298543 0.00350264 0.00013678 0.1014594 0.7000
+ 7 -3930.7794597623 -0.009370422625 0.00960522 0.00035509 0.0703323 0.0000
+ 8 -3930.8010496876 -0.021589925324 0.00522515 0.00009092 0.0113424 0.0000
+ 9 -3930.8014950879 -0.000445400269 0.00190785 0.00005459 0.0032672 0.0000
+ 10 -3930.8015295650 -0.000034477128 0.00140595 0.00003099 0.0023958 0.0000
+ 11 -3930.8015617107 -0.000032145696 0.00063194 0.00002352 0.0015361 0.0000
+ 12 -3930.8015809698 -0.000019259133 0.00058511 0.00002017 0.0011718 0.0000
+ 13 -3930.8015925861 -0.000011616234 0.00257064 0.00005840 0.0006752 0.0000
+ 14 -3930.8016139923 -0.000021406222 0.00083540 0.00002270 0.0008866 0.0000
+ 15 -3930.8016121232 0.000001869125 0.00026024 0.00000791 0.0013380 0.0000
+ 16 -3930.8016178075 -0.000005684392 0.00034086 0.00000885 0.0010257 0.0000
+ 17 -3930.8016229354 -0.000005127810 0.00145519 0.00003385 0.0006019 0.0000
+ 18 -3930.8016260493 -0.000003113959 0.00014454 0.00000440 0.0013664 0.0000
+ 19 -3930.8016283583 -0.000002308975 0.00052978 0.00001233 0.0009409 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 20 -3930.8016335611 -0.000005202832 0.00310531 0.00006055 0.0005368 0.0000
+ 21 -3930.8014822920 0.000151269151 0.00060264 0.00001344 0.0060171 0.0000
+ 22 -3930.8015527639 -0.000070471925 0.00046313 0.00000949 0.0044649 0.0000
+ 23 -3930.8015882907 -0.000035526824 0.00037504 0.00000747 0.0034292 0.0000
+ 24 -3930.8016086784 -0.000020387684 0.00030826 0.00000604 0.0026517 0.0000
+ 25 -3930.8016209191 -0.000012240652 0.00064102 0.00001100 0.0020388 0.0000
+ 26 -3930.8016328344 -0.000011915364 0.00075011 0.00001368 0.0011602 0.0000
+ 27 -3930.8016361828 -0.000003348398 0.00033274 0.00000726 0.0011042 0.0000
+ 28 -3930.8016392212 -0.000003038364 0.00093164 0.00002372 0.0002792 0.0000
+ 29 -3930.8016374154 0.000001805804 0.00005663 0.00000143 0.0013606 0.0000
+ 30 -3930.8016381999 -0.000000784474 0.00003381 0.00000095 0.0012296 0.0000
+ 31 -3930.8016386693 -0.000000469471 0.00016514 0.00000343 0.0011493 0.0000
+ 32 -3930.8016391896 -0.000000520299 0.00004445 0.00000156 0.0011954 0.0000
+ 33 -3930.8016399286 -0.000000739022 0.00091580 0.00001748 0.0010434 0.0000
+ 34 -3930.8016363776 0.000003551079 0.00025247 0.00000746 0.0018872 0.0000
+ 35 -3930.8016402099 -0.000003832349 0.00014460 0.00000450 0.0010989 0.0000
+ 36 -3930.8016420687 -0.000001858737 0.00056099 0.00001392 0.0007042 0.0000
+ 37 -3930.8016437230 -0.000001654361 0.00023035 0.00000507 0.0004035 0.0000
+ 38 -3930.8016440714 -0.000000348391 0.00036298 0.00000935 0.0003537 0.0000
+ 39 -3930.8016446447 -0.000000573318 0.00022531 0.00000513 0.0003676 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 40 -3930.8016453202 -0.000000675441 0.00086551 0.00002086 0.0002047 0.0000
+ 41 -3930.8016269557 0.000018364454 0.00020280 0.00000466 0.0025594 0.0000
+ 42 -3930.8016355712 -0.000008615466 0.00013070 0.00000330 0.0018752 0.0000
+ 43 -3930.8016399313 -0.000004360112 0.00010654 0.00000260 0.0014190 0.0000
+ 44 -3930.8016424336 -0.000002502283 0.00008846 0.00000211 0.0010780 0.0000
+ 45 -3930.8016439316 -0.000001498031 0.00097307 0.00001960 0.0008116 0.0000
+ 46 -3930.8016408090 0.000003122645 0.00015615 0.00000340 0.0013459 0.0000
+ 47 -3930.8016428192 -0.000002010219 0.00012050 0.00000256 0.0010492 0.0000
+ 48 -3930.8016437517 -0.000000932545 0.00038379 0.00000658 0.0009861 0.0000
+ 49 -3930.8016452096 -0.000001457920 0.00017813 0.00000550 0.0006103 0.0000
+ 50 -3930.8016463707 -0.000001161060 0.00029917 0.00000861 0.0002663 0.0000
+ 51 -3930.8016458668 0.000000503857 0.00028654 0.00000509 0.0006096 0.0000
+ 52 -3930.8016468068 -0.000000939967 0.00018183 0.00000430 0.0000533 0.0000
+ 53 -3930.8016468847 -0.000000077891 0.00012177 0.00000279 0.0001154 0.0000
+ 54 -3930.8016469864 -0.000000101649 0.00010480 0.00000295 0.0000888 0.0000
+ 55 -3930.8016467062 0.000000280123 0.00009464 0.00000264 0.0002493 0.0000
+ 56 -3930.8016469584 -0.000000252151 0.00007240 0.00000201 0.0000589 0.0000
+ 57 -3930.8016469774 -0.000000019027 0.00010876 0.00000264 0.0001044 0.0000
+ 58 -3930.8016470645 -0.000000087047 0.00016051 0.00000360 0.0000460 0.0000
+ 59 -3930.8016471393 -0.000000074799 0.00006321 0.00000166 0.0000489 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 60 -3930.8016471490 -0.000000009699 0.00039352 0.00000835 0.0000699 0.0000
+ 61 -3930.8016440264 0.000003122539 0.00037612 0.00000819 0.0009306 0.0000
+ 62 -3930.8016471870 -0.000003160555 0.00004877 0.00000132 0.0000784 0.0000
+ 63 -3930.8016471746 0.000000012389 0.00003317 0.00000109 0.0000917 0.0000
+ 64 -3930.8016472008 -0.000000026185 0.00005379 0.00000135 0.0000485 0.0000
+ 65 -3930.8016471918 0.000000008918 0.00003552 0.00000107 0.0000958 0.0000
+ 66 -3930.8016472234 -0.000000031558 0.00006299 0.00000147 0.0000350 0.0000
+ 67 -3930.8016471675 0.000000055865 0.00008079 0.00000211 0.0001306 0.0000
+ 68 -3930.8016472345 -0.000000066951 0.00006552 0.00000146 0.0000185 0.0000
+ 69 -3930.8016472453 -0.000000010823 0.00001356 0.00000038 0.0000305 0.0000
+ 70 -3930.8016472436 0.000000001744 0.00006785 0.00000152 0.0000299 0.0000
+ 71 -3930.8016472541 -0.000000010579 0.00002024 0.00000047 0.0000200 0.0000
+ 72 -3930.8016472511 0.000000003059 0.00011474 0.00000258 0.0000314 0.0000
+ 73 -3930.8016472613 -0.000000010251 0.00004464 0.00000106 0.0000316 0.0000
+ 74 -3930.8016472601 0.000000001259 0.00002948 0.00000068 0.0000201 0.0000
+ 75 -3930.8016472631 -0.000000003037 0.00004862 0.00000114 0.0000096 0.0000
+ 76 -3930.8016472650 -0.000000001850 0.00002036 0.00000050 0.0000147 0.0000
+ 77 -3930.8016472647 0.000000000236 0.00001473 0.00000040 0.0000103 0.0000
+ **** Energy Check signals convergence ****
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 78 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 35530 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34964 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.2 sec
+Reduced shell lists constructed in 0.5 sec
+
+Total number of grid points ... 34964
+Total number of batches ... 549
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6993
+Average number of shells per batch ... 32.71 (46.07%)
+Average number of basis functions per batch ... 87.65 (51.26%)
+Average number of large shells per batch ... 25.04 (76.56%)
+Average number of large basis fcns per batch ... 66.99 (76.43%)
+Maximum spatial batch extension ... 31.14, 31.14, 31.14 au
+Average spatial batch extension ... 3.67, 3.60, 3.46 au
+
+Final grid set up in 0.5 sec
+Final integration ... done ( 0.5 sec)
+Change in XC energy ... 0.000786521
+Integrated number of electrons ... 72.000012111
+Previous integrated no of electrons ... 72.000782664
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -3930.80086074 Eh -106962.52929 eV
+
+Components:
+Nuclear Repulsion : 372.92250439 Eh 10147.73725 eV
+Electronic Energy : -4303.72336513 Eh -117110.26654 eV
+
+One Electron Energy: -6153.61532159 Eh -167448.38581 eV
+Two Electron Energy: 1849.89195646 Eh 50338.11928 eV
+
+Virial components:
+Potential Energy : -7959.45385585 Eh -216587.75053 eV
+Kinetic Energy : 4028.65299510 Eh 109625.22124 eV
+Virial Ratio : 1.97571095
+
+
+DFT components:
+N(Alpha) : 36.000006055514 electrons
+N(Beta) : 36.000006055514 electrons
+N(Total) : 72.000012111029 electrons
+E(X) : -108.772329394714 Eh
+E(C) : -3.027556144254 Eh
+E(XC) : -111.799885538968 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -8.5356e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.1499e-05 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 3.3516e-07 Tolerance : 5.0000e-09
+ Last DIIS Error ... 5.4309e-06 Tolerance : 5.0000e-07
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -671.582720 -18274.6949
+ 1 2.0000 -92.246196 -2510.1466
+ 2 2.0000 -82.205734 -2236.9317
+ 3 2.0000 -82.205689 -2236.9305
+ 4 2.0000 -82.205598 -2236.9281
+ 5 2.0000 -19.350334 -526.5494
+ 6 2.0000 -19.349873 -526.5368
+ 7 2.0000 -19.342858 -526.3459
+ 8 2.0000 -19.342854 -526.3458
+ 9 2.0000 -15.439880 -420.1405
+ 10 2.0000 -12.156473 -330.7944
+ 11 2.0000 -12.156367 -330.7916
+ 12 2.0000 -12.156160 -330.7859
+ 13 2.0000 -6.770143 -184.2249
+ 14 2.0000 -6.770054 -184.2225
+ 15 2.0000 -6.769996 -184.2210
+ 16 2.0000 -6.769402 -184.2048
+ 17 2.0000 -6.769168 -184.1984
+ 18 2.0000 -2.221317 -60.4451
+ 19 2.0000 -1.365267 -37.1508
+ 20 2.0000 -1.364830 -37.1389
+ 21 2.0000 -1.364451 -37.1286
+ 22 2.0000 -0.985692 -26.8220
+ 23 2.0000 -0.979212 -26.6457
+ 24 2.0000 -0.973091 -26.4792
+ 25 2.0000 -0.970357 -26.4048
+ 26 2.0000 -0.418203 -11.3799
+ 27 2.0000 -0.417152 -11.3513
+ 28 2.0000 -0.409444 -11.1415
+ 29 2.0000 -0.409353 -11.1391
+ 30 2.0000 -0.397539 -10.8176
+ 31 2.0000 -0.384479 -10.4622
+ 32 2.0000 -0.379247 -10.3198
+ 33 2.0000 -0.368103 -10.0166
+ 34 2.0000 -0.363527 -9.8921
+ 35 2.0000 -0.359765 -9.7897
+ 36 0.0000 -0.309971 -8.4348
+ 37 0.0000 -0.307490 -8.3672
+ 38 0.0000 -0.090360 -2.4588
+ 39 0.0000 -0.090261 -2.4561
+ 40 0.0000 -0.057821 -1.5734
+ 41 0.0000 -0.057078 -1.5532
+ 42 0.0000 -0.056039 -1.5249
+ 43 0.0000 -0.036858 -1.0030
+ 44 0.0000 0.088747 2.4149
+ 45 0.0000 0.090332 2.4581
+ 46 0.0000 0.091647 2.4938
+ 47 0.0000 0.113813 3.0970
+ 48 0.0000 0.352418 9.5898
+ 49 0.0000 0.352968 9.6047
+ 50 0.0000 0.353103 9.6084
+ 51 0.0000 0.375362 10.2141
+ 52 0.0000 0.378570 10.3014
+ 53 0.0000 0.459526 12.5043
+ 54 0.0000 0.461601 12.5608
+ 55 0.0000 0.461924 12.5696
+ 56 0.0000 0.470042 12.7905
+ 57 0.0000 0.473244 12.8776
+ 58 0.0000 0.474069 12.9001
+ 59 0.0000 0.476936 12.9781
+ 60 0.0000 0.515578 14.0296
+ 61 0.0000 0.517750 14.0887
+ 62 0.0000 0.518159 14.0998
+ 63 0.0000 0.571215 15.5435
+ 64 0.0000 0.574161 15.6237
+ 65 0.0000 0.661347 17.9962
+ 66 0.0000 0.664343 18.0777
+ 67 0.0000 0.665296 18.1036
+ 68 0.0000 0.794462 21.6184
+ 69 0.0000 0.794487 21.6191
+ 70 0.0000 0.795054 21.6345
+ 71 0.0000 0.801761 21.8170
+ 72 0.0000 0.803072 21.8527
+ 73 0.0000 0.804724 21.8976
+ 74 0.0000 0.815223 22.1833
+ 75 0.0000 0.993581 27.0367
+ 76 0.0000 0.993940 27.0465
+ 77 0.0000 0.994281 27.0558
+ 78 0.0000 1.000562 27.2267
+ 79 0.0000 1.418273 38.5932
+ 80 0.0000 1.420582 38.6560
+ 81 0.0000 1.422109 38.6976
+ 82 0.0000 1.426024 38.8041
+ 83 0.0000 1.426394 38.8142
+ 84 0.0000 1.441499 39.2252
+ 85 0.0000 1.489271 40.5251
+ 86 0.0000 1.490795 40.5666
+ 87 0.0000 1.491862 40.5956
+ 88 0.0000 1.608908 43.7806
+ 89 0.0000 1.622615 44.1536
+ 90 0.0000 1.625587 44.2345
+ 91 0.0000 1.664119 45.2830
+ 92 0.0000 1.674477 45.5648
+ 93 0.0000 1.679722 45.7075
+ 94 0.0000 1.681990 45.7693
+ 95 0.0000 1.682593 45.7857
+ 96 0.0000 1.775493 48.3136
+ 97 0.0000 1.776028 48.3282
+ 98 0.0000 1.777258 48.3617
+ 99 0.0000 2.101430 57.1828
+ 100 0.0000 2.251565 61.2682
+ 101 0.0000 2.253767 61.3281
+ 102 0.0000 2.328354 63.3577
+ 103 0.0000 2.330906 63.4272
+ 104 0.0000 2.332209 63.4626
+ 105 0.0000 2.537314 69.0438
+ 106 0.0000 2.540445 69.1290
+ 107 0.0000 2.546204 69.2857
+ 108 0.0000 2.549354 69.3714
+ 109 0.0000 2.552889 69.4677
+ 110 0.0000 2.561251 69.6952
+ 111 0.0000 2.564024 69.7706
+ 112 0.0000 2.569394 69.9168
+ 113 0.0000 2.677937 72.8704
+ 114 0.0000 2.754952 74.9661
+ 115 0.0000 2.756170 74.9992
+ 116 0.0000 2.757590 75.0378
+ 117 0.0000 2.908046 79.1320
+ 118 0.0000 3.076622 83.7191
+ 119 0.0000 3.079449 83.7961
+ 120 0.0000 3.081503 83.8520
+ 121 0.0000 3.666111 99.7599
+ 122 0.0000 3.666647 99.7745
+ 123 0.0000 3.666958 99.7830
+ 124 0.0000 6.135767 166.9627
+ 125 0.0000 6.138122 167.0268
+ 126 0.0000 6.141372 167.1152
+ 127 0.0000 6.142921 167.1574
+ 128 0.0000 6.145406 167.2250
+ 129 0.0000 6.174179 168.0080
+ 130 0.0000 6.177776 168.1058
+ 131 0.0000 6.179192 168.1444
+ 132 0.0000 6.232690 169.6001
+ 133 0.0000 6.234878 169.6596
+ 134 0.0000 6.250524 170.0854
+ 135 0.0000 6.252572 170.1411
+ 136 0.0000 6.265403 170.4903
+ 137 0.0000 6.267519 170.5479
+ 138 0.0000 6.316758 171.8877
+ 139 0.0000 6.325696 172.1309
+ 140 0.0000 6.425668 174.8513
+ 141 0.0000 6.528925 177.6611
+ 142 0.0000 6.530331 177.6993
+ 143 0.0000 6.532919 177.7698
+ 144 0.0000 9.768811 265.8229
+ 145 0.0000 9.769338 265.8372
+ 146 0.0000 9.933981 270.3174
+ 147 0.0000 9.934089 270.3203
+ 148 0.0000 9.934574 270.3335
+ 149 0.0000 11.418866 310.7231
+ 150 0.0000 11.622652 316.2684
+ 151 0.0000 11.622882 316.2747
+ 152 0.0000 11.622932 316.2761
+ 153 0.0000 14.254065 387.8728
+ 154 0.0000 14.257730 387.9725
+ 155 0.0000 14.262877 388.1126
+ 156 0.0000 14.285425 388.7262
+ 157 0.0000 36.490541 992.9581
+ 158 0.0000 36.490674 992.9617
+ 159 0.0000 36.490871 992.9671
+ 160 0.0000 51.361481 1397.6169
+ 161 0.0000 77.062609 2096.9802
+ 162 0.0000 77.065801 2097.0671
+ 163 0.0000 77.069597 2097.1704
+ 164 0.0000 77.104162 2098.1109
+ 165 0.0000 163.031102 4436.3018
+ 166 0.0000 461.212598 12550.2328
+ 167 0.0000 461.212645 12550.2341
+ 168 0.0000 461.212736 12550.2366
+ 169 0.0000 846.072586 23022.8055
+ 170 0.0000 5416.948309 147402.6573
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 Zr: 1.597313
+ 1 O : -0.387356
+ 2 O : -0.386265
+ 3 O : -0.411842
+ 4 O : -0.411850
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 Zrs : 8.218446 s : 8.218446
+ pz : 6.118460 p : 18.330949
+ px : 6.106552
+ py : 6.105937
+ dz2 : 2.371006 d : 11.782950
+ dxz : 2.356485
+ dyz : 2.372070
+ dx2y2 : 2.357238
+ dxy : 2.326151
+ f0 : 0.000684 f : 0.070341
+ f+1 : 0.013234
+ f-1 : 0.015824
+ f+2 : 0.001337
+ f-2 : 0.007917
+ f+3 : 0.015580
+ f-3 : 0.015764
+ 1 O s : 3.973657 s : 3.973657
+ pz : 0.809823 p : 4.405598
+ px : 1.732839
+ py : 1.862936
+ dz2 : 0.000986 d : 0.008101
+ dxz : 0.001920
+ dyz : 0.000023
+ dx2y2 : 0.002761
+ dxy : 0.002412
+ 2 O s : 3.973655 s : 3.973655
+ pz : 0.807360 p : 4.404519
+ px : 1.849371
+ py : 1.747788
+ dz2 : 0.000987 d : 0.008090
+ dxz : 0.000210
+ dyz : 0.001731
+ dx2y2 : 0.002607
+ dxy : 0.002556
+ 3 O s : 3.971700 s : 3.971700
+ pz : 1.516436 p : 4.431740
+ px : 1.469431
+ py : 1.445873
+ dz2 : 0.002479 d : 0.008402
+ dxz : 0.001942
+ dyz : 0.002270
+ dx2y2 : 0.000897
+ dxy : 0.000814
+ 4 O s : 3.971700 s : 3.971700
+ pz : 1.516758 p : 4.431748
+ px : 1.469105
+ py : 1.445885
+ dz2 : 0.002479 d : 0.008402
+ dxz : 0.001942
+ dyz : 0.002270
+ dx2y2 : 0.000897
+ dxy : 0.000814
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 Zr: 1.124839
+ 1 O : -0.268341
+ 2 O : -0.267020
+ 3 O : -0.294736
+ 4 O : -0.294742
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 Zrs : 8.161324 s : 8.161324
+ pz : 6.155662 p : 18.451129
+ px : 6.147703
+ py : 6.147765
+ dz2 : 2.451689 d : 12.135425
+ dxz : 2.405709
+ dyz : 2.446295
+ dx2y2 : 2.452466
+ dxy : 2.379267
+ f0 : 0.001277 f : 0.127282
+ f+1 : 0.024555
+ f-1 : 0.029917
+ f+2 : 0.002454
+ f-2 : 0.015096
+ f+3 : 0.029130
+ f-3 : 0.024852
+ 1 O s : 3.836543 s : 3.836543
+ pz : 0.802356 p : 4.420113
+ px : 1.772824
+ py : 1.844933
+ dz2 : 0.001980 d : 0.011685
+ dxz : 0.001968
+ dyz : 0.000042
+ dx2y2 : 0.005530
+ dxy : 0.002165
+ 2 O s : 3.836559 s : 3.836559
+ pz : 0.799903 p : 4.418782
+ px : 1.837754
+ py : 1.781125
+ dz2 : 0.001984 d : 0.011679
+ dxz : 0.000237
+ dyz : 0.001771
+ dx2y2 : 0.004172
+ dxy : 0.003516
+ 3 O s : 3.835761 s : 3.835761
+ pz : 1.540413 p : 4.446980
+ px : 1.461383
+ py : 1.445183
+ dz2 : 0.003357 d : 0.011995
+ dxz : 0.002721
+ dyz : 0.003949
+ dx2y2 : 0.000884
+ dxy : 0.001084
+ 4 O s : 3.835761 s : 3.835761
+ pz : 1.540733 p : 4.446986
+ px : 1.461060
+ py : 1.445193
+ dz2 : 0.003357 d : 0.011995
+ dxz : 0.002721
+ dyz : 0.003949
+ dx2y2 : 0.000884
+ dxy : 0.001084
+
+
+ *****************************
+ * 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 Zr 38.4027 40.0000 1.5973 4.0281 4.0281 0.0000
+ 1 O 8.3874 8.0000 -0.3874 1.7023 1.7023 -0.0000
+ 2 O 8.3863 8.0000 -0.3863 1.6993 1.6993 0.0000
+ 3 O 8.4118 8.0000 -0.4118 2.2120 2.2120 0.0000
+ 4 O 8.4118 8.0000 -0.4118 2.2124 2.2124 -0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-Zr, 1-O ) : 0.9103 B( 0-Zr, 2-O ) : 0.9081 B( 0-Zr, 3-O ) : 1.1048
+B( 0-Zr, 4-O ) : 1.1050 B( 1-O , 3-O ) : 0.3491 B( 1-O , 4-O ) : 0.3492
+B( 2-O , 3-O ) : 0.3487 B( 2-O , 4-O ) : 0.3488 B( 3-O , 4-O ) : 0.4094
+
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 4 min 53 sec
+
+Total time .... 293.638 sec
+Sum of individual times .... 292.935 sec ( 99.8%)
+
+Fock matrix formation .... 290.079 sec ( 98.8%)
+ Coulomb formation .... 276.622 sec ( 95.4% of F)
+ XC integration .... 12.932 sec ( 4.5% of F)
+ Basis function eval. .... 2.652 sec ( 20.5% of XC)
+ Density eval. .... 2.125 sec ( 16.4% of XC)
+ XC-Functional eval. .... 0.728 sec ( 5.6% of XC)
+ XC-Potential eval. .... 4.243 sec ( 32.8% of XC)
+Diagonalization .... 1.136 sec ( 0.4%)
+Density matrix formation .... 0.039 sec ( 0.0%)
+Population analysis .... 0.092 sec ( 0.0%)
+Initial guess .... 0.407 sec ( 0.1%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.583 sec ( 0.2%)
+Grid generation .... 0.599 sec ( 0.2%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -3930.800860744449
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 0.09392 0.14113 -0.00005
+Nuclear contribution : 0.00000 -0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : 0.09393 0.14113 -0.00005
+ -----------------------------------------
+Magnitude (a.u.) : 0.16953
+Magnitude (Debye) : 0.43091
+
+
+Timings for individual modules:
+
+Sum of individual times ... 294.859 sec (= 4.914 min)
+GTO integral calculation ... 0.363 sec (= 0.006 min) 0.1 %
+Relativistic integrals ... 0.355 sec (= 0.006 min) 0.1 %
+SCF iterations ... 294.141 sec (= 4.902 min) 99.8 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 4 minutes 55 seconds 393 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984925.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.26 GB
+
+average CPU usage: 12.0 %
+
diff --git a/parser/output_files/orca3.2984931.out b/parser/output_files/orca3.2984931.out
new file mode 100644
index 0000000000000000000000000000000000000000..2e8f29cc29b35f01f1ff3ffc78daf96ec0702eab
--- /dev/null
+++ b/parser/output_files/orca3.2984931.out
@@ -0,0 +1,604 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+WARNING: Replacing TZV by TZV-ZORA
+Your calculation utilizes the basis: TZV-ZORA
+Cite in your paper:
+H - Ba, Hf - Hg: D. A. Pantazis, X. Y. Chen, C. R. Landis and F. Neese, J. Chem. Theory Comput. 4, 908 (2008)
+La-Lu : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 5, 2229 (2009)
+Ac-Lr : D. A. Pantazis and F. Neese, J. Chem. Theory Comput. 7, 677 (2011)
+Tl-Rn : D. A. Pantazis and F. Neese, Theor. Chem. Acc. 131, 1292 (2012)
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! OLYP def2-TZVP(-f) def2-TZVP/J ZORA TightSCF
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> #%tddft OrbWin[0] = 0,0,-1,-1
+| 6> # NRoots 25
+| 7> # MaxDim 150
+| 8> # DoQuad true
+| 9> # end
+| 10> #
+| 11> * int 0 1
+| 12> Zr 0 0 0 0 0 0
+| 13> O 1 2 3 2.15 0 0
+| 14> O 1 2 3 2.15 109.4712 0
+| 15> O 1 2 3 2.15 109.4712 120
+| 16> O 1 2 3 2.15 109.4712 240
+| 17> *
+| 18>
+| 19> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ Zr 0.000000 0.000000 0.000000
+ O 2.150000 0.000000 0.000000
+ O -0.716666 2.027040 0.000000
+ O -0.716666 -1.013520 -1.755468
+ O -0.716666 -1.013520 1.755468
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 Zr 40.0000 0 91.220 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 4.062911187930691 0.000000000000000 0.000000000000000
+ 2 O 8.0000 0 15.999 -1.354302349776838 3.830549890864406 0.000000000000000
+ 3 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432202 -3.317353515952285
+ 4 O 8.0000 0 15.999 -1.354302349776838 -1.915274945432205 3.317353515952284
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ O 1 2 3 2.150000 0.000 0.000
+ O 1 2 3 2.150000 109.471 0.000
+ O 1 2 3 2.150000 109.471 120.000
+ O 1 2 3 2.150000 109.471 240.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ Zr 0 0 0 0.000000 0.000 0.000
+ O 1 2 3 4.062911 0.000 0.000
+ O 1 2 3 4.062911 109.471 0.000
+ O 1 2 3 4.062911 109.471 120.000
+ O 1 2 3 4.062911 109.471 240.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 19s14p9d1f contracted to 12s9p5d1f pattern {811111111111/611111111/51111/1}
+ Group 2 Type O : 11s6p2d contracted to 6s3p2d pattern {611111/411/11}
+
+Atom 0Zr basis set group => 1
+Atom 1O basis set group => 2
+Atom 2O basis set group => 2
+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type Zr : 26s7p4d3f4g contracted to 26s7p4d3f4g pattern {11111111111111111111111111/1111111/1111/111/1111}
+ Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+
+Atom 0Zr basis set group => 1
+Atom 1O basis set group => 2
+Atom 2O basis set group => 2
+Atom 3O basis set group => 2
+Atom 4O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 119
+ # of primitive gaussian functions ... 269
+ # of contracted shells ... 71
+ # of contracted basis functions ... 171
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 8
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 140
+ # of primitive gaussian functions ... 404
+ # of contracted shells ... 104
+ # of contracted aux-basis functions ... 320
+ Highest angular momentum ... 4
+ Maximum contraction depth ... 7
+Ratio of auxiliary to basis functions ... 1.87
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 2142 of 2556 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.003 sec)
+ Shell pair data done in ( 0.004 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.252 sec ( 0.004 min)
+ One electron matrix time ... 0.027 sec ( 0.000 min) = 10.8%
+ Schwartz matrix evaluation time ... 0.122 sec ( 0.002 min) = 48.3%
+ Two index repulsion integral time ... 0.006 sec ( 0.000 min) = 2.4%
+ Cholesky decomposition of V ... 0.059 sec ( 0.001 min) = 23.5%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+------------------------------------------------------------------------------
+ ORCA RELATIVISTIC HAMILTONIAN
+------------------------------------------------------------------------------
+
+Relativistic Method ... ZORA(MP)
+Treatment of potential ... Van Wuellen
+Nucleus model ... Point Nucleus
+Speed of light used ... 137.03598950000000
+
+
+ *************************************************
+ * ZERO ORDER REGULAR APPROXIMATION *
+ * ZORA(MP) *
+ * Programmed by FN according to *
+ * C. van Wuellen *
+ * J. Chem. Phys. (1998) vol 109, 392-399 *
+ *************************************************
+
+Terms included in model potential: +V(e,N)+V(C)+V(Xa)+V(VWN-V)
+Basis function cutoff value ... 1.000000e-11
+Loading the fitted atomic densities (ZORA) ... done
+Calculating the cutoffs ... done
+Number of fit functions ... 72
+Setting up the integration grid ... done
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... OPTX
+ Correlation Functional Correlation .... LYP
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 320
+
+Relativistic Settings:
+ Scalar relativistic method .... ZORA
+ Speed of light used Velit .... 137.035989
+Orbital energies will be scaled
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 72
+ Basis Dimension Dim .... 171
+ Nuclear Repulsion ENuc .... 372.9225043875 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ Energy Change TolE .... 1.000e-08 Eh
+ 1-El. energy change .... 1.000e-05 Eh
+ DIIS Error TolErr .... 5.000e-07
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 2.808e-04
+Time for diagonalization ... 0.020 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.007 sec
+Total time needed ... 0.027 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 10144 ( 0.0 sec)
+# of grid points (after weights+screening) ... 10006 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 10006
+Total number of batches ... 159
+Average number of points per batch ... 62
+Average number of grid points per atom ... 2001
+Average number of shells per batch ... 36.33 (51.16%)
+Average number of basis functions per batch ... 97.36 (56.94%)
+Average number of large shells per batch ... 28.12 (77.41%)
+Average number of large basis fcns per batch ... 75.66 (77.71%)
+Maximum spatial batch extension ... 29.88, 39.26, 23.08 au
+Average spatial batch extension ... 5.40, 5.28, 4.77 au
+
+Time for grid setup = 0.114 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading ZORA relativistic densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.1 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.2 sec)
+ promolecular density results
+ # of electrons = 72.000172418
+ EX = -148.141758333
+ EC = -3.106057759
+ EX+EC = -151.247816093
+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 ( 0.5 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -3932.2017152556 0.000000000000 0.12075498 0.00307369 0.7597795 0.7000
+ 1 -3932.3270218596 -0.125306603999 0.02190722 0.00082797 0.5201401 0.7000
+ 2 -3932.3760033966 -0.048981536959 0.02702801 0.00079985 0.3585371 0.7000
+ 3 -3932.4237258154 -0.047722418868 0.01858830 0.00042829 0.2476127 0.7000
+ ***Turning on DIIS***
+ 4 -3932.4560055362 -0.032279720766 0.02178634 0.00042179 0.1707362 0.7000
+ 5 -3932.4764857242 -0.020480188007 0.01277249 0.00026858 0.1175236 0.7000
+ 6 -3932.4890144020 -0.012528677777 0.01596155 0.00058065 0.0806831 0.0000
+ 7 -3932.5252928743 -0.036278472314 0.00750699 0.00017061 0.0197383 0.0000
+ 8 -3932.5266607363 -0.001367862038 0.00438596 0.00008390 0.0053802 0.0000
+ 9 -3932.5266916217 -0.000030885343 0.00273014 0.00004832 0.0070088 0.0000
+ 10 -3932.5267775353 -0.000085913638 0.00078528 0.00002246 0.0024868 0.0000
+ 11 -3932.5267861469 -0.000008611587 0.00037215 0.00001343 0.0021254 0.0000
+ 12 -3932.5267868227 -0.000000675832 0.00037553 0.00000891 0.0021161 0.0000
+ 13 -3932.5267912259 -0.000004403144 0.00202461 0.00004228 0.0018482 0.0000
+ 14 -3932.5267539562 0.000037269718 0.00054682 0.00001166 0.0037779 0.0000
+ 15 -3932.5267682688 -0.000014312671 0.00012306 0.00000481 0.0029799 0.0000
+ 16 -3932.5267738819 -0.000005613089 0.00006674 0.00000289 0.0028724 0.0000
+ 17 -3932.5267773508 -0.000003468846 0.00005899 0.00000229 0.0027381 0.0000
+ 18 -3932.5267805419 -0.000003191154 0.00314227 0.00005366 0.0025638 0.0000
+ 19 -3932.5267289326 0.000051609302 0.00153236 0.00002765 0.0055013 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 20 -3932.5267293787 -0.000000446075 0.00777363 0.00017235 0.0044158 0.0000
+ 21 -3932.5255282373 0.001201141391 0.00142587 0.00004607 0.0179183 0.0000
+ 22 -3932.5259571274 -0.000428890102 0.00052508 0.00001921 0.0145476 0.0000
+ 23 -3932.5261392030 -0.000182075595 0.00038696 0.00001129 0.0129771 0.0000
+ 24 -3932.5262572506 -0.000118047598 0.00037827 0.00000869 0.0118257 0.0000
+ 25 -3932.5263479408 -0.000090690179 0.00635638 0.00011760 0.0108405 0.0000
+ 26 -3932.5267181590 -0.000370218216 0.00364306 0.00006531 0.0060112 0.0000
+ 27 -3932.5266447504 0.000073408556 0.00105708 0.00002228 0.0094068 0.0000
+ 28 -3932.5266813958 -0.000036645376 0.00042635 0.00001152 0.0067714 0.0000
+ 29 -3932.5266872788 -0.000005883035 0.00025567 0.00000727 0.0063613 0.0000
+ 30 -3932.5266945367 -0.000007257887 0.00683965 0.00012935 0.0059631 0.0000
+ 31 -3932.5261989278 0.000495608926 0.00213979 0.00005358 0.0149488 0.0000
+ 32 -3932.5263039116 -0.000104983790 0.00105602 0.00002651 0.0114254 0.0000
+ 33 -3932.5263630447 -0.000059133143 0.00071126 0.00001535 0.0110962 0.0000
+ 34 -3932.5264250144 -0.000061969618 0.00046898 0.00000969 0.0108689 0.0000
+ 35 -3932.5264749523 -0.000049937933 0.01552527 0.00024372 0.0103321 0.0000
+ 36 -3932.5249502997 0.001524652555 0.00349364 0.00007311 0.0302546 0.0000
+ 37 -3932.5254244596 -0.000474159893 0.00150807 0.00003914 0.0220944 0.0000
+ 38 -3932.5255946999 -0.000170240303 0.00054847 0.00001954 0.0193721 0.0000
+ 39 -3932.5257210806 -0.000126380626 0.00038953 0.00001154 0.0177992 0.0000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 40 -3932.5258199487 -0.000098868117 0.03092665 0.00061118 0.0168434 0.0000
+ 41 -3932.5108674907 0.014952457975 0.00569343 0.00016846 0.0655577 0.0000
+ 42 -3932.5156032456 -0.004735754919 0.00197087 0.00007048 0.0551354 0.0000
+ 43 -3932.5174251235 -0.001821877901 0.00101421 0.00003853 0.0510200 0.0000
+ 44 -3932.5185487076 -0.001123584057 0.00085618 0.00002630 0.0481635 0.0000
+ 45 -3932.5194080100 -0.000859302447 0.04138716 0.00068120 0.0457629 0.0000
+ 46 -3932.5194018963 0.000006113764 0.01749651 0.00031117 0.0569506 0.0000
+ 47 -3932.5181066712 0.001295225064 0.00443466 0.00010151 0.0506058 0.0000
+ 48 -3932.5191353888 -0.001028717604 0.00154307 0.00005245 0.0443528 0.0000
+ 49 -3932.5195255795 -0.000390190743 0.00298642 0.00006011 0.0414779 0.0000
+ 50 -3932.5214153820 -0.001889802440 0.04072828 0.00077127 0.0375914 0.0000
+ 51 -3932.5119340161 0.009481365930 0.00711863 0.00018873 0.0665557 0.0000
+ 52 -3932.5142763558 -0.002342339728 0.00238817 0.00008544 0.0574297 0.0000
+ 53 -3932.5151825732 -0.000906217451 0.00129975 0.00004405 0.0532954 0.0000
+ 54 -3932.5158476040 -0.000665030800 0.00068181 0.00002698 0.0512637 0.0000
+ 55 -3932.5164218730 -0.000574268988 0.08488726 0.00151035 0.0500860 0.0000
+ 56 -3932.4455937201 0.070828152965 0.00675145 0.00016279 0.1639616 0.7000
+ 57 -3932.4526715043 -0.007077784271 0.00809245 0.00019245 0.1480934 0.7000
+ 58 -3932.4585033823 -0.005831878013 0.00697069 0.00016808 0.1310502 0.7000
+ 59 -3932.4626031493 -0.004099766928 0.00499745 0.00013131 0.1229104 0.7000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 60 -3932.4660767994 -0.003473650143 0.05724748 0.00138249 0.1255899 0.7000
+ 61 -3932.4967538153 -0.030677015866 0.13066115 0.00257821 0.0582668 0.0000
+ 62 -3932.0309463153 0.465807499975 0.00446731 0.00015858 0.2859135 0.7000
+ 63 -3932.0607172145 -0.029770899158 0.00505992 0.00018461 0.2759134 0.7000
+ 64 -3932.0922045647 -0.031487350190 0.00438298 0.00017353 0.2665351 0.7000
+ 65 -3932.1188249718 -0.026620407112 0.00419725 0.00015202 0.2597582 0.7000
+ 66 -3932.1276518310 -0.008826859283 0.15022300 0.00260776 0.2608550 0.7000
+ 67 -3932.4373437571 -0.309691926065 0.23890307 0.00491112 0.0654270 0.0000
+ 68 -3931.2419785982 1.195365158888 0.01389134 0.00039288 0.4936731 0.7000
+ 69 -3931.3194165339 -0.077437935695 0.01406256 0.00045420 0.4675846 0.7000
+ 70 -3931.3951932980 -0.075776764078 0.01077179 0.00040680 0.4394803 0.7000
+ 71 -3931.4563593190 -0.061166021035 0.00908816 0.00035424 0.4147700 0.7000
+ 72 -3931.4970586995 -0.040699380449 0.14065171 0.00488074 0.4153870 0.7000
+ 73 -3931.8528874213 -0.355828721852 0.05494484 0.00235860 0.2159442 0.7000
+ 74 -3931.4435148111 0.409372610228 0.04338278 0.00166671 0.3401786 0.7000
+ 75 -3931.2769318661 0.166582945046 0.03627251 0.00130208 0.3393422 0.7000
+ 76 -3931.1735966103 0.103335255781 0.02814308 0.00101535 0.4021168 0.7000
+ 77 -3931.1102248938 0.063371716476 0.02732495 0.00109662 0.4394216 0.7000
+ 78 -3931.1115532480 -0.001328354221 0.13030179 0.00322087 0.4552727 0.7000
+ 79 -3932.0527837983 -0.941230550258 0.09797142 0.00238429 0.2105946 0.7000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+ 80 -3932.1727340572 -0.119950258893 0.12158170 0.00272309 0.2434651 0.7000
+ 81 -3932.1834687245 -0.010734667327 0.06961512 0.00169466 0.1728955 0.7000
+ 82 -3931.9664853359 0.216983388563 0.04164592 0.00122184 0.3443136 0.7000
+ 83 -3931.9731700367 -0.006684700716 0.03589798 0.00100523 0.3378066 0.7000
+ 84 -3932.0759826539 -0.102812617205 0.02833365 0.00086170 0.2605007 0.7000
+ 85 -3932.1776521627 -0.101669508793 0.04803326 0.00100792 0.2065690 0.7000
+ 86 -3932.2687040892 -0.091051926529 0.06384710 0.00146910 0.2434141 0.7000
+ 87 -3932.3606490544 -0.091944965212 0.04254566 0.00127595 0.1547550 0.7000
+ 88 -3932.3256713145 0.034977739852 0.03788460 0.00111442 0.2481541 0.7000
+ 89 -3932.2010874703 0.124583844208 0.03817756 0.00097262 0.2838391 0.7000
+ 90 -3932.0259016073 0.175185863081 0.04066837 0.00093363 0.2804922 0.7000
+ 91 -3931.9150621926 0.110839414614 0.04985386 0.00117861 0.3095283 0.7000
+ 92 -3931.9896408884 -0.074578695810 0.06026434 0.00127104 0.3909437 0.7000
+ 93 -3932.0706971825 -0.081056294046 0.05361402 0.00127666 0.3912238 0.7000
+ 94 -3932.0489257986 0.021771383917 0.06000386 0.00169317 0.3230075 0.7000
+ 95 -3932.1481848874 -0.099259088865 0.04820542 0.00121110 0.3225796 0.7000
+ 96 -3932.2192831937 -0.071098306295 0.03765228 0.00103257 0.2511534 0.7000
+ 97 -3932.2888080231 -0.069524829380 0.04156180 0.00098303 0.2449513 0.7000
+ 98 -3932.3223944291 -0.033586406031 0.03970881 0.00090365 0.1876587 0.7000
+ 99 -3932.3239220724 -0.001527643239 0.02730352 0.00086350 0.2034610 0.7000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+100 -3932.3605864864 -0.036664414020 0.08670884 0.00206541 0.1750024 0.7000
+101 -3932.4464957078 -0.085909221354 0.13694513 0.00369160 0.0894011 0.0000
+102 -3931.5143984739 0.932097233888 0.01196128 0.00030787 0.4516293 0.7000
+103 -3931.5945346066 -0.080136132717 0.01944866 0.00044442 0.4390211 0.7000
+104 -3931.6737847976 -0.079250190989 0.02381318 0.00050560 0.4284247 0.7000
+105 -3931.7172227574 -0.043437959801 0.03094215 0.00061997 0.4206027 0.7000
+106 -3931.6857305339 0.031492223505 0.13282275 0.00448906 0.4220651 0.7000
+107 -3932.0295435097 -0.343812975824 0.07379960 0.00215698 0.1660591 0.7000
+108 -3931.5874209728 0.442122536892 0.03670527 0.00150441 0.3009315 0.7000
+109 -3931.3622864899 0.225134482938 0.03172214 0.00123763 0.3351224 0.7000
+110 -3931.3075774915 0.054708998338 0.02370359 0.00107395 0.4094874 0.7000
+111 -3931.3306087371 -0.023031245524 0.02050385 0.00098499 0.4668910 0.7000
+112 -3931.3978413313 -0.067232594256 0.11910155 0.00303305 0.5007099 0.7000
+113 -3932.2130064316 -0.815165100317 0.09166483 0.00213584 0.2135235 0.7000
+114 -3932.2591331253 -0.046126693645 0.06082683 0.00139881 0.2036606 0.7000
+115 -3932.0913547459 0.167778379415 0.04187992 0.00104800 0.2501558 0.7000
+116 -3931.9183489205 0.173005825404 0.02970645 0.00087407 0.3021848 0.7000
+117 -3931.7822922873 0.136056633111 0.03185187 0.00109885 0.3741661 0.7000
+118 -3931.6928147438 0.089477543540 0.03122332 0.00102900 0.4468831 0.7000
+119 -3931.7030054658 -0.010190722014 0.07314096 0.00191098 0.4555775 0.7000
+ *** Restarting incremental Fock matrix formation ***
+ *** Resetting DIIS ***
+120 -3932.0774783742 -0.374472908401 0.14700872 0.00274351 0.2901466 0.7000
+121 -3932.2512210547 -0.173742680458 0.08931442 0.00219234 0.2126269 0.7000
+122 -3932.2331553398 0.018065714824 0.04378760 0.00141681 0.2555224 0.7000
+123 -3932.0620397820 0.171115557877 0.03837818 0.00112660 0.3190417 0.7000
+124 -3931.9673125774 0.094727204556 0.03953909 0.00097684 0.3443760 0.7000
+
+ *****************************************************
+ * ERROR *
+ * SCF NOT CONVERGED AFTER 125 CYCLES *
+ *****************************************************
+
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... 9.4727e-02 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.8219e-02 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 5.3323e-04 Tolerance : 5.0000e-09
+ Last DIIS Error ... 3.4438e-01 Tolerance : 5.0000e-07
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 1 min 1 sec
+
+Total time .... 61.236 sec
+Sum of individual times .... 59.846 sec ( 97.7%)
+
+Fock matrix formation .... 56.586 sec ( 92.4%)
+ Coulomb formation .... 35.975 sec ( 63.6% of F)
+ Split-RI-J .... 31.978 sec ( 56.5% of F)
+ XC integration .... 19.736 sec ( 34.9% of F)
+ Basis function eval. .... 4.015 sec ( 20.3% of XC)
+ Density eval. .... 3.570 sec ( 18.1% of XC)
+ XC-Functional eval. .... 0.870 sec ( 4.4% of XC)
+ XC-Potential eval. .... 7.819 sec ( 39.6% of XC)
+Diagonalization .... 1.750 sec ( 2.9%)
+Density matrix formation .... 0.064 sec ( 0.1%)
+Population analysis .... 0.000 sec ( 0.0%)
+Initial guess .... 0.478 sec ( 0.8%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.854 sec ( 1.4%)
+Grid generation .... 0.114 sec ( 0.2%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY 0.000000000000
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+Warning (ORCA_ELPROP): failed to read the density matrix:orca.scfp.tmp of Dimension 171
+
+Timings for individual modules:
+
+Sum of individual times ... 62.620 sec (= 1.044 min)
+GTO integral calculation ... 0.355 sec (= 0.006 min) 0.6 %
+Relativistic integrals ... 0.440 sec (= 0.007 min) 0.7 %
+SCF iterations ... 61.825 sec (= 1.030 min) 98.7 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 1 minutes 2 seconds 828 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2984931.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.14 GB
+
+average CPU usage: 10.4 %
+
diff --git a/parser/output_files/orca3.2985006.out b/parser/output_files/orca3.2985006.out
new file mode 100644
index 0000000000000000000000000000000000000000..f6f5147747eee4483f30bbe9c259ddd64ba494f8
--- /dev/null
+++ b/parser/output_files/orca3.2985006.out
@@ -0,0 +1,2595 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-VDZ
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+Your calculation utilizes the basis: Ahlrichs SVPalls1+f
+Cite in your paper:
+Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
+
+Your calculation utilizes the atom-pairwise dispersion correction
+with the Becke-Johnson damping scheme (D3BJ)
+Cite in your paper:
+S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465
+S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104
+
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+WARNING: Geometry Optimization
+ ===> : Switching off AutoStart
+ For restart on a previous wavefunction, please use MOREAD
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! RI BP86 def2-SVP def2-SVP/J D3BJ TIGHTSCF Opt Grid3 FinalGrid5
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> *xyz 0 1
+| 6> C 0.000000 0.000000 0.000000
+| 7> O 1.250000 0.000000 0.000000
+| 8> H -0.587148 0.939049 0.000000
+| 9> H -0.587148 -0.939049 -0.000000
+| 10> *
+| 11>
+| 12> ****END OF INPUT****
+================================================================================
+
+ *****************************
+ * Geometry Optimization Run *
+ *****************************
+
+Geometry optimization settings:
+Update method Update .... BFGS
+Choice of coordinates CoordSys .... Redundant Internals
+Initial Hessian InHess .... Almoef's Model
+
+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
+
+------------------------------------------------------------------------------
+ ORCA OPTIMIZATION COORDINATE SETUP
+------------------------------------------------------------------------------
+
+The optimization will be done in new redundant internal coordinates
+Making redundant internal coordinates ... (new redundants) done
+Evaluating the initial hessian ... (Almloef) done
+Evaluating the coordinates ... done
+Calculating the B-matrix .... done
+Calculating the G-matrix .... done
+Diagonalizing the G-matrix .... done
+The first mode is .... 1
+The number of degrees of freedom .... 6
+
+ -----------------------------------------------------------------
+ Redundant Internal Coordinates
+
+
+ -----------------------------------------------------------------
+ Definition Initial Value Approx d2E/dq
+ -----------------------------------------------------------------
+ 1. B(O 1,C 0) 1.2500 0.935915
+ 2. B(H 2,C 0) 1.1075 0.337678
+ 3. B(H 3,C 0) 1.1075 0.337678
+ 4. A(O 1,C 0,H 3) 122.0160 0.372156
+ 5. A(H 2,C 0,H 3) 115.9680 0.285050
+ 6. A(O 1,C 0,H 2) 122.0160 0.372156
+ 7. I(O 1,H 3,H 2,C 0) 0.0000 0.087144
+ -----------------------------------------------------------------
+
+Number of atoms .... 4
+Number of degrees of freedom .... 7
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 1 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.000000 0.000000 0.000000
+ O 1.250000 0.000000 0.000000
+ H -0.587148 0.939049 0.000000
+ H -0.587148 -0.939049 -0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.362157667401565 0.000000000000000 0.000000000000000
+ 2 H 1.0000 0 1.008 -1.109548920079595 1.774545436332617 0.000000000000000
+ 3 H 1.0000 0 1.008 -1.109548920079595 -1.774545436332617 -0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.250000 0.000 0.000
+ H 1 2 0 1.107500 122.016 0.000
+ H 1 2 3 1.107500 122.016 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.362158 0.000 0.000
+ H 1 2 0 2.092871 122.016 0.000
+ H 1 2 3 2.092871 122.016 180.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+ Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+ Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 34
+ # of primitive gaussian functions ... 62
+ # of contracted shells ... 18
+ # of contracted basis functions ... 38
+ Highest angular momentum ... 2
+ Maximum contraction depth ... 5
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 64
+ # of primitive gaussian functions ... 172
+ # of contracted shells ... 40
+ # of contracted aux-basis functions ... 120
+ Highest angular momentum ... 4
+ Maximum contraction depth ... 7
+Ratio of auxiliary to basis functions ... 3.16
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 171 of 171 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.019 sec)
+ Shell pair data done in ( 0.020 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.145 sec ( 0.002 min)
+ One electron matrix time ... 0.007 sec ( 0.000 min) = 5.1%
+ Schwartz matrix evaluation time ... 0.079 sec ( 0.001 min) = 54.6%
+ Two index repulsion integral time ... 0.002 sec ( 0.000 min) = 1.4%
+ Cholesky decomposition of V ... 0.004 sec ( 0.000 min) = 2.4%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... P86
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 120
+
+
+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 .... 38
+ Nuclear Repulsion ENuc .... 30.4395927705 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.967e-02
+Time for diagonalization ... 0.002 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.003 sec
+Total time needed ... 0.005 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-194
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 9692 ( 0.0 sec)
+# of grid points (after weights+screening) ... 9540 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 9540
+Total number of batches ... 151
+Average number of points per batch ... 63
+Average number of grid points per atom ... 2385
+Average number of shells per batch ... 15.26 (84.76%)
+Average number of basis functions per batch ... 32.51 (85.54%)
+Average number of large shells per batch ... 14.16 (92.80%)
+Average number of large basis fcns per batch ... 30.03 (92.37%)
+Maximum spatial batch extension ... 17.79, 18.37, 21.21 au
+Average spatial batch extension ... 4.04, 4.11, 4.78 au
+
+Time for grid setup = 0.047 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 15.998839452
+ EX = -13.862498807
+ EC = -0.562224539
+ EX+EC = -14.424723346
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -114.3431847491 0.000000000000 0.10662760 0.00710485 0.2626737 0.7000
+ 1 -114.3832843116 -0.040099562561 0.05584298 0.00364268 0.0664551 0.7000
+ ***Turning on DIIS***
+ 2 -114.3893800687 -0.006095757118 0.05759911 0.00414323 0.0412916 0.0000
+ 3 -114.4137933710 -0.024413302206 0.02688818 0.00242522 0.0221804 0.0000
+ 4 -114.4146069318 -0.000813560886 0.01180994 0.00075103 0.0259240 0.0000
+ 5 -114.4152823829 -0.000675451050 0.00209904 0.00020378 0.0081612 0.0000
+ *** Initiating the SOSCF procedure ***
+ *** Shutting down DIIS ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 6 -114.41533703 -0.0000546428 0.000458 0.000458 0.001026 0.000064
+ *** Restarting incremental Fock matrix formation ***
+ 7 -114.41534328 -0.0000062569 0.000461 0.001810 0.001881 0.000106
+ 8 -114.41533849 0.0000047880 0.001341 0.001223 0.001358 0.000076
+ 9 -114.41534389 -0.0000053982 0.000059 0.000092 0.000238 0.000016
+ 10 -114.41534389 0.0000000022 0.000062 0.000047 0.000121 0.000008
+ 11 -114.41534392 -0.0000000267 0.000006 0.000007 0.000013 0.000001
+ 12 -114.41534392 -0.0000000001 0.000003 0.000002 0.000004 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 13 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 34924 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34299 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.4 sec
+
+Total number of grid points ... 34299
+Total number of batches ... 539
+Average number of points per batch ... 63
+Average number of grid points per atom ... 8575
+Average number of shells per batch ... 14.35 (79.73%)
+Average number of basis functions per batch ... 30.54 (80.37%)
+Average number of large shells per batch ... 13.03 (90.79%)
+Average number of large basis fcns per batch ... 27.53 (90.15%)
+Maximum spatial batch extension ... 17.13, 16.81, 19.91 au
+Average spatial batch extension ... 2.72, 2.71, 2.95 au
+
+Final grid set up in 0.4 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... 0.000094909
+Integrated number of electrons ... 16.000001448
+Previous integrated no of electrons ... 16.000481334
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -114.41524901 Eh -3113.39721 eV
+
+Components:
+Nuclear Repulsion : 30.43959277 Eh 828.30343 eV
+Electronic Energy : -144.85484178 Eh -3941.70064 eV
+
+One Electron Energy: -215.73973606 Eh -5870.57667 eV
+Two Electron Energy: 70.88489428 Eh 1928.87604 eV
+
+Virial components:
+Potential Energy : -227.72146063 Eh -6196.61597 eV
+Kinetic Energy : 113.30621162 Eh 3083.21877 eV
+Virial Ratio : 2.00978797
+
+
+DFT components:
+N(Alpha) : 8.000000723800 electrons
+N(Beta) : 8.000000723800 electrons
+N(Total) : 16.000001447599 electrons
+E(X) : -14.090082551396 Eh
+E(C) : -0.569307408340 Eh
+E(XC) : -14.659389959736 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -3.6653e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 7.4402e-08 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 5.7804e-09 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 3.1668e-08 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 3.8357e-08 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -18.797213 -511.4982
+ 1 2.0000 -10.012881 -272.4643
+ 2 2.0000 -0.940932 -25.6040
+ 3 2.0000 -0.574009 -15.6196
+ 4 2.0000 -0.437935 -11.9168
+ 5 2.0000 -0.389093 -10.5878
+ 6 2.0000 -0.353336 -9.6148
+ 7 2.0000 -0.222894 -6.0653
+ 8 0.0000 -0.098719 -2.6863
+ 9 0.0000 0.050721 1.3802
+ 10 0.0000 0.111711 3.0398
+ 11 0.0000 0.163567 4.4509
+ 12 0.0000 0.402993 10.9660
+ 13 0.0000 0.421233 11.4623
+ 14 0.0000 0.500055 13.6072
+ 15 0.0000 0.517712 14.0877
+ 16 0.0000 0.577023 15.7016
+ 17 0.0000 0.579001 15.7554
+ 18 0.0000 0.837607 22.7924
+ 19 0.0000 0.917143 24.9567
+ 20 0.0000 1.035198 28.1692
+ 21 0.0000 1.097151 29.8550
+ 22 0.0000 1.230933 33.4954
+ 23 0.0000 1.361598 37.0510
+ 24 0.0000 1.481413 40.3113
+ 25 0.0000 1.543259 41.9942
+ 26 0.0000 1.736835 47.2617
+ 27 0.0000 1.770539 48.1788
+ 28 0.0000 1.830219 49.8028
+ 29 0.0000 2.015249 54.8377
+ 30 0.0000 2.381491 64.8037
+ 31 0.0000 2.475118 67.3514
+ 32 0.0000 2.506593 68.2079
+ 33 0.0000 2.585491 70.3548
+ 34 0.0000 2.799718 76.1842
+ 35 0.0000 2.967747 80.7565
+ 36 0.0000 3.242431 88.2310
+ 37 0.0000 3.401734 92.5659
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.137495
+ 1 O : -0.214823
+ 2 H : 0.038664
+ 3 H : 0.038664
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.185741 s : 3.185741
+ pz : 0.753654 p : 2.610968
+ px : 0.865098
+ py : 0.992216
+ dz2 : 0.003122 d : 0.065795
+ dxz : 0.010962
+ dyz : 0.000000
+ dx2y2 : 0.015156
+ dxy : 0.036555
+ 1 O s : 3.825152 s : 3.825152
+ pz : 1.225021 p : 4.373721
+ px : 1.315220
+ py : 1.833479
+ dz2 : 0.001699 d : 0.015951
+ dxz : 0.005137
+ dyz : 0.000000
+ dx2y2 : 0.005305
+ dxy : 0.003809
+ 2 H s : 0.941502 s : 0.941502
+ pz : 0.002613 p : 0.019834
+ px : 0.005403
+ py : 0.011819
+ 3 H s : 0.941502 s : 0.941502
+ pz : 0.002613 p : 0.019834
+ px : 0.005403
+ py : 0.011819
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : 0.138397
+ 1 O : -0.130826
+ 2 H : -0.003786
+ 3 H : -0.003786
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 2.938520 s : 2.938520
+ pz : 0.742346 p : 2.765621
+ px : 0.965250
+ py : 1.058025
+ dz2 : 0.008848 d : 0.157462
+ dxz : 0.019128
+ dyz : 0.000000
+ dx2y2 : 0.038719
+ dxy : 0.090767
+ 1 O s : 3.599953 s : 3.599953
+ pz : 1.215169 p : 4.503636
+ px : 1.456652
+ py : 1.831815
+ dz2 : 0.003879 d : 0.027236
+ dxz : 0.006086
+ dyz : 0.000000
+ dx2y2 : 0.011506
+ dxy : 0.005766
+ 2 H s : 0.936606 s : 0.936606
+ pz : 0.008636 p : 0.067180
+ px : 0.019435
+ py : 0.039109
+ 3 H s : 0.936606 s : 0.936606
+ pz : 0.008636 p : 0.067180
+ px : 0.019435
+ py : 0.039109
+
+
+ *****************************
+ * 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 5.8625 6.0000 0.1375 3.9394 3.9394 0.0000
+ 1 O 8.2148 8.0000 -0.2148 2.2070 2.2070 -0.0000
+ 2 H 0.9613 1.0000 0.0387 0.9543 0.9543 0.0000
+ 3 H 0.9613 1.0000 0.0387 0.9543 0.9543 -0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.1167 B( 0-C , 2-H ) : 0.9113 B( 0-C , 3-H ) : 0.9113
+
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Total time .... 3.373 sec
+Sum of individual times .... 3.541 sec (105.0%)
+
+Fock matrix formation .... 2.843 sec ( 84.3%)
+ Coulomb formation .... 1.899 sec ( 66.8% of F)
+ Split-RI-J .... 1.612 sec ( 56.7% of F)
+ XC integration .... 0.886 sec ( 31.2% of F)
+ Basis function eval. .... 0.205 sec ( 23.2% of XC)
+ Density eval. .... 0.116 sec ( 13.0% of XC)
+ XC-Functional eval. .... 0.155 sec ( 17.5% of XC)
+ XC-Potential eval. .... 0.156 sec ( 17.6% of XC)
+Diagonalization .... 0.004 sec ( 0.1%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.004 sec ( 0.1%)
+Initial guess .... 0.201 sec ( 6.0%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.006 sec ( 0.2%)
+SOSCF solution .... 0.056 sec ( 1.7%)
+Grid generation .... 0.427 sec ( 12.7%)
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+The BP86 functional is recognized
+Active option DFTDOPT ... 4
+
+molecular C6(AA) [au] = 146.474731
+
+
+ DFT-D V3
+ parameters
+ s6 scaling factor : 1.0000
+ a1 scaling factor : 0.3946
+ s8 scaling factor : 3.2822
+ a2 scaling factor : 4.8516
+ ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
+
+ Edisp/kcal,au: -0.956079683769 -0.001523609796
+ E6 /kcal : -0.391226977
+ E8 /kcal : -0.564852706
+ % E8 : 59.080086737
+
+------------------------- ----------------
+Dispersion correction -0.001523610
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.416772619048
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.000
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 38
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+RI-J gradient ... done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.065871364 -0.000000000 0.000000001
+ 2 O : 0.054294073 0.000000000 -0.000000000
+ 3 H : 0.005788646 -0.009631516 -0.000000000
+ 4 H : 0.005788645 0.009631516 -0.000000000
+
+Norm of the cartesian gradient ... 0.086829903
+RMS gradient ... 0.025065634
+MAX gradient ... 0.065871364
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 1.131 sec
+
+One electron gradient .... 0.004 sec ( 0.4%)
+Prescreening matrices .... 0.018 sec ( 1.6%)
+RI-J Coulomb gradient .... 0.365 sec ( 32.3%)
+XC gradient .... 0.535 sec ( 47.2%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.416772619 Eh
+Current gradient norm .... 0.086829903 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 .... 0.997259826
+Lowest eigenvalues of augmented Hessian:
+ -0.003876243 0.087143688 0.314085830 0.337678425 0.338413756
+Length of the computed step .... 0.074181907
+The final length of the internal step .... 0.074181907
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0280381253
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0169022660 RMS(Int)= 0.0280381019
+ Iter 1: RMS(Cart)= 0.0000045755 RMS(Int)= 0.0000061288
+ Iter 2: RMS(Cart)= 0.0000000705 RMS(Int)= 0.0000000948
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ RMS gradient 0.02138234 0.00010000 NO
+ MAX gradient 0.05429407 0.00030000 NO
+ RMS step 0.02803813 0.00200000 NO
+ MAX step 0.05777247 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0306 Max(Angles) 0.05
+ 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(O 1,C 0) 1.2500 0.054294 -0.0306 1.2194
+ 2. B(H 2,C 0) 1.1075 -0.011235 0.0174 1.1249
+ 3. B(H 3,C 0) 1.1075 -0.011235 0.0174 1.1249
+ 4. A(O 1,C 0,H 3) 122.02 0.000138 -0.02 121.99
+ 5. A(H 2,C 0,H 3) 115.97 -0.000276 0.05 116.02
+ 6. A(O 1,C 0,H 2) 122.02 0.000138 -0.02 121.99
+ 7. I(O 1,H 3,H 2,C 0) 0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 2 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.012050 0.000000 -0.000000
+ O 1.231478 -0.000000 0.000000
+ H -0.583912 0.954068 0.000000
+ H -0.583912 -0.954068 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.022771274858776 0.000000000403490 -0.000000003592182
+ 1 O 8.0000 0 15.999 2.327156476563562 -0.000000001367860 0.000000001148053
+ 2 H 1.0000 0 1.008 -1.103433963301874 1.802926581249236 0.000000001222065
+ 3 H 1.0000 0 1.008 -1.103433960878089 -1.802926580284866 0.000000001222065
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.219428 0.000 0.000
+ H 1 2 0 1.124907 121.991 0.000
+ H 1 2 3 1.124907 121.991 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.304385 0.000 0.000
+ H 1 2 0 2.125766 121.991 0.000
+ H 1 2 3 2.125766 121.991 180.000
+
+ One Electron integrals ... done
+ Pre-screening matrix ... done
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.897e-02
+Time for diagonalization ... 0.002 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.027 sec
+Total time needed ... 0.029 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-194
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 9692 ( 0.0 sec)
+# of grid points (after weights+screening) ... 9540 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 9540
+Total number of batches ... 151
+Average number of points per batch ... 63
+Average number of grid points per atom ... 2385
+Average number of shells per batch ... 15.26 (84.76%)
+Average number of basis functions per batch ... 32.49 (85.51%)
+Average number of large shells per batch ... 14.18 (92.97%)
+Average number of large basis fcns per batch ... 30.11 (92.65%)
+Maximum spatial batch extension ... 17.73, 18.37, 21.21 au
+Average spatial batch extension ... 4.00, 4.08, 4.67 au
+
+Time for grid setup = 0.047 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -114.4171166852 0.000000000000 0.00402291 0.00036820 0.0137982 0.7000
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 1 -114.41733836 -0.0002216747 0.002001 0.002001 0.013370 0.001055
+ *** Restarting incremental Fock matrix formation ***
+ 2 -114.41779947 -0.0004611149 0.002319 0.007994 0.010337 0.000712
+ 3 -114.41763854 0.0001609311 0.007674 0.007220 0.008304 0.000469
+ 4 -114.41782869 -0.0001901426 0.000618 0.000986 0.002809 0.000182
+ 5 -114.41782696 0.0000017241 0.000797 0.000666 0.001589 0.000108
+ 6 -114.41783258 -0.0000056159 0.000036 0.000034 0.000064 0.000006
+ 7 -114.41783259 -0.0000000072 0.000018 0.000010 0.000020 0.000002
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 8 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 34924 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34300 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.4 sec
+
+Total number of grid points ... 34300
+Total number of batches ... 538
+Average number of points per batch ... 63
+Average number of grid points per atom ... 8575
+Average number of shells per batch ... 14.33 (79.63%)
+Average number of basis functions per batch ... 30.48 (80.22%)
+Average number of large shells per batch ... 13.01 (90.78%)
+Average number of large basis fcns per batch ... 27.51 (90.26%)
+Maximum spatial batch extension ... 17.19, 16.81, 19.91 au
+Average spatial batch extension ... 2.71, 2.69, 2.95 au
+
+Final grid set up in 0.4 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... 0.000108012
+Integrated number of electrons ... 16.000001178
+Previous integrated no of electrons ... 16.000523184
+Total Energy : -114.41772458 Eh -3113.46457 eV
+ Last Energy change ... -2.2411e-09 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 5.5524e-07 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001524388
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.419248963280
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.000
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 38
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+RI-J gradient ... done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.019933767 0.000000001 -0.000000001
+ 2 O : 0.014113656 -0.000000000 0.000000000
+ 3 H : 0.002910055 -0.001649229 0.000000000
+ 4 H : 0.002910056 0.001649227 0.000000000
+
+Norm of the cartesian gradient ... 0.024878246
+RMS gradient ... 0.007181731
+MAX gradient ... 0.019933767
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 0.875 sec
+
+One electron gradient .... 0.004 sec ( 0.4%)
+Prescreening matrices .... 0.012 sec ( 1.4%)
+RI-J Coulomb gradient .... 0.129 sec ( 14.8%)
+XC gradient .... 0.533 sec ( 60.8%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.419248963 Eh
+Current gradient norm .... 0.024878246 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 .... 0.999565593
+Lowest eigenvalues of augmented Hessian:
+ -0.000399497 0.087143688 0.298150457 0.330481393 0.337678425
+Length of the computed step .... 0.029485244
+The final length of the internal step .... 0.029485244
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0111443745
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0048816226 RMS(Int)= 0.0111418906
+ Iter 1: RMS(Cart)= 0.0000235543 RMS(Int)= 0.0000283745
+ Iter 2: RMS(Cart)= 0.0000001422 RMS(Int)= 0.0000001746
+ Iter 3: RMS(Cart)= 0.0000000004 RMS(Int)= 0.0000000005
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00247634 0.00000500 NO
+ RMS gradient 0.00565870 0.00010000 NO
+ MAX gradient 0.01411366 0.00030000 NO
+ RMS step 0.01114437 0.00200000 NO
+ MAX step 0.02097262 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0111 Max(Angles) 0.56
+ 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(O 1,C 0) 1.2194 0.014114 -0.0111 1.2083
+ 2. B(H 2,C 0) 1.1249 -0.002940 0.0064 1.1313
+ 3. B(H 3,C 0) 1.1249 -0.002940 0.0064 1.1313
+ 4. A(O 1,C 0,H 3) 121.99 -0.001130 0.28 122.27
+ 5. A(H 2,C 0,H 3) 116.02 0.002259 -0.56 115.46
+ 6. A(O 1,C 0,H 2) 121.99 -0.001130 0.28 122.27
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 3 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.018830 -0.000000 -0.000000
+ O 1.227160 -0.000000 0.000000
+ H -0.585143 0.956543 0.000000
+ H -0.585143 -0.956543 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.035583637061001 -0.000000001019654 -0.000000000347962
+ 1 O 8.0000 0 15.999 2.318996218766889 -0.000000001034639 0.000000000065226
+ 2 H 1.0000 0 1.008 -1.105760015639163 1.807603596684312 0.000000000141368
+ 3 H 1.0000 0 1.008 -1.105760012946353 -1.807603594630019 0.000000000141368
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.208330 0.000 0.000
+ H 1 2 0 1.131264 122.269 0.000
+ H 1 2 3 1.131264 122.269 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.283413 0.000 0.000
+ H 1 2 0 2.137778 122.269 0.000
+ H 1 2 3 2.137778 122.269 180.000
+
+ One Electron integrals ... done
+ Pre-screening matrix ... done
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.874e-02
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.003 sec
+Total time needed ... 0.006 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-194
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 9692 ( 0.0 sec)
+# of grid points (after weights+screening) ... 9539 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 9539
+Total number of batches ... 151
+Average number of points per batch ... 63
+Average number of grid points per atom ... 2385
+Average number of shells per batch ... 15.24 (84.65%)
+Average number of basis functions per batch ... 32.39 (85.25%)
+Average number of large shells per batch ... 14.18 (93.09%)
+Average number of large basis fcns per batch ... 30.14 (93.05%)
+Maximum spatial batch extension ... 17.71, 18.37, 21.21 au
+Average spatial batch extension ... 3.98, 4.05, 4.65 au
+
+Time for grid setup = 0.048 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.41792243 -114.4179224330 0.003058 0.003058 0.005300 0.000478
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.41800906 -0.0000866284 0.001677 0.006023 0.007692 0.000563
+ 2 -114.41790962 0.0000994451 0.006112 0.005622 0.006483 0.000367
+ 3 -114.41802889 -0.0001192707 0.000360 0.000767 0.001650 0.000114
+ 4 -114.41802832 0.0000005657 0.000464 0.000432 0.000926 0.000064
+ 5 -114.41803024 -0.0000019183 0.000013 0.000014 0.000027 0.000002
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 6 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 34924 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34298 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.4 sec
+
+Total number of grid points ... 34298
+Total number of batches ... 537
+Average number of points per batch ... 63
+Average number of grid points per atom ... 8574
+Average number of shells per batch ... 14.34 (79.68%)
+Average number of basis functions per batch ... 30.48 (80.22%)
+Average number of large shells per batch ... 13.06 (91.03%)
+Average number of large basis fcns per batch ... 27.67 (90.76%)
+Maximum spatial batch extension ... 17.17, 16.81, 19.91 au
+Average spatial batch extension ... 2.73, 2.71, 2.95 au
+
+Final grid set up in 0.4 sec
+Final integration ... done ( 0.1 sec)
+Change in XC energy ... 0.000107703
+Integrated number of electrons ... 16.000000375
+Previous integrated no of electrons ... 16.000516666
+Total Energy : -114.41792254 Eh -3113.46996 eV
+ Last Energy change ... -8.0394e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 7.7178e-06 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001524652
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.419447189568
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.000
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 38
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+RI-J gradient ... done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000518706 -0.000000001 0.000000001
+ 2 O : -0.002137393 0.000000000 -0.000000000
+ 3 H : 0.001328049 0.000448426 -0.000000001
+ 4 H : 0.001328050 -0.000448425 0.000000000
+
+Norm of the cartesian gradient ... 0.002960930
+RMS gradient ... 0.000854747
+MAX gradient ... 0.002137393
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 0.878 sec
+
+One electron gradient .... 0.004 sec ( 0.5%)
+Prescreening matrices .... 0.012 sec ( 1.4%)
+RI-J Coulomb gradient .... 0.129 sec ( 14.7%)
+XC gradient .... 0.534 sec ( 60.8%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.419447190 Eh
+Current gradient norm .... 0.002960930 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 .... 0.999966948
+Lowest eigenvalues of augmented Hessian:
+ -0.000022014 0.087143688 0.242068871 0.337678425 0.340820496
+Length of the computed step .... 0.008130593
+The final length of the internal step .... 0.008130593
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0030730754
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0022787117 RMS(Int)= 0.0030725932
+ Iter 1: RMS(Cart)= 0.0000047669 RMS(Int)= 0.0000060746
+ Iter 2: RMS(Cart)= 0.0000000098 RMS(Int)= 0.0000000154
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00019823 0.00000500 NO
+ RMS gradient 0.00122129 0.00010000 NO
+ MAX gradient 0.00213739 0.00030000 NO
+ RMS step 0.00307308 0.00200000 NO
+ MAX step 0.00631693 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0008 Max(Angles) 0.36
+ 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(O 1,C 0) 1.2083 -0.002137 0.0006 1.2090
+ 2. B(H 2,C 0) 1.1313 -0.000330 0.0008 1.1321
+ 3. B(H 3,C 0) 1.1313 -0.000330 0.0008 1.1321
+ 4. A(O 1,C 0,H 3) 122.27 -0.000971 0.18 122.45
+ 5. A(H 2,C 0,H 3) 115.46 0.001942 -0.36 115.10
+ 6. A(O 1,C 0,H 2) 122.27 -0.000971 0.18 122.45
+ 7. I(O 1,H 3,H 2,C 0) -0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 4 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.020398 -0.000000 -0.000000
+ O 1.229371 0.000000 0.000000
+ H -0.587032 0.955320 0.000000
+ H -0.587032 -0.955320 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.038546058114853 -0.000000000035760 -0.000000004868099
+ 1 O 8.0000 0 15.999 2.323174016294730 0.000000000292997 0.000000001571103
+ 2 H 1.0000 0 1.008 -1.109330123355912 1.805293445594366 0.000000001648498
+ 3 H 1.0000 0 1.008 -1.109330123811296 -1.805293445851602 0.000000001648498
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.208973 0.000 0.000
+ H 1 2 0 1.132081 122.450 0.000
+ H 1 2 3 1.132081 122.450 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.284628 0.000 0.000
+ H 1 2 0 2.139323 122.450 0.000
+ H 1 2 3 2.139323 122.450 180.000
+
+ One Electron integrals ... done
+ Pre-screening matrix ... done
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.881e-02
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.003 sec
+Total time needed ... 0.006 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-194
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 9692 ( 0.0 sec)
+# of grid points (after weights+screening) ... 9539 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 9539
+Total number of batches ... 151
+Average number of points per batch ... 63
+Average number of grid points per atom ... 2385
+Average number of shells per batch ... 15.24 (84.69%)
+Average number of basis functions per batch ... 32.43 (85.34%)
+Average number of large shells per batch ... 14.14 (92.79%)
+Average number of large basis fcns per batch ... 29.96 (92.39%)
+Maximum spatial batch extension ... 17.71, 18.37, 21.21 au
+Average spatial batch extension ... 3.97, 4.08, 4.67 au
+
+Time for grid setup = 0.048 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.41804489 -114.4180448877 0.000310 0.000310 0.000554 0.000047
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.41804571 -0.0000008261 0.000201 0.000726 0.000801 0.000054
+ 2 -114.41804451 0.0000012042 0.000678 0.000609 0.000677 0.000038
+ 3 -114.41804592 -0.0000014089 0.000026 0.000047 0.000127 0.000008
+ 4 -114.41804592 0.0000000028 0.000033 0.000028 0.000068 0.000005
+ ***Gradient check signals convergence***
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 34924 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34298 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.4 sec
+
+Total number of grid points ... 34298
+Total number of batches ... 538
+Average number of points per batch ... 63
+Average number of grid points per atom ... 8574
+Average number of shells per batch ... 14.33 (79.63%)
+Average number of basis functions per batch ... 30.48 (80.21%)
+Average number of large shells per batch ... 13.02 (90.84%)
+Average number of large basis fcns per batch ... 27.53 (90.33%)
+Maximum spatial batch extension ... 17.17, 16.81, 19.91 au
+Average spatial batch extension ... 2.72, 2.70, 2.95 au
+
+Final grid set up in 0.4 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... 0.000106558
+Integrated number of electrons ... 16.000000429
+Previous integrated no of electrons ... 16.000507104
+Total Energy : -114.41793937 Eh -3113.47042 eV
+ Last Energy change ... -1.0018e-08 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.1112e-06 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 1 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001524595
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.419463962665
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.000
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 38
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+RI-J gradient ... done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000607151 -0.000000001 -0.000000001
+ 2 O : -0.000647190 -0.000000000 0.000000001
+ 3 H : 0.000627170 0.000497907 0.000000000
+ 4 H : 0.000627171 -0.000497906 -0.000000000
+
+Norm of the cartesian gradient ... 0.001438748
+RMS gradient ... 0.000415331
+MAX gradient ... 0.000647190
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 0.876 sec
+
+One electron gradient .... 0.004 sec ( 0.4%)
+Prescreening matrices .... 0.012 sec ( 1.4%)
+RI-J Coulomb gradient .... 0.129 sec ( 14.8%)
+XC gradient .... 0.532 sec ( 60.8%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.419463963 Eh
+Current gradient norm .... 0.001438748 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 .... 0.999943945
+Lowest eigenvalues of augmented Hessian:
+ -0.000014850 0.087143688 0.124992591 0.326066255 0.337678425
+Length of the computed step .... 0.010588635
+The final length of the internal step .... 0.010588635
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0040021279
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0030177851 RMS(Int)= 0.0040019303
+ Iter 1: RMS(Cart)= 0.0000077270 RMS(Int)= 0.0000106662
+ Iter 2: RMS(Cart)= 0.0000000272 RMS(Int)= 0.0000000372
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00001677 0.00000500 NO
+ RMS gradient 0.00058163 0.00010000 NO
+ MAX gradient 0.00113584 0.00030000 NO
+ RMS step 0.00400213 0.00200000 NO
+ MAX step 0.00862717 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0002 Max(Angles) 0.49
+ 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(O 1,C 0) 1.2090 -0.000647 0.0002 1.2092
+ 2. B(H 2,C 0) 1.1321 0.000084 0.0002 1.1323
+ 3. B(H 3,C 0) 1.1321 0.000084 0.0002 1.1323
+ 4. A(O 1,C 0,H 3) 122.45 -0.000568 0.25 122.70
+ 5. A(H 2,C 0,H 3) 115.10 0.001136 -0.49 114.61
+ 6. A(O 1,C 0,H 2) 122.45 -0.000568 0.25 122.70
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 5 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.022470 0.000000 0.000000
+ O 1.231625 0.000000 -0.000000
+ H -0.589196 0.952880 -0.000000
+ H -0.589196 -0.952880 -0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.042462905676289 0.000000001063988 0.000000004483507
+ 1 O 8.0000 0 15.999 2.327434389266278 0.000000004164959 -0.000000001563734
+ 2 H 1.0000 0 1.008 -1.113418729592965 1.800681745906760 -0.000000001459886
+ 3 H 1.0000 0 1.008 -1.113418738107228 -1.800681751135708 -0.000000001459886
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.209155 0.000 0.000
+ H 1 2 0 1.132305 122.697 0.000
+ H 1 2 3 1.132305 122.697 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.284971 0.000 0.000
+ H 1 2 0 2.139747 122.697 0.000
+ H 1 2 3 2.139747 122.697 180.000
+
+ One Electron integrals ... done
+ Pre-screening matrix ... done
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.887e-02
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.003 sec
+Total time needed ... 0.006 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-194
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 9692 ( 0.0 sec)
+# of grid points (after weights+screening) ... 9539 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 9539
+Total number of batches ... 151
+Average number of points per batch ... 63
+Average number of grid points per atom ... 2385
+Average number of shells per batch ... 15.20 (84.47%)
+Average number of basis functions per batch ... 32.34 (85.09%)
+Average number of large shells per batch ... 14.17 (93.21%)
+Average number of large basis fcns per batch ... 30.08 (93.02%)
+Maximum spatial batch extension ... 17.71, 18.37, 21.21 au
+Average spatial batch extension ... 3.99, 4.10, 4.72 au
+
+Time for grid setup = 0.047 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.41805064 -114.4180506429 0.000298 0.000298 0.000564 0.000050
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.41805173 -0.0000010856 0.000222 0.000801 0.000942 0.000063
+ 2 -114.41805014 0.0000015903 0.000779 0.000693 0.000781 0.000044
+ 3 -114.41805200 -0.0000018638 0.000008 0.000014 0.000036 0.000002
+ 4 -114.41805200 0.0000000002 0.000008 0.000007 0.000016 0.000001
+ ***Gradient check signals convergence***
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 34924 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34296 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.4 sec
+
+Total number of grid points ... 34296
+Total number of batches ... 537
+Average number of points per batch ... 63
+Average number of grid points per atom ... 8574
+Average number of shells per batch ... 14.33 (79.63%)
+Average number of basis functions per batch ... 30.48 (80.20%)
+Average number of large shells per batch ... 13.04 (91.00%)
+Average number of large basis fcns per batch ... 27.59 (90.53%)
+Maximum spatial batch extension ... 17.17, 16.81, 19.91 au
+Average spatial batch extension ... 2.72, 2.70, 2.94 au
+
+Final grid set up in 0.4 sec
+Final integration ... done ( 0.1 sec)
+Change in XC energy ... 0.000104744
+Integrated number of electrons ... 16.000000423
+Previous integrated no of electrons ... 16.000492454
+Total Energy : -114.41794726 Eh -3113.47063 eV
+ Last Energy change ... -7.9595e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 2.9561e-06 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 1 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001524545
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.419471803139
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.000
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 38
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+RI-J gradient ... done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000043252 0.000000002 0.000000002
+ 2 O : 0.000111180 0.000000002 -0.000000001
+ 3 H : -0.000033962 0.000119628 -0.000000001
+ 4 H : -0.000033967 -0.000119632 -0.000000000
+
+Norm of the cartesian gradient ... 0.000212513
+RMS gradient ... 0.000061347
+MAX gradient ... 0.000119632
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 0.889 sec
+
+One electron gradient .... 0.004 sec ( 0.4%)
+Prescreening matrices .... 0.012 sec ( 1.4%)
+RI-J Coulomb gradient .... 0.127 sec ( 14.3%)
+XC gradient .... 0.542 sec ( 61.0%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.419471803 Eh
+Current gradient norm .... 0.000212513 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 .... 0.999999784
+Lowest eigenvalues of augmented Hessian:
+ -0.000000116 0.087143688 0.121286465 0.318852835 0.337678425
+Length of the computed step .... 0.000656780
+The final length of the internal step .... 0.000656780
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0002482395
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0002039518 RMS(Int)= 0.0002482439
+ Iter 1: RMS(Cart)= 0.0000000209 RMS(Int)= 0.0000000336
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00000784 0.00000500 NO
+ RMS gradient 0.00007987 0.00010000 YES
+ MAX gradient 0.00011902 0.00030000 YES
+ RMS step 0.00024824 0.00200000 YES
+ MAX step 0.00038057 0.00400000 YES
+ ....................................................
+ Max(Bonds) 0.0002 Max(Angles) 0.02
+ Max(Dihed) 0.00 Max(Improp) 0.00
+ -----------------------------------------------------------------
+
+ Everything but the energy has converged. However, the energy
+ appears to be close enough to convergence to make sure that the
+ final evaluation at the new geometry represents the equilibrium energy.
+ 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(O 1,C 0) 1.2092 0.000111 -0.0000 1.2091
+ 2. B(H 2,C 0) 1.1323 0.000119 -0.0002 1.1321
+ 3. B(H 3,C 0) 1.1323 0.000119 -0.0002 1.1321
+ 4. A(O 1,C 0,H 3) 122.70 -0.000026 0.01 122.71
+ 5. A(H 2,C 0,H 3) 114.61 0.000051 -0.02 114.58
+ 6. A(O 1,C 0,H 2) 122.70 -0.000026 0.01 122.71
+ 7. I(O 1,H 3,H 2,C 0) 0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+ *******************************************************
+ *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
+ *** (AFTER 5 CYCLES) ***
+ *******************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.022527 0.000000 -0.000000
+ O 1.231633 -0.000000 0.000000
+ H -0.589228 0.952621 0.000000
+ H -0.589228 -0.952621 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.042570705950897 0.000000001146338 -0.000000008022178
+ 1 O 8.0000 0 15.999 2.327449757947789 -0.000000005218569 0.000000002637472
+ 2 H 1.0000 0 1.008 -1.113480323011200 1.800192008108052 0.000000002692353
+ 3 H 1.0000 0 1.008 -1.113480313645111 -1.800192004035822 0.000000002692353
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.209106 0.000 0.000
+ H 1 2 0 1.132136 122.708 0.000
+ H 1 2 3 1.132136 122.708 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.284879 0.000 0.000
+ H 1 2 0 2.139426 122.708 0.000
+ H 1 2 3 2.139426 122.708 180.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 2 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1}
+ Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+-------------------------------
+AUXILIARY BASIS SET INFORMATION
+-------------------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+ Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+ Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 34
+ # of primitive gaussian functions ... 62
+ # of contracted shells ... 18
+ # of contracted basis functions ... 38
+ Highest angular momentum ... 2
+ Maximum contraction depth ... 5
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 64
+ # of primitive gaussian functions ... 172
+ # of contracted shells ... 40
+ # of contracted aux-basis functions ... 120
+ Highest angular momentum ... 4
+ Maximum contraction depth ... 7
+Ratio of auxiliary to basis functions ... 3.16
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 171 of 171 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.026 sec)
+ Shell pair data done in ( 0.026 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.155 sec ( 0.003 min)
+ One electron matrix time ... 0.009 sec ( 0.000 min) = 5.5%
+ Schwartz matrix evaluation time ... 0.081 sec ( 0.001 min) = 52.2%
+ Two index repulsion integral time ... 0.002 sec ( 0.000 min) = 1.6%
+ Cholesky decomposition of V ... 0.004 sec ( 0.000 min) = 2.4%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... P86
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 120
+
+
+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 .... 38
+ Nuclear Repulsion ENuc .... 31.0145199921 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.887e-02
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.003 sec
+Total time needed ... 0.006 sec
+
+---------------------
+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)
+MOs were renormalized
+MOs were reorthogonalized (Schmidt)
+ ------------------
+ INITIAL GUESS DONE ( 0.0 sec)
+ ------------------
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-194
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 9692 ( 0.0 sec)
+# of grid points (after weights+screening) ... 9539 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 9539
+Total number of batches ... 151
+Average number of points per batch ... 63
+Average number of grid points per atom ... 2385
+Average number of shells per batch ... 15.22 (84.54%)
+Average number of basis functions per batch ... 32.35 (85.13%)
+Average number of large shells per batch ... 14.16 (93.04%)
+Average number of large basis fcns per batch ... 30.04 (92.86%)
+Maximum spatial batch extension ... 17.71, 18.37, 21.21 au
+Average spatial batch extension ... 4.03, 4.09, 4.67 au
+
+Time for grid setup = 0.059 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.41805193 -114.4180519348 0.000040 0.000040 0.000059 0.000005
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.41805194 -0.0000000096 0.000008 0.000023 0.000034 0.000002
+ 2 -114.41805194 0.0000000008 0.000017 0.000019 0.000021 0.000001
+ 3 -114.41805194 -0.0000000005 0.000006 0.000008 0.000016 0.000001
+ 4 -114.41805194 -0.0000000001 0.000005 0.000005 0.000010 0.000001
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 5.010
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-434
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 34924 ( 0.0 sec)
+# of grid points (after weights+screening) ... 34296 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.3 sec
+Reduced shell lists constructed in 0.4 sec
+
+Total number of grid points ... 34296
+Total number of batches ... 538
+Average number of points per batch ... 63
+Average number of grid points per atom ... 8574
+Average number of shells per batch ... 14.34 (79.64%)
+Average number of basis functions per batch ... 30.50 (80.25%)
+Average number of large shells per batch ... 13.01 (90.75%)
+Average number of large basis fcns per batch ... 27.51 (90.20%)
+Maximum spatial batch extension ... 17.17, 16.81, 19.91 au
+Average spatial batch extension ... 2.72, 2.69, 2.94 au
+
+Final grid set up in 0.4 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... 0.000104622
+Integrated number of electrons ... 16.000000414
+Previous integrated no of electrons ... 16.000491507
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -114.41794732 Eh -3113.47063 eV
+
+Components:
+Nuclear Repulsion : 31.01451999 Eh 843.94799 eV
+Electronic Energy : -145.43246732 Eh -3957.41863 eV
+
+One Electron Energy: -216.81985458 Eh -5899.96819 eV
+Two Electron Energy: 71.38738726 Eh 1942.54956 eV
+
+Virial components:
+Potential Energy : -227.79439806 Eh -6198.60070 eV
+Kinetic Energy : 113.37645074 Eh 3085.13007 eV
+Virial Ratio : 2.00918618
+
+
+DFT components:
+N(Alpha) : 8.000000207186 electrons
+N(Beta) : 8.000000207186 electrons
+N(Total) : 16.000000414372 electrons
+E(X) : -14.103512275417 Eh
+E(C) : -0.570325452282 Eh
+E(XC) : -14.673837727699 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -2.6401e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 4.6678e-07 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 3.5675e-08 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 1.7259e-07 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 1.8335e-07 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -18.798043 -511.5208
+ 1 2.0000 -10.012714 -272.4598
+ 2 2.0000 -0.962957 -26.2034
+ 3 2.0000 -0.564338 -15.3564
+ 4 2.0000 -0.437876 -11.9152
+ 5 2.0000 -0.395380 -10.7588
+ 6 2.0000 -0.366216 -9.9652
+ 7 2.0000 -0.223736 -6.0882
+ 8 0.0000 -0.088776 -2.4157
+ 9 0.0000 0.045947 1.2503
+ 10 0.0000 0.111204 3.0260
+ 11 0.0000 0.169503 4.6124
+ 12 0.0000 0.409998 11.1566
+ 13 0.0000 0.418242 11.3809
+ 14 0.0000 0.499545 13.5933
+ 15 0.0000 0.537608 14.6291
+ 16 0.0000 0.566539 15.4163
+ 17 0.0000 0.595099 16.1935
+ 18 0.0000 0.827676 22.5222
+ 19 0.0000 0.918152 24.9842
+ 20 0.0000 1.035358 28.1735
+ 21 0.0000 1.102030 29.9878
+ 22 0.0000 1.225905 33.3586
+ 23 0.0000 1.364957 37.1424
+ 24 0.0000 1.478883 40.2424
+ 25 0.0000 1.539248 41.8851
+ 26 0.0000 1.711457 46.5711
+ 27 0.0000 1.764366 48.0108
+ 28 0.0000 1.826874 49.7118
+ 29 0.0000 1.981087 53.9081
+ 30 0.0000 2.390133 65.0388
+ 31 0.0000 2.466805 67.1252
+ 32 0.0000 2.489130 67.7327
+ 33 0.0000 2.589646 70.4679
+ 34 0.0000 2.778571 75.6088
+ 35 0.0000 3.016520 82.0837
+ 36 0.0000 3.287826 89.4663
+ 37 0.0000 3.447828 93.8202
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.121587
+ 1 O : -0.181662
+ 2 H : 0.030037
+ 3 H : 0.030037
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.196871 s : 3.196871
+ pz : 0.745762 p : 2.610108
+ px : 0.880768
+ py : 0.983578
+ dz2 : 0.003279 d : 0.071434
+ dxz : 0.012983
+ dyz : 0.000000
+ dx2y2 : 0.015616
+ dxy : 0.039555
+ 1 O s : 3.798384 s : 3.798384
+ pz : 1.230895 p : 4.365318
+ px : 1.326768
+ py : 1.807655
+ dz2 : 0.001867 d : 0.017959
+ dxz : 0.005801
+ dyz : 0.000000
+ dx2y2 : 0.005866
+ dxy : 0.004426
+ 2 H s : 0.951386 s : 0.951386
+ pz : 0.002279 p : 0.018577
+ px : 0.005161
+ py : 0.011136
+ 3 H s : 0.951386 s : 0.951386
+ pz : 0.002279 p : 0.018577
+ px : 0.005161
+ py : 0.011136
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : 0.117335
+ 1 O : -0.101677
+ 2 H : -0.007829
+ 3 H : -0.007829
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 2.940913 s : 2.940913
+ pz : 0.737272 p : 2.768346
+ px : 0.982815
+ py : 1.048260
+ dz2 : 0.009514 d : 0.173405
+ dxz : 0.022584
+ dyz : 0.000000
+ dx2y2 : 0.040495
+ dxy : 0.100811
+ 1 O s : 3.569675 s : 3.569675
+ pz : 1.218381 p : 4.501202
+ px : 1.479088
+ py : 1.803733
+ dz2 : 0.004246 d : 0.030800
+ dxz : 0.006931
+ dyz : 0.000000
+ dx2y2 : 0.012662
+ dxy : 0.006960
+ 2 H s : 0.944454 s : 0.944454
+ pz : 0.007416 p : 0.063375
+ px : 0.018545
+ py : 0.037414
+ 3 H s : 0.944454 s : 0.944454
+ pz : 0.007416 p : 0.063375
+ px : 0.018545
+ py : 0.037414
+
+
+ *****************************
+ * 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 5.8784 6.0000 0.1216 3.9440 3.9440 -0.0000
+ 1 O 8.1817 8.0000 -0.1817 2.2539 2.2539 0.0000
+ 2 H 0.9700 1.0000 0.0300 0.9526 0.9526 -0.0000
+ 3 H 0.9700 1.0000 0.0300 0.9526 0.9526 -0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.1500 B( 0-C , 2-H ) : 0.8970 B( 0-C , 3-H ) : 0.8970
+
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 1 sec
+
+Total time .... 1.775 sec
+Sum of individual times .... 1.735 sec ( 97.8%)
+
+Fock matrix formation .... 1.260 sec ( 71.0%)
+ Coulomb formation .... 0.757 sec ( 60.1% of F)
+ Split-RI-J .... 0.703 sec ( 55.8% of F)
+ XC integration .... 0.489 sec ( 38.8% of F)
+ Basis function eval. .... 0.112 sec ( 23.0% of XC)
+ Density eval. .... 0.062 sec ( 12.8% of XC)
+ XC-Functional eval. .... 0.085 sec ( 17.3% of XC)
+ XC-Potential eval. .... 0.081 sec ( 16.5% of XC)
+Diagonalization .... 0.001 sec ( 0.0%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.018 sec ( 1.0%)
+Initial guess .... 0.001 sec ( 0.0%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.000 sec ( 0.0%)
+SOSCF solution .... 0.011 sec ( 0.6%)
+Grid generation .... 0.445 sec ( 25.1%)
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+The BP86 functional is recognized
+Active option DFTDOPT ... 4
+
+molecular C6(AA) [au] = 146.551076
+
+
+ DFT-D V3
+ parameters
+ s6 scaling factor : 1.0000
+ a1 scaling factor : 0.3946
+ s8 scaling factor : 3.2822
+ a2 scaling factor : 4.8516
+ ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
+
+ Edisp/kcal,au: -0.956666985884 -0.001524545721
+ E6 /kcal : -0.391478678
+ E8 /kcal : -0.565188308
+ % E8 : 59.078897473
+
+------------------------- ----------------
+Dispersion correction -0.001524546
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.419471868631
+------------------------- --------------------
+
+ *** OPTIMIZATION RUN DONE ***
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 1.48415 -0.00000 -0.00000
+Nuclear contribution : -2.27069 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.78654 0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.78654
+Magnitude (Debye) : 1.99923
+
+
+Timings for individual modules:
+
+Sum of individual times ... 20.825 sec (= 0.347 min)
+GTO integral calculation ... 1.064 sec (= 0.018 min) 5.1 %
+SCF iterations ... 14.025 sec (= 0.234 min) 67.3 %
+SCF Gradient evaluation ... 5.245 sec (= 0.087 min) 25.2 %
+Geometry relaxation ... 0.492 sec (= 0.008 min) 2.4 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 21 seconds 615 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2985006.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.17 GB
+
+average CPU usage: 9.4 %
+
diff --git a/parser/output_files/orca3.2985007.out b/parser/output_files/orca3.2985007.out
new file mode 100644
index 0000000000000000000000000000000000000000..0c8fe3060fccd16a3739d3d165fae5b4997ee8d5
--- /dev/null
+++ b/parser/output_files/orca3.2985007.out
@@ -0,0 +1,2931 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-TZV
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+The def2-TZV basis will be loaded
+Cite in your paper:
+ F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
+
+Your calculation utilizes the atom-pairwise dispersion correction
+with the Becke-Johnson damping scheme (D3BJ)
+Cite in your paper:
+S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465
+S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104
+
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+WARNING: Geometry Optimization
+ ===> : Switching off AutoStart
+ For restart on a previous wavefunction, please use MOREAD
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! B3LYP def2-TZVP TIGHTSCF Opt D3BJ
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> *xyz 0 1
+| 6> C 0.000000 0.000000 0.000000
+| 7> O 1.250000 0.000000 0.000000
+| 8> H -0.587148 0.939049 0.000000
+| 9> H -0.587148 -0.939049 -0.000000
+| 10> *
+| 11>
+| 12> ****END OF INPUT****
+================================================================================
+
+ *****************************
+ * Geometry Optimization Run *
+ *****************************
+
+Geometry optimization settings:
+Update method Update .... BFGS
+Choice of coordinates CoordSys .... Redundant Internals
+Initial Hessian InHess .... Almoef's Model
+
+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
+
+------------------------------------------------------------------------------
+ ORCA OPTIMIZATION COORDINATE SETUP
+------------------------------------------------------------------------------
+
+The optimization will be done in new redundant internal coordinates
+Making redundant internal coordinates ... (new redundants) done
+Evaluating the initial hessian ... (Almloef) done
+Evaluating the coordinates ... done
+Calculating the B-matrix .... done
+Calculating the G-matrix .... done
+Diagonalizing the G-matrix .... done
+The first mode is .... 1
+The number of degrees of freedom .... 6
+
+ -----------------------------------------------------------------
+ Redundant Internal Coordinates
+
+
+ -----------------------------------------------------------------
+ Definition Initial Value Approx d2E/dq
+ -----------------------------------------------------------------
+ 1. B(O 1,C 0) 1.2500 0.935915
+ 2. B(H 2,C 0) 1.1075 0.337678
+ 3. B(H 3,C 0) 1.1075 0.337678
+ 4. A(O 1,C 0,H 3) 122.0160 0.372156
+ 5. A(H 2,C 0,H 3) 115.9680 0.285050
+ 6. A(O 1,C 0,H 2) 122.0160 0.372156
+ 7. I(O 1,H 3,H 2,C 0) 0.0000 0.087144
+ -----------------------------------------------------------------
+
+Number of atoms .... 4
+Number of degrees of freedom .... 7
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 1 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.000000 0.000000 0.000000
+ O 1.250000 0.000000 0.000000
+ H -0.587148 0.939049 0.000000
+ H -0.587148 -0.939049 -0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.362157667401565 0.000000000000000 0.000000000000000
+ 2 H 1.0000 0 1.008 -1.109548920079595 1.774545436332617 0.000000000000000
+ 3 H 1.0000 0 1.008 -1.109548920079595 -1.774545436332617 -0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.250000 0.000 0.000
+ H 1 2 0 1.107500 122.016 0.000
+ H 1 2 3 1.107500 122.016 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.362158 0.000 0.000
+ H 1 2 0 2.092871 122.016 0.000
+ H 1 2 3 2.092871 122.016 180.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 52
+ # of primitive gaussian functions ... 108
+ # of contracted shell ... 30
+ # of contracted basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 6
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.000 sec)
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... LYP
+ LDA part of GGA corr. LDAOpt .... VWN-5
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.200000
+ Scaling of DF-GGA-X ScalDFX .... 0.720000
+ Scaling of DF-GGA-C ScalDFC .... 0.810000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 4.800000
+
+
+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 .... 74
+ Nuclear Repulsion ENuc .... 30.4395927705 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.702e-03
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.003 sec
+Total time needed ... 0.007 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4880 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4880
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.35 (84.50%)
+Average number of basis functions per batch ... 64.15 (86.69%)
+Average number of large shells per batch ... 23.24 (91.67%)
+Average number of large basis fcns per batch ... 59.01 (91.99%)
+Maximum spatial batch extension ... 19.73, 25.60, 23.60 au
+Average spatial batch extension ... 5.36, 4.68, 6.00 au
+
+Time for grid setup = 0.026 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 15.997841676
+ EX = -13.862350184
+ EC = -0.534724637
+ EX+EC = -14.397074821
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -114.4041153576 0.000000000000 0.05909463 0.00271629 0.3156062 0.7000
+ 1 -114.4499417818 -0.045826424155 0.03308571 0.00169897 0.1032089 0.7000
+ ***Turning on DIIS***
+ 2 -114.4605320515 -0.010590269724 0.03883605 0.00192615 0.0352787 0.0000
+ 3 -114.4886069137 -0.028074862201 0.02624561 0.00141909 0.0465786 0.0000
+ 4 -114.4899909245 -0.001384010839 0.00729408 0.00041522 0.0354313 0.0000
+ 5 -114.4911681304 -0.001177205845 0.00209665 0.00010227 0.0096522 0.0000
+ 6 -114.4912439378 -0.000075807410 0.00074236 0.00003092 0.0033603 0.0000
+ *** Initiating the SOSCF procedure ***
+ *** Shutting down DIIS ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 7 -114.49125208 -0.0000081393 0.000231 0.000231 0.000402 0.000016
+ *** Restarting incremental Fock matrix formation ***
+ 8 -114.49125280 -0.0000007235 0.000057 0.000170 0.000109 0.000006
+ 9 -114.49125272 0.0000000764 0.000164 0.000150 0.000096 0.000004
+ 10 -114.49125282 -0.0000000984 0.000007 0.000012 0.000018 0.000001
+ 11 -114.49125282 -0.0000000001 0.000007 0.000005 0.000008 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 12 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18901 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18901
+Total number of batches ... 298
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4725
+Average number of shells per batch ... 23.21 (77.37%)
+Average number of basis functions per batch ... 58.88 (79.56%)
+Average number of large shells per batch ... 20.88 (89.94%)
+Average number of large basis fcns per batch ... 52.88 (89.82%)
+Maximum spatial batch extension ... 17.94, 16.88, 20.64 au
+Average spatial batch extension ... 3.35, 3.16, 3.78 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000120483
+Integrated number of electrons ... 16.000028933
+Previous integrated no of electrons ... 15.998831568
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -114.49137331 Eh -3115.46866 eV
+
+Components:
+Nuclear Repulsion : 30.43959277 Eh 828.30343 eV
+Electronic Energy : -144.93096608 Eh -3943.77208 eV
+
+One Electron Energy: -215.90820821 Eh -5875.16103 eV
+Two Electron Energy: 70.97724213 Eh 1931.38895 eV
+
+Virial components:
+Potential Energy : -228.35292563 Eh -6213.79901 eV
+Kinetic Energy : 113.86155232 Eh 3098.33035 eV
+Virial Ratio : 2.00553146
+
+
+DFT components:
+N(Alpha) : 8.000014466538 electrons
+N(Beta) : 8.000014466538 electrons
+N(Total) : 16.000028933076 electrons
+E(X) : -11.175220079373 Eh
+E(C) : -0.636906394759 Eh
+E(XC) : -11.812126474132 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -5.9303e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 4.2921e-07 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 2.4995e-08 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 3.0454e-07 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 2.6062e-07 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -19.149462 -521.0834
+ 1 2.0000 -10.280645 -279.7506
+ 2 2.0000 -1.042208 -28.3599
+ 3 2.0000 -0.646654 -17.5964
+ 4 2.0000 -0.495064 -13.4714
+ 5 2.0000 -0.451660 -12.2903
+ 6 2.0000 -0.393306 -10.7024
+ 7 2.0000 -0.278820 -7.5871
+ 8 0.0000 -0.068449 -1.8626
+ 9 0.0000 0.051882 1.4118
+ 10 0.0000 0.106422 2.8959
+ 11 0.0000 0.108027 2.9396
+ 12 0.0000 0.204799 5.5729
+ 13 0.0000 0.207981 5.6594
+ 14 0.0000 0.261309 7.1106
+ 15 0.0000 0.395606 10.7650
+ 16 0.0000 0.409333 11.1385
+ 17 0.0000 0.432776 11.7764
+ 18 0.0000 0.448260 12.1978
+ 19 0.0000 0.500877 13.6296
+ 20 0.0000 0.581694 15.8287
+ 21 0.0000 0.593624 16.1533
+ 22 0.0000 0.710067 19.3219
+ 23 0.0000 0.780280 21.2325
+ 24 0.0000 0.824195 22.4275
+ 25 0.0000 0.947198 25.7746
+ 26 0.0000 1.022539 27.8247
+ 27 0.0000 1.302453 35.4415
+ 28 0.0000 1.356355 36.9083
+ 29 0.0000 1.439956 39.1832
+ 30 0.0000 1.495559 40.6962
+ 31 0.0000 1.505375 40.9633
+ 32 0.0000 1.552661 42.2501
+ 33 0.0000 1.641650 44.6716
+ 34 0.0000 1.762372 47.9566
+ 35 0.0000 1.883836 51.2618
+ 36 0.0000 1.945070 52.9281
+ 37 0.0000 1.972401 53.6718
+ 38 0.0000 2.027864 55.1810
+ 39 0.0000 2.119585 57.6768
+ 40 0.0000 2.294202 62.4284
+ 41 0.0000 2.397314 65.2342
+ 42 0.0000 2.485735 67.6403
+ 43 0.0000 2.546798 69.3019
+ 44 0.0000 2.560362 69.6710
+ 45 0.0000 2.872671 78.1694
+ 46 0.0000 2.877380 78.2975
+ 47 0.0000 2.925904 79.6179
+ 48 0.0000 2.940550 80.0164
+ 49 0.0000 2.953743 80.3754
+ 50 0.0000 3.050964 83.0209
+ 51 0.0000 3.142066 85.5000
+ 52 0.0000 3.149984 85.7154
+ 53 0.0000 3.220501 87.6343
+ 54 0.0000 3.496280 95.1386
+ 55 0.0000 3.618502 98.4644
+ 56 0.0000 3.677891 100.0805
+ 57 0.0000 3.970934 108.0546
+ 58 0.0000 4.099622 111.5564
+ 59 0.0000 4.330507 117.8391
+ 60 0.0000 5.147704 140.0761
+ 61 0.0000 5.155826 140.2971
+ 62 0.0000 5.423264 147.5745
+ 63 0.0000 5.543955 150.8587
+ 64 0.0000 5.926201 161.2601
+ 65 0.0000 6.107417 166.1913
+ 66 0.0000 6.145724 167.2337
+ 67 0.0000 6.277288 170.8137
+ 68 0.0000 6.333345 172.3391
+ 69 0.0000 6.732064 183.1888
+ 70 0.0000 6.762574 184.0190
+ 71 0.0000 6.948422 189.0762
+ 72 0.0000 22.296757 606.7256
+ 73 0.0000 43.430006 1181.7906
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.082160
+ 1 O : -0.279679
+ 2 H : 0.098760
+ 3 H : 0.098760
+Sum of atomic charges: 0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.284570 s : 3.284570
+ pz : 0.707359 p : 2.506518
+ px : 0.787856
+ py : 1.011303
+ dz2 : 0.006320 d : 0.115189
+ dxz : 0.022300
+ dyz : 0.000000
+ dx2y2 : 0.013164
+ dxy : 0.073404
+ f0 : 0.001622 f : 0.011564
+ f+1 : 0.001004
+ f-1 : 0.000374
+ f+2 : 0.001838
+ f-2 : 0.000000
+ f+3 : 0.002999
+ f-3 : 0.003727
+ 1 O s : 3.851589 s : 3.851589
+ pz : 1.250428 p : 4.397811
+ px : 1.325456
+ py : 1.821926
+ dz2 : 0.002540 d : 0.028673
+ dxz : 0.010795
+ dyz : 0.000000
+ dx2y2 : 0.008050
+ dxy : 0.007288
+ f0 : 0.000120 f : 0.001606
+ f+1 : 0.000115
+ f-1 : 0.000018
+ f+2 : 0.000432
+ f-2 : 0.000000
+ f+3 : 0.000427
+ f-3 : 0.000494
+ 2 H s : 0.881844 s : 0.881844
+ pz : 0.002553 p : 0.019397
+ px : 0.005683
+ py : 0.011161
+ 3 H s : 0.881844 s : 0.881844
+ pz : 0.002553 p : 0.019397
+ px : 0.005683
+ py : 0.011161
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : -0.233812
+ 1 O : 0.051794
+ 2 H : 0.091009
+ 3 H : 0.091009
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 2.943812 s : 2.943812
+ pz : 0.706655 p : 2.756811
+ px : 0.984585
+ py : 1.065570
+ dz2 : 0.030348 d : 0.462773
+ dxz : 0.054989
+ dyz : -0.000000
+ dx2y2 : 0.104565
+ dxy : 0.272871
+ f0 : 0.005466 f : 0.070417
+ f+1 : 0.009372
+ f-1 : 0.002644
+ f+2 : 0.010247
+ f-2 : -0.000000
+ f+3 : 0.013957
+ f-3 : 0.028730
+ 1 O s : 3.463201 s : 3.463201
+ pz : 1.194849 p : 4.414014
+ px : 1.507218
+ py : 1.711947
+ dz2 : 0.007886 d : 0.065738
+ dxz : 0.011682
+ dyz : 0.000000
+ dx2y2 : 0.023981
+ dxy : 0.022189
+ f0 : 0.000272 f : 0.005253
+ f+1 : 0.000797
+ f-1 : 0.000136
+ f+2 : 0.000590
+ f-2 : -0.000000
+ f+3 : 0.001601
+ f-3 : 0.001857
+ 2 H s : 0.850174 s : 0.850174
+ pz : 0.007625 p : 0.058817
+ px : 0.016542
+ py : 0.034650
+ 3 H s : 0.850174 s : 0.850174
+ pz : 0.007625 p : 0.058817
+ px : 0.016542
+ py : 0.034650
+
+
+ *****************************
+ * 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 5.9178 6.0000 0.0822 3.9014 3.9014 0.0000
+ 1 O 8.2797 8.0000 -0.2797 2.0914 2.0914 -0.0000
+ 2 H 0.9012 1.0000 0.0988 0.9318 0.9318 0.0000
+ 3 H 0.9012 1.0000 0.0988 0.9318 0.9318 0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.0573 B( 0-C , 2-H ) : 0.9220 B( 0-C , 3-H ) : 0.9220
+
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 6 sec
+
+Total time .... 6.854 sec
+Sum of individual times .... 6.984 sec (101.9%)
+
+Fock matrix formation .... 6.576 sec ( 95.9%)
+ Coulomb formation .... 5.665 sec ( 86.2% of F)
+ XC integration .... 0.865 sec ( 13.2% of F)
+ Basis function eval. .... 0.176 sec ( 20.4% of XC)
+ Density eval. .... 0.127 sec ( 14.7% of XC)
+ XC-Functional eval. .... 0.080 sec ( 9.2% of XC)
+ XC-Potential eval. .... 0.277 sec ( 32.0% of XC)
+Diagonalization .... 0.017 sec ( 0.2%)
+Density matrix formation .... 0.001 sec ( 0.0%)
+Population analysis .... 0.005 sec ( 0.1%)
+Initial guess .... 0.187 sec ( 2.7%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.006 sec ( 0.1%)
+SOSCF solution .... 0.010 sec ( 0.1%)
+Grid generation .... 0.183 sec ( 2.7%)
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+The B3LYP functional is recognized
+Active option DFTDOPT ... 4
+
+molecular C6(AA) [au] = 146.474731
+
+
+ DFT-D V3
+ parameters
+ s6 scaling factor : 1.0000
+ a1 scaling factor : 0.3981
+ s8 scaling factor : 1.9889
+ a2 scaling factor : 4.4211
+ ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
+
+ Edisp/kcal,au: -1.149354602216 -0.001831612951
+ E6 /kcal : -0.574815706
+ E8 /kcal : -0.574538896
+ % E8 : 49.987958012
+
+------------------------- ----------------
+Dispersion correction -0.001831613
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.493204919618
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.064781679 0.000000000 0.000000000
+ 2 O : 0.071927665 0.000000000 -0.000000001
+ 3 H : -0.003572992 0.001404288 -0.000000000
+ 4 H : -0.003572993 -0.001404288 0.000000000
+
+Norm of the cartesian gradient ... 0.096952213
+RMS gradient ... 0.027987693
+MAX gradient ... 0.071927665
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.633 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.090 sec ( 3.4%)
+Two electron gradient .... 1.754 sec ( 66.6%)
+XC gradient .... 0.575 sec ( 21.8%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.493204920 Eh
+Current gradient norm .... 0.096952213 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 .... 0.996940581
+Lowest eigenvalues of augmented Hessian:
+ -0.005598112 0.087143688 0.314132649 0.337678425 0.337733477
+Length of the computed step .... 0.078403013
+The final length of the internal step .... 0.078403013
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0296335536
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0216241701 RMS(Int)= 0.0296343949
+ Iter 1: RMS(Cart)= 0.0000200288 RMS(Int)= 0.0000243800
+ Iter 2: RMS(Cart)= 0.0000000929 RMS(Int)= 0.0000001230
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ RMS gradient 0.02727602 0.00010000 NO
+ MAX gradient 0.07192766 0.00030000 NO
+ RMS step 0.02963355 0.00200000 NO
+ MAX step 0.07639580 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0404 Max(Angles) 0.57
+ 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(O 1,C 0) 1.2500 0.071928 -0.0404 1.2096
+ 2. B(H 2,C 0) 1.1075 0.003085 -0.0048 1.1027
+ 3. B(H 3,C 0) 1.1075 0.003085 -0.0048 1.1027
+ 4. A(O 1,C 0,H 3) 122.02 0.001594 -0.29 121.73
+ 5. A(H 2,C 0,H 3) 115.97 -0.003188 0.57 116.54
+ 6. A(O 1,C 0,H 2) 122.02 0.001594 -0.29 121.73
+ 7. I(O 1,H 3,H 2,C 0) 0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 2 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.006511 0.000000 -0.000000
+ O 1.216084 -0.000000 0.000000
+ H -0.573446 0.937920 0.000000
+ H -0.573446 -0.937920 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.012304517337834 0.000000000029365 -0.000000000894403
+ 1 O 8.0000 0 15.999 2.298066388151282 -0.000000000929604 0.000000000285849
+ 2 H 1.0000 0 1.008 -1.083655540023526 1.772412595250990 0.000000000304277
+ 3 H 1.0000 0 1.008 -1.083655538223216 -1.772412594350750 0.000000000304277
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.209573 0.000 0.000
+ H 1 2 0 1.102744 121.730 0.000
+ H 1 2 3 1.102744 121.730 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.285762 0.000 0.000
+ H 1 2 0 2.083885 121.730 0.000
+ H 1 2 3 2.083885 121.730 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.480e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.010 sec
+Total time needed ... 0.014 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.35 (84.50%)
+Average number of basis functions per batch ... 64.15 (86.69%)
+Average number of large shells per batch ... 23.23 (91.62%)
+Average number of large basis fcns per batch ... 59.20 (92.28%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.27, 4.66, 5.96 au
+
+Time for grid setup = 0.026 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -114.4937081894 0.000000000000 0.00312538 0.00014981 0.0177757 0.7000
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 1 -114.49401185 -0.0003036614 0.001678 0.001678 0.007583 0.000418
+ *** Restarting incremental Fock matrix formation ***
+ 2 -114.49466425 -0.0006524006 0.002305 0.004584 0.006761 0.000330
+ 3 -114.49463369 0.0000305613 0.003643 0.004097 0.003048 0.000143
+ 4 -114.49470692 -0.0000732296 0.001101 0.001675 0.001738 0.000084
+ 5 -114.49470453 0.0000023869 0.000942 0.000671 0.001011 0.000054
+ 6 -114.49471484 -0.0000103041 0.000019 0.000022 0.000024 0.000002
+ 7 -114.49471484 -0.0000000042 0.000007 0.000003 0.000006 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 8 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 298
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.22 (77.41%)
+Average number of basis functions per batch ... 58.86 (79.54%)
+Average number of large shells per batch ... 20.93 (90.11%)
+Average number of large basis fcns per batch ... 53.01 (90.05%)
+Maximum spatial batch extension ... 17.47, 16.88, 20.64 au
+Average spatial batch extension ... 3.31, 3.13, 3.78 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000113402
+Integrated number of electrons ... 16.000025987
+Previous integrated no of electrons ... 15.998866324
+Total Energy : -114.49482824 Eh -3115.56267 eV
+ Last Energy change ... -3.4036e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 4.9540e-07 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 4 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001834676
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.496662920110
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.018809488 0.000000000 -0.000000000
+ 2 O : 0.015744609 0.000000001 -0.000000000
+ 3 H : 0.001532440 -0.001689071 0.000000000
+ 4 H : 0.001532439 0.001689071 0.000000000
+
+Norm of the cartesian gradient ... 0.024740498
+RMS gradient ... 0.007141967
+MAX gradient ... 0.018809488
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.455 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.088 sec ( 3.6%)
+Two electron gradient .... 1.576 sec ( 64.2%)
+XC gradient .... 0.576 sec ( 23.5%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.496662920 Eh
+Current gradient norm .... 0.024740498 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 .... 0.999679639
+Lowest eigenvalues of augmented Hessian:
+ -0.000390172 0.087143688 0.315457459 0.337678425 0.343580233
+Length of the computed step .... 0.025318574
+The final length of the internal step .... 0.025318574
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0095695213
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0053248701 RMS(Int)= 0.0095694050
+ Iter 1: RMS(Cart)= 0.0000031124 RMS(Int)= 0.0000040401
+ Iter 2: RMS(Cart)= 0.0000000128 RMS(Int)= 0.0000000160
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00345800 0.00000500 NO
+ RMS gradient 0.00607630 0.00010000 NO
+ MAX gradient 0.01574461 0.00030000 NO
+ RMS step 0.00956952 0.00200000 NO
+ MAX step 0.02231173 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0118 Max(Angles) 0.13
+ 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(O 1,C 0) 1.2096 0.015745 -0.0118 1.1978
+ 2. B(H 2,C 0) 1.1027 -0.002243 0.0044 1.1071
+ 3. B(H 3,C 0) 1.1027 -0.002243 0.0044 1.1071
+ 4. A(O 1,C 0,H 3) 121.73 -0.000288 0.06 121.79
+ 5. A(H 2,C 0,H 3) 116.54 0.000577 -0.13 116.41
+ 6. A(O 1,C 0,H 2) 121.73 -0.000288 0.06 121.79
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 3 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.011126 0.000000 -0.000000
+ O 1.208893 -0.000000 0.000000
+ H -0.572158 0.940993 0.000000
+ H -0.572158 -0.940993 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.021025913737876 0.000000000280382 -0.000000000522707
+ 1 O 8.0000 0 15.999 2.284476051373777 -0.000000003890826 0.000000000162371
+ 2 H 1.0000 0 1.008 -1.081221072589363 1.778219222623866 0.000000000180168
+ 3 H 1.0000 0 1.008 -1.081221065279917 -1.778219219013421 0.000000000180168
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.197766 0.000 0.000
+ H 1 2 0 1.107108 121.793 0.000
+ H 1 2 3 1.107108 121.793 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.263450 0.000 0.000
+ H 1 2 0 2.092131 121.793 0.000
+ H 1 2 3 2.092131 121.793 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.423e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.011 sec
+Total time needed ... 0.014 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.43 (84.75%)
+Average number of basis functions per batch ... 64.45 (87.09%)
+Average number of large shells per batch ... 23.29 (91.59%)
+Average number of large basis fcns per batch ... 59.26 (91.95%)
+Maximum spatial batch extension ... 19.63, 25.60, 23.60 au
+Average spatial batch extension ... 5.33, 4.70, 5.95 au
+
+Time for grid setup = 0.025 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.49477324 -114.4947732361 0.002654 0.002654 0.003354 0.000168
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.49486854 -0.0000953066 0.001190 0.003105 0.003384 0.000173
+ 2 -114.49484567 0.0000228685 0.003091 0.002885 0.002026 0.000088
+ 3 -114.49488496 -0.0000392870 0.000252 0.000378 0.000536 0.000028
+ 4 -114.49488494 0.0000000199 0.000257 0.000212 0.000295 0.000016
+ 5 -114.49488573 -0.0000007914 0.000004 0.000004 0.000007 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 6 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.23 (77.43%)
+Average number of basis functions per batch ... 58.90 (79.59%)
+Average number of large shells per batch ... 20.97 (90.28%)
+Average number of large basis fcns per batch ... 53.14 (90.22%)
+Maximum spatial batch extension ... 17.47, 16.88, 20.64 au
+Average spatial batch extension ... 3.32, 3.15, 3.77 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000108716
+Integrated number of electrons ... 16.000023519
+Previous integrated no of electrons ... 15.998915546
+Total Energy : -114.49499445 Eh -3115.56719 eV
+ Last Energy change ... -2.2744e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.4287e-06 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001835136
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.496829584909
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : 0.000464021 -0.000000000 -0.000000000
+ 2 O : -0.002599031 0.000000001 -0.000000000
+ 3 H : 0.001067505 0.000002214 0.000000000
+ 4 H : 0.001067505 -0.000002214 0.000000000
+
+Norm of the cartesian gradient ... 0.003041286
+RMS gradient ... 0.000877944
+MAX gradient ... 0.002599031
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.457 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.091 sec ( 3.7%)
+Two electron gradient .... 1.577 sec ( 64.2%)
+XC gradient .... 0.576 sec ( 23.4%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.496829585 Eh
+Current gradient norm .... 0.003041286 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 .... 0.999985524
+Lowest eigenvalues of augmented Hessian:
+ -0.000014756 0.087143688 0.299616837 0.333859782 0.337678425
+Length of the computed step .... 0.005380684
+The final length of the internal step .... 0.005380684
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0020337073
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0015985941 RMS(Int)= 0.0020334699
+ Iter 1: RMS(Cart)= 0.0000016795 RMS(Int)= 0.0000020759
+ Iter 2: RMS(Cart)= 0.0000000018 RMS(Int)= 0.0000000030
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00016666 0.00000500 NO
+ RMS gradient 0.00118272 0.00010000 NO
+ MAX gradient 0.00259903 0.00030000 NO
+ RMS step 0.00203371 0.00200000 NO
+ MAX step 0.00356187 0.00400000 YES
+ ....................................................
+ Max(Bonds) 0.0013 Max(Angles) 0.20
+ 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(O 1,C 0) 1.1978 -0.002599 0.0013 1.1991
+ 2. B(H 2,C 0) 1.1071 -0.000561 0.0007 1.1078
+ 3. B(H 3,C 0) 1.1071 -0.000561 0.0007 1.1078
+ 4. A(O 1,C 0,H 3) 121.79 -0.000634 0.10 121.90
+ 5. A(H 2,C 0,H 3) 116.41 0.001267 -0.20 116.21
+ 6. A(O 1,C 0,H 2) 121.79 -0.000634 0.10 121.90
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 4 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.011828 0.000000 -0.000000
+ O 1.210907 -0.000000 0.000000
+ H -0.573515 0.940569 0.000000
+ H -0.573515 -0.940569 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.022350913189159 0.000000000726481 -0.000000000397003
+ 1 O 8.0000 0 15.999 2.288281726564075 -0.000000005157133 0.000000000120907
+ 2 H 1.0000 0 1.008 -1.083786410961975 1.777418655900932 0.000000000138048
+ 3 H 1.0000 0 1.008 -1.083786401548885 -1.777418651470279 0.000000000138048
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.199079 0.000 0.000
+ H 1 2 0 1.107834 121.895 0.000
+ H 1 2 3 1.107834 121.895 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.265931 0.000 0.000
+ H 1 2 0 2.093503 121.895 0.000
+ H 1 2 3 2.093503 121.895 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.429e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.005 sec
+Total time needed ... 0.009 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.40 (84.67%)
+Average number of basis functions per batch ... 64.35 (86.96%)
+Average number of large shells per batch ... 23.29 (91.68%)
+Average number of large basis fcns per batch ... 59.26 (92.09%)
+Maximum spatial batch extension ... 19.63, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.71, 5.96 au
+
+Time for grid setup = 0.028 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.49489393 -114.4948939327 0.000294 0.000294 0.000337 0.000021
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.49489511 -0.0000011821 0.000103 0.000136 0.000231 0.000013
+ 2 -114.49489515 -0.0000000353 0.000096 0.000131 0.000088 0.000004
+ 3 -114.49489522 -0.0000000719 0.000051 0.000072 0.000090 0.000005
+ 4 -114.49489521 0.0000000083 0.000046 0.000032 0.000054 0.000003
+ ***Gradient check signals convergence***
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.22 (77.42%)
+Average number of basis functions per batch ... 58.90 (79.60%)
+Average number of large shells per batch ... 20.95 (90.22%)
+Average number of large basis fcns per batch ... 53.07 (90.09%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.33, 3.14, 3.76 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000108953
+Integrated number of electrons ... 16.000023599
+Previous integrated no of electrons ... 15.998926622
+Total Energy : -114.49500419 Eh -3115.56746 eV
+ Last Energy change ... -2.1446e-08 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.3527e-06 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001834985
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.496839173289
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000900134 -0.000000000 0.000000000
+ 2 O : -0.000094155 -0.000000001 -0.000000000
+ 3 H : 0.000497144 0.000208005 0.000000000
+ 4 H : 0.000497144 -0.000208004 0.000000000
+
+Norm of the cartesian gradient ... 0.001183191
+RMS gradient ... 0.000341558
+MAX gradient ... 0.000900134
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.462 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.088 sec ( 3.6%)
+Two electron gradient .... 1.585 sec ( 64.4%)
+XC gradient .... 0.575 sec ( 23.3%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.496839173 Eh
+Current gradient norm .... 0.001183191 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 .... 0.999986988
+Lowest eigenvalues of augmented Hessian:
+ -0.000004687 0.087143688 0.178882108 0.335117922 0.337678425
+Length of the computed step .... 0.005101454
+The final length of the internal step .... 0.005101454
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0019281684
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0013660700 RMS(Int)= 0.0019279982
+ Iter 1: RMS(Cart)= 0.0000018487 RMS(Int)= 0.0000024141
+ Iter 2: RMS(Cart)= 0.0000000026 RMS(Int)= 0.0000000040
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00000959 0.00000500 NO
+ RMS gradient 0.00034859 0.00010000 NO
+ MAX gradient 0.00074248 0.00030000 NO
+ RMS step 0.00192817 0.00200000 YES
+ MAX step 0.00407981 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0004 Max(Angles) 0.23
+ 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(O 1,C 0) 1.1991 -0.000094 0.0001 1.1992
+ 2. B(H 2,C 0) 1.1078 -0.000086 0.0004 1.1082
+ 3. B(H 3,C 0) 1.1078 -0.000086 0.0004 1.1082
+ 4. A(O 1,C 0,H 3) 121.90 -0.000371 0.12 122.01
+ 5. A(H 2,C 0,H 3) 116.21 0.000742 -0.23 115.98
+ 6. A(O 1,C 0,H 2) 121.90 -0.000371 0.12 122.01
+ 7. I(O 1,H 3,H 2,C 0) -0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 5 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.012857 0.000000 -0.000000
+ O 1.212052 -0.000000 0.000000
+ H -0.574603 0.939692 0.000000
+ H -0.574603 -0.939692 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.024295817976984 0.000000000699978 -0.000000000768198
+ 1 O 8.0000 0 15.999 2.290446964192836 -0.000000002715724 0.000000000242350
+ 2 H 1.0000 0 1.008 -1.085841479852935 1.775760802525330 0.000000000262924
+ 3 H 1.0000 0 1.008 -1.085841475074511 -1.775760800509583 0.000000000262924
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.199196 0.000 0.000
+ H 1 2 0 1.108210 122.012 0.000
+ H 1 2 3 1.108210 122.012 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.266151 0.000 0.000
+ H 1 2 0 2.094214 122.012 0.000
+ H 1 2 3 2.094214 122.012 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.429e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.004 sec
+Total time needed ... 0.008 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.43 (84.75%)
+Average number of basis functions per batch ... 64.45 (87.09%)
+Average number of large shells per batch ... 23.29 (91.59%)
+Average number of large basis fcns per batch ... 59.26 (91.95%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.72, 5.95 au
+
+Time for grid setup = 0.026 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.49489642 -114.4948964206 0.000189 0.000189 0.000196 0.000011
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.49489676 -0.0000003367 0.000100 0.000279 0.000200 0.000009
+ 2 -114.49489658 0.0000001755 0.000260 0.000227 0.000153 0.000007
+ 3 -114.49489684 -0.0000002545 0.000006 0.000008 0.000012 0.000001
+ 4 -114.49489684 -0.0000000000 0.000005 0.000003 0.000005 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.23 (77.43%)
+Average number of basis functions per batch ... 58.89 (79.58%)
+Average number of large shells per batch ... 20.93 (90.12%)
+Average number of large basis fcns per batch ... 53.08 (90.13%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.33, 3.15, 3.78 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000109809
+Integrated number of electrons ... 16.000023269
+Previous integrated no of electrons ... 15.998939644
+Total Energy : -114.49500665 Eh -3115.56752 eV
+ Last Energy change ... -2.4578e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 2.3369e-07 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001834921
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.496841567151
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000562941 -0.000000000 -0.000000000
+ 2 O : 0.000382556 0.000000001 -0.000000000
+ 3 H : 0.000090193 0.000160200 0.000000000
+ 4 H : 0.000090192 -0.000160201 0.000000000
+
+Norm of the cartesian gradient ... 0.000728595
+RMS gradient ... 0.000210327
+MAX gradient ... 0.000562941
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.464 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.090 sec ( 3.7%)
+Two electron gradient .... 1.578 sec ( 64.1%)
+XC gradient .... 0.581 sec ( 23.6%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.496841567 Eh
+Current gradient norm .... 0.000728595 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 .... 0.999997576
+Lowest eigenvalues of augmented Hessian:
+ -0.000000756 0.087143688 0.126308397 0.334140075 0.337678425
+Length of the computed step .... 0.002202026
+The final length of the internal step .... 0.002202026
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0008322875
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0005747427 RMS(Int)= 0.0008322914
+ Iter 1: RMS(Cart)= 0.0000003066 RMS(Int)= 0.0000004378
+ Iter 2: RMS(Cart)= 0.0000000002 RMS(Int)= 0.0000000003
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00000239 0.00000500 YES
+ RMS gradient 0.00018440 0.00010000 NO
+ MAX gradient 0.00038256 0.00030000 NO
+ RMS step 0.00083229 0.00200000 YES
+ MAX step 0.00176819 0.00400000 YES
+ ....................................................
+ Max(Bonds) 0.0002 Max(Angles) 0.10
+ 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(O 1,C 0) 1.1992 0.000383 -0.0002 1.1990
+ 2. B(H 2,C 0) 1.1082 0.000088 -0.0000 1.1082
+ 3. B(H 3,C 0) 1.1082 0.000088 -0.0000 1.1082
+ 4. A(O 1,C 0,H 3) 122.01 -0.000113 0.05 122.06
+ 5. A(H 2,C 0,H 3) 115.98 0.000225 -0.10 115.87
+ 6. A(O 1,C 0,H 2) 122.01 -0.000113 0.05 122.06
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 6 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.013319 0.000000 0.000000
+ O 1.212305 -0.000000 -0.000000
+ H -0.574960 0.939155 -0.000000
+ H -0.574960 -0.939155 -0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.025168973194355 0.000000001274164 0.000000000768784
+ 1 O 8.0000 0 15.999 2.290925027462352 -0.000000006084259 -0.000000000263285
+ 2 H 1.0000 0 1.008 -1.086517092117287 1.774745520861065 -0.000000000252749
+ 3 H 1.0000 0 1.008 -1.086517081297047 -1.774745516050970 -0.000000000252749
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.198986 0.000 0.000
+ H 1 2 0 1.108190 122.063 0.000
+ H 1 2 3 1.108190 122.063 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.265756 0.000 0.000
+ H 1 2 0 2.094175 122.063 0.000
+ H 1 2 3 2.094175 122.063 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.428e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.007 sec
+Total time needed ... 0.010 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.44 (84.79%)
+Average number of basis functions per batch ... 64.46 (87.11%)
+Average number of large shells per batch ... 23.29 (91.55%)
+Average number of large basis fcns per batch ... 59.26 (91.93%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.72, 5.95 au
+
+Time for grid setup = 0.026 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.49489629 -114.4948962865 0.000076 0.000076 0.000077 0.000005
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.49489638 -0.0000000909 0.000042 0.000120 0.000097 0.000005
+ 2 -114.49489634 0.0000000364 0.000119 0.000107 0.000074 0.000003
+ 3 -114.49489640 -0.0000000562 0.000006 0.000009 0.000012 0.000001
+ 4 -114.49489640 -0.0000000000 0.000006 0.000005 0.000006 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.23 (77.45%)
+Average number of basis functions per batch ... 58.89 (79.58%)
+Average number of large shells per batch ... 20.92 (90.05%)
+Average number of large basis fcns per batch ... 53.04 (90.06%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.33, 3.16, 3.80 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000110388
+Integrated number of electrons ... 16.000023032
+Previous integrated no of electrons ... 15.998944935
+Total Energy : -114.49500679 Eh -3115.56753 eV
+ Last Energy change ... -3.8668e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.2236e-07 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001834920
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.496841705833
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000105502 -0.000000000 0.000000000
+ 2 O : 0.000130019 -0.000000001 -0.000000000
+ 3 H : -0.000012259 0.000037356 -0.000000000
+ 4 H : -0.000012258 -0.000037354 0.000000000
+
+Norm of the cartesian gradient ... 0.000176429
+RMS gradient ... 0.000050931
+MAX gradient ... 0.000130019
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.457 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.089 sec ( 3.6%)
+Two electron gradient .... 1.575 sec ( 64.1%)
+XC gradient .... 0.579 sec ( 23.6%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.496841706 Eh
+Current gradient norm .... 0.000176429 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 .... 0.999999967
+Lowest eigenvalues of augmented Hessian:
+ -0.000000027 0.087143688 0.125590571 0.326766235 0.337678425
+Length of the computed step .... 0.000255703
+The final length of the internal step .... 0.000255703
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0000966466
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0000691327 RMS(Int)= 0.0000966471
+ Iter 1: RMS(Cart)= 0.0000000025 RMS(Int)= 0.0000000041
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00000014 0.00000500 YES
+ RMS gradient 0.00005356 0.00010000 YES
+ MAX gradient 0.00013002 0.00030000 YES
+ RMS step 0.00009665 0.00200000 YES
+ MAX step 0.00014747 0.00400000 YES
+ ....................................................
+ Max(Bonds) 0.0001 Max(Angles) 0.01
+ Max(Dihed) 0.00 Max(Improp) 0.00
+ -----------------------------------------------------------------
+
+ ***********************HURRAY********************
+ *** THE OPTIMIZATION HAS CONVERGED ***
+ *************************************************
+
+
+ ---------------------------------------------------------------------------
+ Redundant Internal Coordinates
+
+ --- Optimized Parameters ---
+ (Angstroem and degrees)
+
+ Definition OldVal dE/dq Step FinalVal
+ ----------------------------------------------------------------------------
+ 1. B(O 1,C 0) 1.1990 0.000130 -0.0001 1.1989
+ 2. B(H 2,C 0) 1.1082 0.000038 -0.0000 1.1081
+ 3. B(H 3,C 0) 1.1082 0.000038 -0.0000 1.1081
+ 4. A(O 1,C 0,H 3) 122.06 -0.000007 0.00 122.07
+ 5. A(H 2,C 0,H 3) 115.87 0.000013 -0.01 115.87
+ 6. A(O 1,C 0,H 2) 122.06 -0.000007 0.00 122.07
+ 7. I(O 1,H 3,H 2,C 0) 0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+ *******************************************************
+ *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
+ *** (AFTER 6 CYCLES) ***
+ *******************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.013359 0.000000 -0.000000
+ O 1.212275 -0.000000 0.000000
+ H -0.574965 0.939073 0.000000
+ H -0.574965 -0.939073 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.025244959176678 0.000000001036150 -0.000000000893159
+ 1 O 8.0000 0 15.999 2.290867236574536 -0.000000002299084 0.000000000283767
+ 2 H 1.0000 0 1.008 -1.086526186137024 1.774590481342539 0.000000000304696
+ 3 H 1.0000 0 1.008 -1.086526182371816 -1.774590480079605 0.000000000304696
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.198916 0.000 0.000
+ H 1 2 0 1.108144 122.067 0.000
+ H 1 2 3 1.108144 122.067 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.265622 0.000 0.000
+ H 1 2 0 2.094088 122.067 0.000
+ H 1 2 3 2.094088 122.067 180.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 52
+ # of primitive gaussian functions ... 108
+ # of contracted shell ... 30
+ # of contracted basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 6
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.000 sec)
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... LYP
+ LDA part of GGA corr. LDAOpt .... VWN-5
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.200000
+ Scaling of DF-GGA-X ScalDFX .... 0.720000
+ Scaling of DF-GGA-C ScalDFC .... 0.810000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 4.800000
+
+
+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 .... 74
+ Nuclear Repulsion ENuc .... 31.3921260087 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.428e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.004 sec
+Total time needed ... 0.007 sec
+
+---------------------
+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)
+MOs were renormalized
+MOs were reorthogonalized (Schmidt)
+ ------------------
+ INITIAL GUESS DONE ( 0.0 sec)
+ ------------------
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.44 (84.79%)
+Average number of basis functions per batch ... 64.46 (87.11%)
+Average number of large shells per batch ... 23.29 (91.55%)
+Average number of large basis fcns per batch ... 59.26 (91.93%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.72, 5.95 au
+
+Time for grid setup = 0.058 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.49489627 -114.4948962721 0.000017 0.000017 0.000023 0.000001
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.49489628 -0.0000000038 0.000007 0.000016 0.000019 0.000001
+ 2 -114.49489628 0.0000000002 0.000010 0.000012 0.000009 0.000000
+ 3 -114.49489628 -0.0000000005 0.000003 0.000005 0.000005 0.000000
+ 4 -114.49489628 -0.0000000000 0.000003 0.000002 0.000003 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.22 (77.40%)
+Average number of basis functions per batch ... 58.89 (79.58%)
+Average number of large shells per batch ... 20.92 (90.09%)
+Average number of large basis fcns per batch ... 53.00 (90.00%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.32, 3.14, 3.77 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000110487
+Integrated number of electrons ... 16.000022992
+Previous integrated no of electrons ... 15.998945284
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -114.49500676 Eh -3115.56753 eV
+
+Components:
+Nuclear Repulsion : 31.39212601 Eh 854.22318 eV
+Electronic Energy : -145.88713277 Eh -3969.79070 eV
+
+One Electron Energy: -217.72762056 Eh -5924.66976 eV
+Two Electron Energy: 71.84048779 Eh 1954.87906 eV
+
+Virial components:
+Potential Energy : -228.53958000 Eh -6218.87813 eV
+Kinetic Energy : 114.04457324 Eh 3103.31061 eV
+Virial Ratio : 2.00394963
+
+
+DFT components:
+N(Alpha) : 8.000011495981 electrons
+N(Beta) : 8.000011495981 electrons
+N(Total) : 16.000022991962 electrons
+E(X) : -11.207069737476 Eh
+E(C) : -0.638877574513 Eh
+E(XC) : -11.845947311988 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -1.4221e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 8.7720e-08 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 4.3247e-09 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 8.1034e-08 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 9.8891e-08 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -19.146335 -520.9983
+ 1 2.0000 -10.272554 -279.5304
+ 2 2.0000 -1.069035 -29.0899
+ 3 2.0000 -0.639084 -17.3904
+ 4 2.0000 -0.501804 -13.6548
+ 5 2.0000 -0.458813 -12.4849
+ 6 2.0000 -0.409054 -11.1309
+ 7 2.0000 -0.276114 -7.5134
+ 8 0.0000 -0.055077 -1.4987
+ 9 0.0000 0.054156 1.4737
+ 10 0.0000 0.109442 2.9781
+ 11 0.0000 0.111934 3.0459
+ 12 0.0000 0.206610 5.6222
+ 13 0.0000 0.207418 5.6441
+ 14 0.0000 0.259751 7.0682
+ 15 0.0000 0.394146 10.7253
+ 16 0.0000 0.415019 11.2933
+ 17 0.0000 0.438287 11.9264
+ 18 0.0000 0.489470 13.3192
+ 19 0.0000 0.500826 13.6282
+ 20 0.0000 0.581371 15.8199
+ 21 0.0000 0.598451 16.2847
+ 22 0.0000 0.713596 19.4179
+ 23 0.0000 0.794298 21.6139
+ 24 0.0000 0.821679 22.3590
+ 25 0.0000 0.953453 25.9448
+ 26 0.0000 1.067567 29.0500
+ 27 0.0000 1.307328 35.5742
+ 28 0.0000 1.357013 36.9262
+ 29 0.0000 1.439483 39.1703
+ 30 0.0000 1.462720 39.8026
+ 31 0.0000 1.489293 40.5257
+ 32 0.0000 1.579027 42.9675
+ 33 0.0000 1.643808 44.7303
+ 34 0.0000 1.765999 48.0553
+ 35 0.0000 1.899609 51.6910
+ 36 0.0000 1.965095 53.4730
+ 37 0.0000 1.975341 53.7518
+ 38 0.0000 2.037054 55.4310
+ 39 0.0000 2.162376 58.8412
+ 40 0.0000 2.282073 62.0984
+ 41 0.0000 2.411140 65.6105
+ 42 0.0000 2.497582 67.9627
+ 43 0.0000 2.548583 69.3505
+ 44 0.0000 2.582461 70.2723
+ 45 0.0000 2.874311 78.2140
+ 46 0.0000 2.885379 78.5151
+ 47 0.0000 2.951324 80.3096
+ 48 0.0000 2.968395 80.7741
+ 49 0.0000 2.996011 81.5256
+ 50 0.0000 3.047913 82.9379
+ 51 0.0000 3.149996 85.7157
+ 52 0.0000 3.156732 85.8990
+ 53 0.0000 3.237639 88.1006
+ 54 0.0000 3.554853 96.7325
+ 55 0.0000 3.693910 100.5164
+ 56 0.0000 3.713173 101.0406
+ 57 0.0000 3.956979 107.6749
+ 58 0.0000 4.038717 109.8991
+ 59 0.0000 4.376102 119.0798
+ 60 0.0000 5.150651 140.1563
+ 61 0.0000 5.162122 140.4685
+ 62 0.0000 5.484330 149.2362
+ 63 0.0000 5.629886 153.1970
+ 64 0.0000 6.040432 164.3685
+ 65 0.0000 6.227791 169.4668
+ 66 0.0000 6.286448 171.0630
+ 67 0.0000 6.291646 171.2044
+ 68 0.0000 6.349560 172.7803
+ 69 0.0000 6.737474 183.3360
+ 70 0.0000 6.774136 184.3336
+ 71 0.0000 7.005027 190.6165
+ 72 0.0000 22.367569 608.6525
+ 73 0.0000 43.481503 1183.1918
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.061930
+ 1 O : -0.229823
+ 2 H : 0.083946
+ 3 H : 0.083946
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.280295 s : 3.280295
+ pz : 0.707237 p : 2.517315
+ px : 0.810033
+ py : 1.000045
+ dz2 : 0.006766 d : 0.127753
+ dxz : 0.024666
+ dyz : 0.000000
+ dx2y2 : 0.016349
+ dxy : 0.079973
+ f0 : 0.001799 f : 0.012708
+ f+1 : 0.001189
+ f-1 : 0.000380
+ f+2 : 0.002111
+ f-2 : 0.000000
+ f+3 : 0.003079
+ f-3 : 0.004150
+ 1 O s : 3.820925 s : 3.820925
+ pz : 1.246610 p : 4.377199
+ px : 1.331608
+ py : 1.798980
+ dz2 : 0.002303 d : 0.029928
+ dxz : 0.012038
+ dyz : 0.000000
+ dx2y2 : 0.007137
+ dxy : 0.008450
+ f0 : 0.000150 f : 0.001771
+ f+1 : 0.000100
+ f-1 : 0.000022
+ f+2 : 0.000504
+ f-2 : 0.000000
+ f+3 : 0.000392
+ f-3 : 0.000603
+ 2 H s : 0.896813 s : 0.896813
+ pz : 0.002443 p : 0.019241
+ px : 0.005707
+ py : 0.011092
+ 3 H s : 0.896813 s : 0.896813
+ pz : 0.002443 p : 0.019241
+ px : 0.005707
+ py : 0.011092
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : -0.278189
+ 1 O : 0.105350
+ 2 H : 0.086420
+ 3 H : 0.086420
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 2.928154 s : 2.928154
+ pz : 0.707815 p : 2.765682
+ px : 1.005563
+ py : 1.052304
+ dz2 : 0.032011 d : 0.503913
+ dxz : 0.060262
+ dyz : 0.000000
+ dx2y2 : 0.109632
+ dxy : 0.302008
+ f0 : 0.006545 f : 0.080440
+ f+1 : 0.009671
+ f-1 : 0.002749
+ f+2 : 0.012171
+ f-2 : 0.000000
+ f+3 : 0.014784
+ f-3 : 0.034520
+ 1 O s : 3.424258 s : 3.424258
+ pz : 1.183900 p : 4.390341
+ px : 1.533512
+ py : 1.672930
+ dz2 : 0.008197 d : 0.073545
+ dxz : 0.013434
+ dyz : 0.000000
+ dx2y2 : 0.024923
+ dxy : 0.026991
+ f0 : 0.000368 f : 0.006507
+ f+1 : 0.000944
+ f-1 : 0.000170
+ f+2 : 0.000764
+ f-2 : 0.000000
+ f+3 : 0.001857
+ f-3 : 0.002404
+ 2 H s : 0.855706 s : 0.855706
+ pz : 0.007370 p : 0.057874
+ px : 0.016253
+ py : 0.034251
+ 3 H s : 0.855706 s : 0.855706
+ pz : 0.007370 p : 0.057874
+ px : 0.016253
+ py : 0.034251
+
+
+ *****************************
+ * 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 5.9381 6.0000 0.0619 3.9343 3.9343 -0.0000
+ 1 O 8.2298 8.0000 -0.2298 2.1319 2.1319 0.0000
+ 2 H 0.9161 1.0000 0.0839 0.9308 0.9308 0.0000
+ 3 H 0.9161 1.0000 0.0839 0.9308 0.9308 0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.0951 B( 0-C , 2-H ) : 0.9196 B( 0-C , 3-H ) : 0.9196
+
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Total time .... 3.457 sec
+Sum of individual times .... 3.429 sec ( 99.2%)
+
+Fock matrix formation .... 3.170 sec ( 91.7%)
+ Coulomb formation .... 2.592 sec ( 81.8% of F)
+ XC integration .... 0.566 sec ( 17.8% of F)
+ Basis function eval. .... 0.103 sec ( 18.2% of XC)
+ Density eval. .... 0.073 sec ( 12.9% of XC)
+ XC-Functional eval. .... 0.045 sec ( 7.9% of XC)
+ XC-Potential eval. .... 0.151 sec ( 26.8% of XC)
+Diagonalization .... 0.002 sec ( 0.1%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.005 sec ( 0.1%)
+Initial guess .... 0.003 sec ( 0.1%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.002 sec ( 0.1%)
+DIIS solution .... 0.000 sec ( 0.0%)
+SOSCF solution .... 0.031 sec ( 0.9%)
+Grid generation .... 0.217 sec ( 6.3%)
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+The B3LYP functional is recognized
+Active option DFTDOPT ... 4
+
+molecular C6(AA) [au] = 146.468298
+
+
+ DFT-D V3
+ parameters
+ s6 scaling factor : 1.0000
+ a1 scaling factor : 0.3981
+ s8 scaling factor : 1.9889
+ a2 scaling factor : 4.4211
+ ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
+
+ Edisp/kcal,au: -1.151433224381 -0.001834925446
+ E6 /kcal : -0.576213536
+ E8 /kcal : -0.575219688
+ % E8 : 49.956843018
+
+------------------------- ----------------
+Dispersion correction -0.001834925
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.496841688901
+------------------------- --------------------
+
+ *** OPTIMIZATION RUN DONE ***
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 1.30546 -0.00000 -0.00000
+Nuclear contribution : -2.21958 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.91412 0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.91412
+Magnitude (Debye) : 2.32351
+
+
+Timings for individual modules:
+
+Sum of individual times ... 46.645 sec (= 0.777 min)
+GTO integral calculation ... 1.771 sec (= 0.030 min) 3.8 %
+SCF iterations ... 29.702 sec (= 0.495 min) 63.7 %
+SCF Gradient evaluation ... 15.007 sec (= 0.250 min) 32.2 %
+Geometry relaxation ... 0.165 sec (= 0.003 min) 0.4 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 47 seconds 191 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2985007.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.25 GB
+
+average CPU usage: 11.7 %
+
diff --git a/parser/output_files/orca3.2985012.out b/parser/output_files/orca3.2985012.out
new file mode 100644
index 0000000000000000000000000000000000000000..3eae41b6ed2bdf7cc778acf233c525576d235700
--- /dev/null
+++ b/parser/output_files/orca3.2985012.out
@@ -0,0 +1,2932 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-TZV
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+The def2-TZV basis will be loaded
+Cite in your paper:
+ F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
+
+Your calculation utilizes the atom-pairwise dispersion correction
+with the Becke-Johnson damping scheme (D3BJ)
+Cite in your paper:
+S.Grimme, S.Ehrlich, L.Goerigk, J Comput Chem, (2011), 32, 1456–1465
+S.Grimme, J.Antony, S.Ehrlich and H.Krieg, J.Chem.Phys., 132, (2010), 154104
+
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+WARNING: Geometry Optimization
+ ===> : Switching off AutoStart
+ For restart on a previous wavefunction, please use MOREAD
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! B3LYP/G def2-TZVP TIGHTSCF Opt D3BJ
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> *xyz 0 1
+| 6> C 0.000000 0.000000 0.000000
+| 7> O 1.250000 0.000000 0.000000
+| 8> H -0.587148 0.939049 0.000000
+| 9> H -0.587148 -0.939049 -0.000000
+| 10> *
+| 11>
+| 12> ****END OF INPUT****
+================================================================================
+
+ *****************************
+ * Geometry Optimization Run *
+ *****************************
+
+Geometry optimization settings:
+Update method Update .... BFGS
+Choice of coordinates CoordSys .... Redundant Internals
+Initial Hessian InHess .... Almoef's Model
+
+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
+
+------------------------------------------------------------------------------
+ ORCA OPTIMIZATION COORDINATE SETUP
+------------------------------------------------------------------------------
+
+The optimization will be done in new redundant internal coordinates
+Making redundant internal coordinates ... (new redundants) done
+Evaluating the initial hessian ... (Almloef) done
+Evaluating the coordinates ... done
+Calculating the B-matrix .... done
+Calculating the G-matrix .... done
+Diagonalizing the G-matrix .... done
+The first mode is .... 1
+The number of degrees of freedom .... 6
+
+ -----------------------------------------------------------------
+ Redundant Internal Coordinates
+
+
+ -----------------------------------------------------------------
+ Definition Initial Value Approx d2E/dq
+ -----------------------------------------------------------------
+ 1. B(O 1,C 0) 1.2500 0.935915
+ 2. B(H 2,C 0) 1.1075 0.337678
+ 3. B(H 3,C 0) 1.1075 0.337678
+ 4. A(O 1,C 0,H 3) 122.0160 0.372156
+ 5. A(H 2,C 0,H 3) 115.9680 0.285050
+ 6. A(O 1,C 0,H 2) 122.0160 0.372156
+ 7. I(O 1,H 3,H 2,C 0) 0.0000 0.087144
+ -----------------------------------------------------------------
+
+Number of atoms .... 4
+Number of degrees of freedom .... 7
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 1 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.000000 0.000000 0.000000
+ O 1.250000 0.000000 0.000000
+ H -0.587148 0.939049 0.000000
+ H -0.587148 -0.939049 -0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.362157667401565 0.000000000000000 0.000000000000000
+ 2 H 1.0000 0 1.008 -1.109548920079595 1.774545436332617 0.000000000000000
+ 3 H 1.0000 0 1.008 -1.109548920079595 -1.774545436332617 -0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.250000 0.000 0.000
+ H 1 2 0 1.107500 122.016 0.000
+ H 1 2 3 1.107500 122.016 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.362158 0.000 0.000
+ H 1 2 0 2.092871 122.016 0.000
+ H 1 2 3 2.092871 122.016 180.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 52
+ # of primitive gaussian functions ... 108
+ # of contracted shell ... 30
+ # of contracted basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 6
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.000 sec)
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... LYP
+ LDA part of GGA corr. LDAOpt .... VWN-3
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.200000
+ Scaling of DF-GGA-X ScalDFX .... 0.720000
+ Scaling of DF-GGA-C ScalDFC .... 0.810000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 4.800000
+
+
+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 .... 74
+ Nuclear Repulsion ENuc .... 30.4395927705 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.702e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.002 sec
+Total time needed ... 0.006 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4880 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4880
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.35 (84.50%)
+Average number of basis functions per batch ... 64.15 (86.69%)
+Average number of large shells per batch ... 23.24 (91.67%)
+Average number of large basis fcns per batch ... 59.01 (91.99%)
+Maximum spatial batch extension ... 19.73, 25.60, 23.60 au
+Average spatial batch extension ... 5.36, 4.68, 6.00 au
+
+Time for grid setup = 0.037 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 15.997841676
+ EX = -13.862350184
+ EC = -0.534724637
+ EX+EC = -14.397074821
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -114.4635614856 0.000000000000 0.05905143 0.00270615 0.3153177 0.7000
+ 1 -114.5092675638 -0.045706078179 0.03306202 0.00168956 0.1031477 0.7000
+ ***Turning on DIIS***
+ 2 -114.5198241619 -0.010556598100 0.03845650 0.00191140 0.0351976 0.0000
+ 3 -114.5478213851 -0.027997223178 0.02612158 0.00141200 0.0465578 0.0000
+ 4 -114.5491994572 -0.001378072147 0.00728250 0.00041374 0.0353919 0.0000
+ 5 -114.5503733517 -0.001173894430 0.00209311 0.00010195 0.0096458 0.0000
+ 6 -114.5504490377 -0.000075686069 0.00074115 0.00003083 0.0033565 0.0000
+ *** Initiating the SOSCF procedure ***
+ *** Shutting down DIIS ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 7 -114.55045716 -0.0000081208 0.000231 0.000231 0.000401 0.000016
+ *** Restarting incremental Fock matrix formation ***
+ 8 -114.55045788 -0.0000007216 0.000057 0.000170 0.000108 0.000006
+ 9 -114.55045780 0.0000000762 0.000164 0.000150 0.000096 0.000004
+ 10 -114.55045790 -0.0000000982 0.000007 0.000012 0.000018 0.000001
+ 11 -114.55045790 -0.0000000001 0.000007 0.000005 0.000008 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 12 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18901 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18901
+Total number of batches ... 298
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4725
+Average number of shells per batch ... 23.21 (77.37%)
+Average number of basis functions per batch ... 58.88 (79.56%)
+Average number of large shells per batch ... 20.88 (89.94%)
+Average number of large basis fcns per batch ... 52.88 (89.82%)
+Maximum spatial batch extension ... 17.94, 16.88, 20.64 au
+Average spatial batch extension ... 3.35, 3.16, 3.78 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000123641
+Integrated number of electrons ... 16.000028927
+Previous integrated no of electrons ... 15.998832825
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -114.55058154 Eh -3117.07979 eV
+
+Components:
+Nuclear Repulsion : 30.43959277 Eh 828.30343 eV
+Electronic Energy : -144.99017431 Eh -3945.38322 eV
+
+One Electron Energy: -215.91361069 Eh -5875.30804 eV
+Two Electron Energy: 70.92343637 Eh 1929.92482 eV
+
+Virial components:
+Potential Energy : -228.41617842 Eh -6215.52021 eV
+Kinetic Energy : 113.86559687 Eh 3098.44041 eV
+Virial Ratio : 2.00601573
+
+
+DFT components:
+N(Alpha) : 8.000014463490 electrons
+N(Beta) : 8.000014463490 electrons
+N(Total) : 16.000028926981 electrons
+E(X) : -11.175805000328 Eh
+E(C) : -0.696137484854 Eh
+E(XC) : -11.871942485182 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -5.8743e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 4.2850e-07 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 2.4941e-08 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 3.0342e-07 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 2.5956e-07 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -19.152970 -521.1788
+ 1 2.0000 -10.284307 -279.8502
+ 2 2.0000 -1.045635 -28.4532
+ 3 2.0000 -0.650106 -17.6903
+ 4 2.0000 -0.498496 -13.5648
+ 5 2.0000 -0.455080 -12.3834
+ 6 2.0000 -0.396694 -10.7946
+ 7 2.0000 -0.282232 -7.6799
+ 8 0.0000 -0.071772 -1.9530
+ 9 0.0000 0.048987 1.3330
+ 10 0.0000 0.103569 2.8182
+ 11 0.0000 0.105156 2.8614
+ 12 0.0000 0.201930 5.4948
+ 13 0.0000 0.205069 5.5802
+ 14 0.0000 0.258418 7.0319
+ 15 0.0000 0.392583 10.6827
+ 16 0.0000 0.406262 11.0550
+ 17 0.0000 0.429627 11.6907
+ 18 0.0000 0.445034 12.1100
+ 19 0.0000 0.497798 13.5458
+ 20 0.0000 0.578348 15.7377
+ 21 0.0000 0.590580 16.0705
+ 22 0.0000 0.707032 19.2393
+ 23 0.0000 0.776976 21.1426
+ 24 0.0000 0.820996 22.3404
+ 25 0.0000 0.943957 25.6864
+ 26 0.0000 1.019216 27.7343
+ 27 0.0000 1.299190 35.3527
+ 28 0.0000 1.353046 36.8182
+ 29 0.0000 1.436541 39.0903
+ 30 0.0000 1.492262 40.6065
+ 31 0.0000 1.502111 40.8745
+ 32 0.0000 1.549231 42.1567
+ 33 0.0000 1.638323 44.5810
+ 34 0.0000 1.758968 47.8640
+ 35 0.0000 1.880476 51.1704
+ 36 0.0000 1.941656 52.8352
+ 37 0.0000 1.969036 53.5802
+ 38 0.0000 2.024492 55.0892
+ 39 0.0000 2.116185 57.5843
+ 40 0.0000 2.290852 62.3373
+ 41 0.0000 2.393853 65.1400
+ 42 0.0000 2.482360 67.5485
+ 43 0.0000 2.543458 69.2110
+ 44 0.0000 2.557008 69.5797
+ 45 0.0000 2.869351 78.0790
+ 46 0.0000 2.873955 78.2043
+ 47 0.0000 2.922488 79.5249
+ 48 0.0000 2.937175 79.9246
+ 49 0.0000 2.950345 80.2830
+ 50 0.0000 3.047559 82.9283
+ 51 0.0000 3.138641 85.4068
+ 52 0.0000 3.146564 85.6224
+ 53 0.0000 3.217074 87.5410
+ 54 0.0000 3.492876 95.0460
+ 55 0.0000 3.615107 98.3721
+ 56 0.0000 3.674468 99.9874
+ 57 0.0000 3.967532 107.9620
+ 58 0.0000 4.096211 111.4636
+ 59 0.0000 4.327097 117.7463
+ 60 0.0000 5.144267 139.9826
+ 61 0.0000 5.152389 140.2036
+ 62 0.0000 5.419826 147.4810
+ 63 0.0000 5.540516 150.7651
+ 64 0.0000 5.922784 161.1672
+ 65 0.0000 6.103990 166.0980
+ 66 0.0000 6.142289 167.1402
+ 67 0.0000 6.273884 170.7211
+ 68 0.0000 6.329942 172.2465
+ 69 0.0000 6.728659 183.0961
+ 70 0.0000 6.759163 183.9262
+ 71 0.0000 6.945017 188.9835
+ 72 0.0000 22.293147 606.6274
+ 73 0.0000 43.426517 1181.6956
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.082155
+ 1 O : -0.279968
+ 2 H : 0.098906
+ 3 H : 0.098906
+Sum of atomic charges: 0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.284788 s : 3.284788
+ pz : 0.707167 p : 2.506316
+ px : 0.787748
+ py : 1.011400
+ dz2 : 0.006320 d : 0.115172
+ dxz : 0.022318
+ dyz : 0.000000
+ dx2y2 : 0.013129
+ dxy : 0.073405
+ f0 : 0.001623 f : 0.011569
+ f+1 : 0.001003
+ f-1 : 0.000373
+ f+2 : 0.001840
+ f-2 : 0.000000
+ f+3 : 0.003001
+ f-3 : 0.003729
+ 1 O s : 3.851828 s : 3.851828
+ pz : 1.250600 p : 4.397871
+ px : 1.325192
+ py : 1.822079
+ dz2 : 0.002538 d : 0.028663
+ dxz : 0.010793
+ dyz : 0.000000
+ dx2y2 : 0.008044
+ dxy : 0.007288
+ f0 : 0.000120 f : 0.001606
+ f+1 : 0.000115
+ f-1 : 0.000018
+ f+2 : 0.000432
+ f-2 : 0.000000
+ f+3 : 0.000427
+ f-3 : 0.000494
+ 2 H s : 0.881689 s : 0.881689
+ pz : 0.002554 p : 0.019405
+ px : 0.005686
+ py : 0.011165
+ 3 H s : 0.881689 s : 0.881689
+ pz : 0.002554 p : 0.019405
+ px : 0.005686
+ py : 0.011165
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : -0.233756
+ 1 O : 0.051559
+ 2 H : 0.091098
+ 3 H : 0.091098
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 2.943824 s : 2.943824
+ pz : 0.706481 p : 2.756678
+ px : 0.984606
+ py : 1.065590
+ dz2 : 0.030355 d : 0.462820
+ dxz : 0.055010
+ dyz : -0.000000
+ dx2y2 : 0.104571
+ dxy : 0.272884
+ f0 : 0.005469 f : 0.070434
+ f+1 : 0.009373
+ f-1 : 0.002646
+ f+2 : 0.010251
+ f-2 : -0.000000
+ f+3 : 0.013959
+ f-3 : 0.028736
+ 1 O s : 3.463257 s : 3.463257
+ pz : 1.194995 p : 4.414182
+ px : 1.507168
+ py : 1.712019
+ dz2 : 0.007887 d : 0.065748
+ dxz : 0.011685
+ dyz : 0.000000
+ dx2y2 : 0.023985
+ dxy : 0.022192
+ f0 : 0.000272 f : 0.005254
+ f+1 : 0.000798
+ f-1 : 0.000136
+ f+2 : 0.000590
+ f-2 : 0.000000
+ f+3 : 0.001601
+ f-3 : 0.001857
+ 2 H s : 0.850070 s : 0.850070
+ pz : 0.007624 p : 0.058832
+ px : 0.016546
+ py : 0.034662
+ 3 H s : 0.850070 s : 0.850070
+ pz : 0.007624 p : 0.058832
+ px : 0.016546
+ py : 0.034662
+
+
+ *****************************
+ * 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 5.9178 6.0000 0.0822 3.9008 3.9008 0.0000
+ 1 O 8.2800 8.0000 -0.2800 2.0907 2.0907 -0.0000
+ 2 H 0.9011 1.0000 0.0989 0.9320 0.9320 0.0000
+ 3 H 0.9011 1.0000 0.0989 0.9320 0.9320 0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.0566 B( 0-C , 2-H ) : 0.9221 B( 0-C , 3-H ) : 0.9221
+
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 6 sec
+
+Total time .... 6.912 sec
+Sum of individual times .... 7.029 sec (101.7%)
+
+Fock matrix formation .... 6.589 sec ( 95.3%)
+ Coulomb formation .... 5.698 sec ( 86.5% of F)
+ XC integration .... 0.844 sec ( 12.8% of F)
+ Basis function eval. .... 0.176 sec ( 20.9% of XC)
+ Density eval. .... 0.127 sec ( 15.0% of XC)
+ XC-Functional eval. .... 0.079 sec ( 9.3% of XC)
+ XC-Potential eval. .... 0.269 sec ( 31.9% of XC)
+Diagonalization .... 0.017 sec ( 0.2%)
+Density matrix formation .... 0.001 sec ( 0.0%)
+Population analysis .... 0.005 sec ( 0.1%)
+Initial guess .... 0.197 sec ( 2.9%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.006 sec ( 0.1%)
+SOSCF solution .... 0.018 sec ( 0.3%)
+Grid generation .... 0.196 sec ( 2.8%)
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+Gaussians B3LYP functional is recognized, using regular B3LYP params
+Active option DFTDOPT ... 4
+
+molecular C6(AA) [au] = 146.474731
+
+
+ DFT-D V3
+ parameters
+ s6 scaling factor : 1.0000
+ a1 scaling factor : 0.3981
+ s8 scaling factor : 1.9889
+ a2 scaling factor : 4.4211
+ ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
+
+ Edisp/kcal,au: -1.149354602216 -0.001831612951
+ E6 /kcal : -0.574815706
+ E8 /kcal : -0.574538896
+ % E8 : 49.987958012
+
+------------------------- ----------------
+Dispersion correction -0.001831613
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.552413157114
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.064922786 0.000000000 0.000000000
+ 2 O : 0.072308986 0.000000000 -0.000000001
+ 3 H : -0.003693100 0.001587228 -0.000000000
+ 4 H : -0.003693101 -0.001587228 0.000000001
+
+Norm of the cartesian gradient ... 0.097344102
+RMS gradient ... 0.028100822
+MAX gradient ... 0.072308986
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.449 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.088 sec ( 3.6%)
+Two electron gradient .... 1.573 sec ( 64.2%)
+XC gradient .... 0.574 sec ( 23.4%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.552413157 Eh
+Current gradient norm .... 0.097344102 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 .... 0.996898255
+Lowest eigenvalues of augmented Hessian:
+ -0.005664463 0.087143688 0.314132819 0.337678425 0.337741545
+Length of the computed step .... 0.078946003
+The final length of the internal step .... 0.078946003
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0298387846
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0218031163 RMS(Int)= 0.0298396836
+ Iter 1: RMS(Cart)= 0.0000210117 RMS(Int)= 0.0000256285
+ Iter 2: RMS(Cart)= 0.0000001039 RMS(Int)= 0.0000001350
+ Iter 3: RMS(Cart)= 0.0000000003 RMS(Int)= 0.0000000004
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ RMS gradient 0.02742713 0.00010000 NO
+ MAX gradient 0.07230899 0.00030000 NO
+ RMS step 0.02983878 0.00200000 NO
+ MAX step 0.07679539 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0406 Max(Angles) 0.57
+ 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(O 1,C 0) 1.2500 0.072309 -0.0406 1.2094
+ 2. B(H 2,C 0) 1.1075 0.003304 -0.0051 1.1024
+ 3. B(H 3,C 0) 1.1075 0.003304 -0.0051 1.1024
+ 4. A(O 1,C 0,H 3) 122.02 0.001597 -0.29 121.73
+ 5. A(H 2,C 0,H 3) 115.97 -0.003195 0.57 116.54
+ 6. A(O 1,C 0,H 2) 122.02 0.001597 -0.29 121.73
+ 7. I(O 1,H 3,H 2,C 0) 0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 2 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.006471 0.000000 -0.000000
+ O 1.215833 -0.000000 0.000000
+ H -0.573300 0.937640 0.000000
+ H -0.573300 -0.937640 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.012228841998499 0.000000000058606 -0.000000000722080
+ 1 O 8.0000 0 15.999 2.297591115461797 -0.000000000824601 0.000000000230775
+ 2 H 1.0000 0 1.008 -1.083380065897260 1.771882547199685 0.000000000245653
+ 3 H 1.0000 0 1.008 -1.083380064320661 -1.771882546433689 0.000000000245653
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.209362 0.000 0.000
+ H 1 2 0 1.102408 121.730 0.000
+ H 1 2 3 1.102408 121.730 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.285362 0.000 0.000
+ H 1 2 0 2.083249 121.730 0.000
+ H 1 2 3 2.083249 121.730 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.479e-03
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.004 sec
+Total time needed ... 0.007 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.35 (84.50%)
+Average number of basis functions per batch ... 64.15 (86.69%)
+Average number of large shells per batch ... 23.23 (91.62%)
+Average number of large basis fcns per batch ... 59.20 (92.28%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.27, 4.66, 5.96 au
+
+Time for grid setup = 0.026 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -114.5529406141 0.000000000000 0.00313775 0.00015067 0.0178529 0.7000
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 1 -114.55324729 -0.0003066717 0.001679 0.001679 0.007620 0.000420
+ *** Restarting incremental Fock matrix formation ***
+ 2 -114.55390579 -0.0006585043 0.002313 0.004590 0.006738 0.000330
+ 3 -114.55387612 0.0000296696 0.003610 0.004080 0.003042 0.000142
+ 4 -114.55394876 -0.0000726392 0.001117 0.001701 0.001750 0.000084
+ 5 -114.55394631 0.0000024495 0.000949 0.000677 0.001020 0.000055
+ 6 -114.55395679 -0.0000104755 0.000020 0.000022 0.000024 0.000002
+ 7 -114.55395679 -0.0000000044 0.000007 0.000003 0.000006 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 8 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 298
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.24 (77.47%)
+Average number of basis functions per batch ... 58.93 (79.64%)
+Average number of large shells per batch ... 20.95 (90.13%)
+Average number of large basis fcns per batch ... 53.07 (90.05%)
+Maximum spatial batch extension ... 17.47, 16.88, 20.64 au
+Average spatial batch extension ... 3.31, 3.14, 3.78 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000116835
+Integrated number of electrons ... 16.000025897
+Previous integrated no of electrons ... 15.998866285
+Total Energy : -114.55407363 Eh -3117.17482 eV
+ Last Energy change ... -3.4346e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 4.9472e-07 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 4 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001834709
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.555908334028
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.018823726 0.000000000 -0.000000000
+ 2 O : 0.015764216 0.000000000 -0.000000000
+ 3 H : 0.001529755 -0.001684711 -0.000000000
+ 4 H : 0.001529755 0.001684710 0.000000000
+
+Norm of the cartesian gradient ... 0.024762875
+RMS gradient ... 0.007148426
+MAX gradient ... 0.018823726
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.458 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.088 sec ( 3.6%)
+Two electron gradient .... 1.579 sec ( 64.3%)
+XC gradient .... 0.576 sec ( 23.4%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.555908334 Eh
+Current gradient norm .... 0.024762875 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 .... 0.999680382
+Lowest eigenvalues of augmented Hessian:
+ -0.000390320 0.087143688 0.315428434 0.337678425 0.344088957
+Length of the computed step .... 0.025289164
+The final length of the internal step .... 0.025289164
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0095584054
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0053209945 RMS(Int)= 0.0095582899
+ Iter 1: RMS(Cart)= 0.0000030877 RMS(Int)= 0.0000040089
+ Iter 2: RMS(Cart)= 0.0000000126 RMS(Int)= 0.0000000158
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00349518 0.00000500 NO
+ RMS gradient 0.00608301 0.00010000 NO
+ MAX gradient 0.01576422 0.00030000 NO
+ RMS step 0.00955841 0.00200000 NO
+ MAX step 0.02231151 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0118 Max(Angles) 0.13
+ 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(O 1,C 0) 1.2094 0.015764 -0.0118 1.1976
+ 2. B(H 2,C 0) 1.1024 -0.002237 0.0043 1.1067
+ 3. B(H 3,C 0) 1.1024 -0.002237 0.0043 1.1067
+ 4. A(O 1,C 0,H 3) 121.73 -0.000288 0.06 121.79
+ 5. A(H 2,C 0,H 3) 116.54 0.000577 -0.13 116.42
+ 6. A(O 1,C 0,H 2) 121.73 -0.000288 0.06 121.79
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 3 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.011079 0.000000 -0.000000
+ O 1.208634 -0.000000 0.000000
+ H -0.572004 0.940695 0.000000
+ H -0.572004 -0.940695 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.020935604646412 0.000000000187564 -0.000000000361389
+ 1 O 8.0000 0 15.999 2.283986371929618 -0.000000002500209 0.000000000111460
+ 2 H 1.0000 0 1.008 -1.080931077020299 1.777655853010979 0.000000000124964
+ 3 H 1.0000 0 1.008 -1.080931072313356 -1.777655850698334 0.000000000124964
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.197555 0.000 0.000
+ H 1 2 0 1.106749 121.792 0.000
+ H 1 2 3 1.106749 121.792 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.263051 0.000 0.000
+ H 1 2 0 2.091452 121.792 0.000
+ H 1 2 3 2.091452 121.792 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.422e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.008 sec
+Total time needed ... 0.011 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.41 (84.71%)
+Average number of basis functions per batch ... 64.36 (86.98%)
+Average number of large shells per batch ... 23.29 (91.64%)
+Average number of large basis fcns per batch ... 59.26 (92.08%)
+Maximum spatial batch extension ... 19.63, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.70, 5.97 au
+
+Time for grid setup = 0.050 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.55401522 -114.5540152214 0.002657 0.002657 0.003352 0.000168
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.55411050 -0.0000952756 0.001188 0.003090 0.003357 0.000172
+ 2 -114.55408790 0.0000225979 0.003078 0.002874 0.002019 0.000088
+ 3 -114.55412685 -0.0000389476 0.000252 0.000378 0.000537 0.000028
+ 4 -114.55412683 0.0000000184 0.000257 0.000212 0.000293 0.000016
+ 5 -114.55412762 -0.0000007924 0.000004 0.000004 0.000007 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 6 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.23 (77.43%)
+Average number of basis functions per batch ... 58.89 (79.58%)
+Average number of large shells per batch ... 20.95 (90.19%)
+Average number of large basis fcns per batch ... 53.12 (90.21%)
+Maximum spatial batch extension ... 17.47, 16.88, 20.64 au
+Average spatial batch extension ... 3.33, 3.15, 3.79 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000112049
+Integrated number of electrons ... 16.000023413
+Previous integrated no of electrons ... 15.998915269
+Total Energy : -114.55423967 Eh -3117.17934 eV
+ Last Energy change ... -2.2540e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.4312e-06 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001835169
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.556074839145
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : 0.000466029 -0.000000000 0.000000000
+ 2 O : -0.002606495 0.000000000 -0.000000000
+ 3 H : 0.001070233 -0.000000922 0.000000000
+ 4 H : 0.001070233 0.000000922 0.000000000
+
+Norm of the cartesian gradient ... 0.003049885
+RMS gradient ... 0.000880426
+MAX gradient ... 0.002606495
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.474 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.089 sec ( 3.6%)
+Two electron gradient .... 1.585 sec ( 64.1%)
+XC gradient .... 0.575 sec ( 23.2%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.556074839 Eh
+Current gradient norm .... 0.003049885 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 .... 0.999985480
+Lowest eigenvalues of augmented Hessian:
+ -0.000014815 0.087143688 0.299794887 0.334103862 0.337678425
+Length of the computed step .... 0.005388946
+The final length of the internal step .... 0.005388946
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0020368301
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0016002249 RMS(Int)= 0.0020365907
+ Iter 1: RMS(Cart)= 0.0000016838 RMS(Int)= 0.0000020805
+ Iter 2: RMS(Cart)= 0.0000000018 RMS(Int)= 0.0000000030
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00016651 0.00000500 NO
+ RMS gradient 0.00118574 0.00010000 NO
+ MAX gradient 0.00260650 0.00030000 NO
+ RMS step 0.00203683 0.00200000 NO
+ MAX step 0.00356276 0.00400000 YES
+ ....................................................
+ Max(Bonds) 0.0013 Max(Angles) 0.20
+ 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(O 1,C 0) 1.1976 -0.002606 0.0013 1.1989
+ 2. B(H 2,C 0) 1.1067 -0.000565 0.0007 1.1075
+ 3. B(H 3,C 0) 1.1067 -0.000565 0.0007 1.1075
+ 4. A(O 1,C 0,H 3) 121.79 -0.000634 0.10 121.89
+ 5. A(H 2,C 0,H 3) 116.42 0.001268 -0.20 116.21
+ 6. A(O 1,C 0,H 2) 121.79 -0.000634 0.10 121.89
+ 7. I(O 1,H 3,H 2,C 0) -0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 4 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.011780 0.000000 -0.000000
+ O 1.210651 -0.000000 0.000000
+ H -0.573364 0.940276 0.000000
+ H -0.573364 -0.940276 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.022261809231591 0.000000000386006 -0.000000000960662
+ 1 O 8.0000 0 15.999 2.287798357633636 -0.000000002370319 0.000000000307490
+ 2 H 1.0000 0 1.008 -1.083500171975132 1.776863826265593 0.000000000326586
+ 3 H 1.0000 0 1.008 -1.083500167647720 -1.776863824281280 0.000000000326586
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.198870 0.000 0.000
+ H 1 2 0 1.107480 121.894 0.000
+ H 1 2 3 1.107480 121.894 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.265537 0.000 0.000
+ H 1 2 0 2.092834 121.894 0.000
+ H 1 2 3 2.092834 121.894 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.428e-03
+Time for diagonalization ... 0.003 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.017 sec
+Total time needed ... 0.020 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.41 (84.71%)
+Average number of basis functions per batch ... 64.44 (87.08%)
+Average number of large shells per batch ... 23.29 (91.64%)
+Average number of large basis fcns per batch ... 59.26 (91.97%)
+Maximum spatial batch extension ... 19.63, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.71, 5.96 au
+
+Time for grid setup = 0.027 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.55413588 -114.5541358757 0.000295 0.000295 0.000338 0.000021
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.55413706 -0.0000011881 0.000104 0.000137 0.000229 0.000013
+ 2 -114.55413710 -0.0000000352 0.000096 0.000132 0.000088 0.000004
+ 3 -114.55413717 -0.0000000725 0.000051 0.000072 0.000090 0.000005
+ 4 -114.55413716 0.0000000083 0.000046 0.000032 0.000054 0.000003
+ ***Gradient check signals convergence***
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.22 (77.42%)
+Average number of basis functions per batch ... 58.89 (79.58%)
+Average number of large shells per batch ... 20.95 (90.19%)
+Average number of large basis fcns per batch ... 53.05 (90.09%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.33, 3.14, 3.77 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000112253
+Integrated number of electrons ... 16.000023495
+Previous integrated no of electrons ... 15.998926371
+Total Energy : -114.55424944 Eh -3117.17960 eV
+ Last Energy change ... -2.1535e-08 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.3588e-06 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001835017
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.556084455254
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000901478 0.000000000 -0.000000000
+ 2 O : -0.000093363 0.000000000 -0.000000000
+ 3 H : 0.000497420 0.000208035 0.000000000
+ 4 H : 0.000497421 -0.000208035 0.000000000
+
+Norm of the cartesian gradient ... 0.001184395
+RMS gradient ... 0.000341905
+MAX gradient ... 0.000901478
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.471 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.090 sec ( 3.6%)
+Two electron gradient .... 1.585 sec ( 64.1%)
+XC gradient .... 0.582 sec ( 23.6%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.556084455 Eh
+Current gradient norm .... 0.001184395 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 .... 0.999987027
+Lowest eigenvalues of augmented Hessian:
+ -0.000004680 0.087143688 0.179177900 0.335582124 0.337678425
+Length of the computed step .... 0.005093768
+The final length of the internal step .... 0.005093768
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0019252633
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0013634007 RMS(Int)= 0.0019250932
+ Iter 1: RMS(Cart)= 0.0000018428 RMS(Int)= 0.0000024062
+ Iter 2: RMS(Cart)= 0.0000000026 RMS(Int)= 0.0000000040
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00000962 0.00000500 NO
+ RMS gradient 0.00034862 0.00010000 NO
+ MAX gradient 0.00074259 0.00030000 NO
+ RMS step 0.00192526 0.00200000 YES
+ MAX step 0.00407352 0.00400000 NO
+ ....................................................
+ Max(Bonds) 0.0004 Max(Angles) 0.23
+ 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(O 1,C 0) 1.1989 -0.000093 0.0001 1.1990
+ 2. B(H 2,C 0) 1.1075 -0.000086 0.0004 1.1079
+ 3. B(H 3,C 0) 1.1075 -0.000086 0.0004 1.1079
+ 4. A(O 1,C 0,H 3) 121.89 -0.000371 0.12 122.01
+ 5. A(H 2,C 0,H 3) 116.21 0.000743 -0.23 115.98
+ 6. A(O 1,C 0,H 2) 121.89 -0.000371 0.12 122.01
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 5 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.012808 0.000000 0.000000
+ O 1.211794 -0.000000 -0.000000
+ H -0.574449 0.939401 -0.000000
+ H -0.574449 -0.939401 -0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.024203523916022 0.000000000191403 0.000000000106294
+ 1 O 8.0000 0 15.999 2.289959365501597 -0.000000002161397 -0.000000000043218
+ 2 H 1.0000 0 1.008 -1.085551533109293 1.775209955142358 -0.000000000031538
+ 3 H 1.0000 0 1.008 -1.085551529065951 -1.775209953172364 -0.000000000031538
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.198986 0.000 0.000
+ H 1 2 0 1.107856 122.011 0.000
+ H 1 2 3 1.107856 122.011 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.265756 0.000 0.000
+ H 1 2 0 2.093544 122.011 0.000
+ H 1 2 3 2.093544 122.011 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.428e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.004 sec
+Total time needed ... 0.008 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.44 (84.79%)
+Average number of basis functions per batch ... 64.46 (87.11%)
+Average number of large shells per batch ... 23.29 (91.55%)
+Average number of large basis fcns per batch ... 59.26 (91.93%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.72, 5.95 au
+
+Time for grid setup = 0.026 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.55413839 -114.5541383860 0.000189 0.000189 0.000196 0.000011
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.55413872 -0.0000003359 0.000100 0.000279 0.000200 0.000009
+ 2 -114.55413855 0.0000001744 0.000259 0.000227 0.000152 0.000007
+ 3 -114.55413880 -0.0000002530 0.000006 0.000008 0.000012 0.000001
+ 4 -114.55413880 -0.0000000000 0.000005 0.000003 0.000005 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.23 (77.43%)
+Average number of basis functions per batch ... 58.89 (79.58%)
+Average number of large shells per batch ... 20.94 (90.15%)
+Average number of large basis fcns per batch ... 53.07 (90.13%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.32, 3.15, 3.77 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000113081
+Integrated number of electrons ... 16.000023165
+Previous integrated no of electrons ... 15.998939370
+Total Energy : -114.55425188 Eh -3117.17967 eV
+ Last Energy change ... -2.4387e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 2.3215e-07 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001834954
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.556086835718
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000563638 -0.000000000 0.000000000
+ 2 O : 0.000382485 0.000000001 -0.000000000
+ 3 H : 0.000090577 0.000160644 0.000000000
+ 4 H : 0.000090577 -0.000160644 0.000000000
+
+Norm of the cartesian gradient ... 0.000729386
+RMS gradient ... 0.000210556
+MAX gradient ... 0.000563638
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.483 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.089 sec ( 3.6%)
+Two electron gradient .... 1.591 sec ( 64.1%)
+XC gradient .... 0.579 sec ( 23.3%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.556086836 Eh
+Current gradient norm .... 0.000729386 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 .... 0.999997563
+Lowest eigenvalues of augmented Hessian:
+ -0.000000759 0.087143688 0.126369901 0.334627959 0.337678425
+Length of the computed step .... 0.002207642
+The final length of the internal step .... 0.002207642
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0008344102
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0005761433 RMS(Int)= 0.0008344141
+ Iter 1: RMS(Cart)= 0.0000003081 RMS(Int)= 0.0000004399
+ Iter 2: RMS(Cart)= 0.0000000002 RMS(Int)= 0.0000000003
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00000238 0.00000500 YES
+ RMS gradient 0.00018458 0.00010000 NO
+ MAX gradient 0.00038248 0.00030000 NO
+ RMS step 0.00083441 0.00200000 YES
+ MAX step 0.00177288 0.00400000 YES
+ ....................................................
+ Max(Bonds) 0.0002 Max(Angles) 0.10
+ 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(O 1,C 0) 1.1990 0.000382 -0.0002 1.1988
+ 2. B(H 2,C 0) 1.1079 0.000088 -0.0000 1.1078
+ 3. B(H 3,C 0) 1.1079 0.000088 -0.0000 1.1078
+ 4. A(O 1,C 0,H 3) 122.01 -0.000113 0.05 122.06
+ 5. A(H 2,C 0,H 3) 115.98 0.000226 -0.10 115.88
+ 6. A(O 1,C 0,H 2) 122.01 -0.000113 0.05 122.06
+ 7. I(O 1,H 3,H 2,C 0) 0.00 0.000000 -0.00 -0.00
+ ----------------------------------------------------------------------------
+
+ *************************************************************
+ * GEOMETRY OPTIMIZATION CYCLE 6 *
+ *************************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.013271 0.000000 -0.000000
+ O 1.212048 -0.000000 0.000000
+ H -0.574808 0.938862 0.000000
+ H -0.574808 -0.938862 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.025078465885570 0.000000000664698 -0.000000000110293
+ 1 O 8.0000 0 15.999 2.290439364631578 -0.000000003696672 0.000000000028023
+ 2 H 1.0000 0 1.008 -1.086229004968981 1.774192375600970 0.000000000041135
+ 3 H 1.0000 0 1.008 -1.086228998305793 -1.774192372568996 0.000000000041135
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.198777 0.000 0.000
+ H 1 2 0 1.107835 122.062 0.000
+ H 1 2 3 1.107835 122.062 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.265361 0.000 0.000
+ H 1 2 0 2.093505 122.062 0.000
+ H 1 2 3 2.093505 122.062 180.000
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.427e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.016 sec
+Total time needed ... 0.020 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.43 (84.75%)
+Average number of basis functions per batch ... 64.45 (87.09%)
+Average number of large shells per batch ... 23.29 (91.59%)
+Average number of large basis fcns per batch ... 59.26 (91.95%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.72, 5.95 au
+
+Time for grid setup = 0.029 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.55413825 -114.5541382533 0.000076 0.000076 0.000077 0.000005
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.55413834 -0.0000000912 0.000042 0.000120 0.000097 0.000005
+ 2 -114.55413831 0.0000000362 0.000119 0.000107 0.000074 0.000003
+ 3 -114.55413836 -0.0000000561 0.000006 0.000009 0.000012 0.000001
+ 4 -114.55413836 -0.0000000000 0.000006 0.000005 0.000006 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.22 (77.40%)
+Average number of basis functions per batch ... 58.89 (79.58%)
+Average number of large shells per batch ... 20.93 (90.12%)
+Average number of large basis fcns per batch ... 53.05 (90.10%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.32, 3.15, 3.77 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000113652
+Integrated number of electrons ... 16.000022927
+Previous integrated no of electrons ... 15.998944670
+Total Energy : -114.55425202 Eh -3117.17967 eV
+ Last Energy change ... -3.8625e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.2212e-07 Tolerance : 1.0000e-07
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+------------------------- ----------------
+Dispersion correction -0.001834953
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.556086969737
+------------------------- --------------------
+
+------------------------------------------------------------------------------
+ ORCA SCF GRADIENT CALCULATION
+------------------------------------------------------------------------------
+
+Gradient of the Kohn-Sham DFT energy:
+Kohn-Sham wavefunction type ... RKS
+Hartree-Fock exchange scaling ... 0.200
+Number of operators ... 1
+Number of atoms ... 4
+Basis set dimensions ... 74
+Integral neglect threshold ... 2.5e-11
+Integral primitive cutoff ... 2.5e-12
+
+Nuclear repulsion gradient ... done
+One Electron Gradient ... done
+Pre-screening matrix ... done
+Starting the two electron gradient:
+Two electron gradient done
+Exchange-correlation gradient ... done
+Dispersion correction ...
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+done
+
+------------------
+CARTESIAN GRADIENT
+------------------
+
+ 1 C : -0.000105409 -0.000000000 -0.000000000
+ 2 O : 0.000129979 0.000000000 -0.000000000
+ 3 H : -0.000012285 0.000037414 0.000000000
+ 4 H : -0.000012284 -0.000037414 0.000000000
+
+Norm of the cartesian gradient ... 0.000176372
+RMS gradient ... 0.000050914
+MAX gradient ... 0.000129979
+
+-------
+TIMINGS
+-------
+
+Total SCF gradient time ... 2.470 sec
+
+One electron gradient .... 0.013 sec ( 0.5%)
+Prescreening matrices .... 0.090 sec ( 3.6%)
+Two electron gradient .... 1.577 sec ( 63.8%)
+XC gradient .... 0.579 sec ( 23.4%)
+------------------------------------------------------------------------------
+ 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 .... (new redundants).... done
+Validating the new internal coordinates .... (new 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 .... 4
+Number of internal coordinates .... 7
+Current Energy .... -114.556086970 Eh
+Current gradient norm .... 0.000176372 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 .... 0.999999967
+Lowest eigenvalues of augmented Hessian:
+ -0.000000027 0.087143688 0.125642443 0.327250956 0.337678425
+Length of the computed step .... 0.000255531
+The final length of the internal step .... 0.000255531
+Converting the step to cartesian space:
+ Initial RMS(Int)= 0.0000965816
+Transforming coordinates:
+ Iter 0: RMS(Cart)= 0.0000690985 RMS(Int)= 0.0000965821
+ Iter 1: RMS(Cart)= 0.0000000025 RMS(Int)= 0.0000000041
+done
+Storing new coordinates .... done
+
+ .--------------------.
+ ----------------------|Geometry convergence|---------------------
+ Item value Tolerance Converged
+ -----------------------------------------------------------------
+ Energy change -0.00000013 0.00000500 YES
+ RMS gradient 0.00005356 0.00010000 YES
+ MAX gradient 0.00012998 0.00030000 YES
+ RMS step 0.00009658 0.00200000 YES
+ MAX step 0.00014738 0.00400000 YES
+ ....................................................
+ Max(Bonds) 0.0001 Max(Angles) 0.01
+ Max(Dihed) 0.00 Max(Improp) 0.00
+ -----------------------------------------------------------------
+
+ ***********************HURRAY********************
+ *** THE OPTIMIZATION HAS CONVERGED ***
+ *************************************************
+
+
+ ---------------------------------------------------------------------------
+ Redundant Internal Coordinates
+
+ --- Optimized Parameters ---
+ (Angstroem and degrees)
+
+ Definition OldVal dE/dq Step FinalVal
+ ----------------------------------------------------------------------------
+ 1. B(O 1,C 0) 1.1988 0.000130 -0.0001 1.1987
+ 2. B(H 2,C 0) 1.1078 0.000038 -0.0000 1.1078
+ 3. B(H 3,C 0) 1.1078 0.000038 -0.0000 1.1078
+ 4. A(O 1,C 0,H 3) 122.06 -0.000007 0.00 122.07
+ 5. A(H 2,C 0,H 3) 115.88 0.000013 -0.01 115.87
+ 6. A(O 1,C 0,H 2) 122.06 -0.000007 0.00 122.07
+ 7. I(O 1,H 3,H 2,C 0) -0.00 -0.000000 0.00 0.00
+ ----------------------------------------------------------------------------
+ *******************************************************
+ *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT ***
+ *** (AFTER 6 CYCLES) ***
+ *******************************************************
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.013311 0.000000 0.000000
+ O 1.212018 -0.000000 -0.000000
+ H -0.574812 0.938780 -0.000000
+ H -0.574812 -0.938780 -0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.025154321738398 0.000000000802015 0.000000000341790
+ 1 O 8.0000 0 15.999 2.290381686975433 -0.000000003185890 -0.000000000120767
+ 2 H 1.0000 0 1.008 -1.086238093538028 1.774037375665181 -0.000000000110511
+ 3 H 1.0000 0 1.008 -1.086238087933429 -1.774037373281306 -0.000000000110511
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.198707 0.000 0.000
+ H 1 2 0 1.107789 122.066 0.000
+ H 1 2 3 1.107789 122.066 180.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.265227 0.000 0.000
+ H 1 2 0 2.093419 122.066 0.000
+ H 1 2 3 2.093419 122.066 180.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 3 groups of distinct atoms
+
+ Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+Atom 2H basis set group => 3
+Atom 3H basis set group => 3
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 52
+ # of primitive gaussian functions ... 108
+ # of contracted shell ... 30
+ # of contracted basis functions ... 74
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 6
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.000 sec)
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... LYP
+ LDA part of GGA corr. LDAOpt .... VWN-3
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.200000
+ Scaling of DF-GGA-X ScalDFX .... 0.720000
+ Scaling of DF-GGA-C ScalDFC .... 0.810000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 4.800000
+
+
+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 .... 74
+ Nuclear Repulsion ENuc .... 31.3987766856 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.427e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.009 sec
+Total time needed ... 0.013 sec
+
+---------------------
+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)
+MOs were renormalized
+MOs were reorthogonalized (Schmidt)
+ ------------------
+ INITIAL GUESS DONE ( 0.0 sec)
+ ------------------
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 4960 ( 0.0 sec)
+# of grid points (after weights+screening) ... 4879 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 4879
+Total number of batches ... 79
+Average number of points per batch ... 61
+Average number of grid points per atom ... 1220
+Average number of shells per batch ... 25.43 (84.75%)
+Average number of basis functions per batch ... 64.45 (87.09%)
+Average number of large shells per batch ... 23.29 (91.59%)
+Average number of large basis fcns per batch ... 59.26 (91.95%)
+Maximum spatial batch extension ... 19.64, 25.60, 23.60 au
+Average spatial batch extension ... 5.34, 4.72, 5.95 au
+
+Time for grid setup = 0.025 sec
+
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ *** Initiating the SOSCF procedure ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 0 -114.55413824 -114.5541382388 0.000017 0.000017 0.000023 0.000001
+ *** Restarting incremental Fock matrix formation ***
+ 1 -114.55413824 -0.0000000038 0.000007 0.000016 0.000019 0.000001
+ 2 -114.55413824 0.0000000002 0.000010 0.000012 0.000009 0.000000
+ 3 -114.55413824 -0.0000000005 0.000003 0.000005 0.000005 0.000000
+ 4 -114.55413824 -0.0000000000 0.000003 0.000002 0.000003 0.000000
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 5 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 19212 ( 0.0 sec)
+# of grid points (after weights+screening) ... 18896 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 18896
+Total number of batches ... 297
+Average number of points per batch ... 63
+Average number of grid points per atom ... 4724
+Average number of shells per batch ... 23.23 (77.45%)
+Average number of basis functions per batch ... 58.90 (79.59%)
+Average number of large shells per batch ... 20.90 (89.96%)
+Average number of large basis fcns per batch ... 53.02 (90.01%)
+Maximum spatial batch extension ... 17.48, 16.88, 20.64 au
+Average spatial batch extension ... 3.33, 3.16, 3.79 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.2 sec)
+Change in XC energy ... -0.000113751
+Integrated number of electrons ... 16.000022887
+Previous integrated no of electrons ... 15.998945018
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -114.55425199 Eh -3117.17967 eV
+
+Components:
+Nuclear Repulsion : 31.39877669 Eh 854.40415 eV
+Electronic Energy : -145.95302868 Eh -3971.58382 eV
+
+One Electron Energy: -217.74577845 Eh -5925.16386 eV
+Two Electron Energy: 71.79274977 Eh 1953.58004 eV
+
+Virial components:
+Potential Energy : -228.60464490 Eh -6220.64864 eV
+Kinetic Energy : 114.05039290 Eh 3103.46897 eV
+Virial Ratio : 2.00441786
+
+
+DFT components:
+N(Alpha) : 8.000011443725 electrons
+N(Beta) : 8.000011443725 electrons
+N(Total) : 16.000022887450 electrons
+E(X) : -11.207990250988 Eh
+E(C) : -0.698165769817 Eh
+E(XC) : -11.906156020805 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -1.3664e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 8.8841e-08 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 4.3614e-09 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 8.1360e-08 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 9.9073e-08 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -19.149807 -521.0928
+ 1 2.0000 -10.276106 -279.6271
+ 2 2.0000 -1.072562 -29.1859
+ 3 2.0000 -0.642589 -17.4857
+ 4 2.0000 -0.505330 -13.7507
+ 5 2.0000 -0.462255 -12.5786
+ 6 2.0000 -0.412500 -11.2247
+ 7 2.0000 -0.279510 -7.6059
+ 8 0.0000 -0.058330 -1.5872
+ 9 0.0000 0.051339 1.3970
+ 10 0.0000 0.106634 2.9017
+ 11 0.0000 0.109111 2.9691
+ 12 0.0000 0.203744 5.5442
+ 13 0.0000 0.204508 5.5650
+ 14 0.0000 0.256865 6.9897
+ 15 0.0000 0.391140 10.6435
+ 16 0.0000 0.412160 11.2154
+ 17 0.0000 0.435311 11.8454
+ 18 0.0000 0.486394 13.2354
+ 19 0.0000 0.497763 13.5448
+ 20 0.0000 0.578023 15.7288
+ 21 0.0000 0.595468 16.2035
+ 22 0.0000 0.710589 19.3361
+ 23 0.0000 0.791054 21.5257
+ 24 0.0000 0.818509 22.2728
+ 25 0.0000 0.950224 25.8569
+ 26 0.0000 1.064441 28.9649
+ 27 0.0000 1.303985 35.4832
+ 28 0.0000 1.353752 36.8375
+ 29 0.0000 1.436130 39.0791
+ 30 0.0000 1.459317 39.7100
+ 31 0.0000 1.485863 40.4324
+ 32 0.0000 1.575821 42.8803
+ 33 0.0000 1.640525 44.6410
+ 34 0.0000 1.762849 47.9696
+ 35 0.0000 1.896320 51.6015
+ 36 0.0000 1.961980 53.3882
+ 37 0.0000 1.972059 53.6625
+ 38 0.0000 2.033811 55.3428
+ 39 0.0000 2.159193 58.7546
+ 40 0.0000 2.278697 62.0065
+ 41 0.0000 2.408069 65.5269
+ 42 0.0000 2.494518 67.8793
+ 43 0.0000 2.545398 69.2638
+ 44 0.0000 2.579214 70.1840
+ 45 0.0000 2.870810 78.1187
+ 46 0.0000 2.882130 78.4267
+ 47 0.0000 2.947889 80.2161
+ 48 0.0000 2.965165 80.6863
+ 49 0.0000 2.993083 81.4459
+ 50 0.0000 3.044796 82.8531
+ 51 0.0000 3.146693 85.6259
+ 52 0.0000 3.153711 85.8168
+ 53 0.0000 3.234524 88.0159
+ 54 0.0000 3.551695 96.6465
+ 55 0.0000 3.691002 100.4373
+ 56 0.0000 3.710081 100.9564
+ 57 0.0000 3.954125 107.5972
+ 58 0.0000 4.035354 109.8076
+ 59 0.0000 4.373279 119.0030
+ 60 0.0000 5.147265 140.0642
+ 61 0.0000 5.158735 140.3763
+ 62 0.0000 5.481217 149.1515
+ 63 0.0000 5.626955 153.1172
+ 64 0.0000 6.037519 164.2892
+ 65 0.0000 6.225104 169.3937
+ 66 0.0000 6.283101 170.9719
+ 67 0.0000 6.288926 171.1304
+ 68 0.0000 6.346269 172.6908
+ 69 0.0000 6.734080 183.2436
+ 70 0.0000 6.770784 184.2424
+ 71 0.0000 7.001901 190.5314
+ 72 0.0000 22.365330 608.5916
+ 73 0.0000 43.478268 1183.1038
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.061863
+ 1 O : -0.229926
+ 2 H : 0.084032
+ 3 H : 0.084032
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.280347 s : 3.280347
+ pz : 0.707115 p : 2.517305
+ px : 0.810007
+ py : 1.000183
+ dz2 : 0.006766 d : 0.127766
+ dxz : 0.024692
+ dyz : 0.000000
+ dx2y2 : 0.016322
+ dxy : 0.079986
+ f0 : 0.001802 f : 0.012719
+ f+1 : 0.001188
+ f-1 : 0.000379
+ f+2 : 0.002114
+ f-2 : 0.000000
+ f+3 : 0.003081
+ f-3 : 0.004155
+ 1 O s : 3.821073 s : 3.821073
+ pz : 1.246691 p : 4.377160
+ px : 1.331341
+ py : 1.799128
+ dz2 : 0.002300 d : 0.029921
+ dxz : 0.012040
+ dyz : 0.000000
+ dx2y2 : 0.007126
+ dxy : 0.008455
+ f0 : 0.000150 f : 0.001772
+ f+1 : 0.000100
+ f-1 : 0.000022
+ f+2 : 0.000504
+ f-2 : 0.000000
+ f+3 : 0.000391
+ f-3 : 0.000604
+ 2 H s : 0.896711 s : 0.896711
+ pz : 0.002446 p : 0.019257
+ px : 0.005713
+ py : 0.011098
+ 3 H s : 0.896711 s : 0.896711
+ pz : 0.002446 p : 0.019257
+ px : 0.005713
+ py : 0.011098
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : -0.278222
+ 1 O : 0.105346
+ 2 H : 0.086438
+ 3 H : 0.086438
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 2.927906 s : 2.927906
+ pz : 0.707685 p : 2.765660
+ px : 1.005651
+ py : 1.052324
+ dz2 : 0.032026 d : 0.504148
+ dxz : 0.060304
+ dyz : 0.000000
+ dx2y2 : 0.109667
+ dxy : 0.302151
+ f0 : 0.006551 f : 0.080509
+ f+1 : 0.009673
+ f-1 : 0.002753
+ f+2 : 0.012184
+ f-2 : 0.000000
+ f+3 : 0.014791
+ f-3 : 0.034557
+ 1 O s : 3.424140 s : 3.424140
+ pz : 1.183937 p : 4.390406
+ px : 1.533564
+ py : 1.672904
+ dz2 : 0.008199 d : 0.073593
+ dxz : 0.013445
+ dyz : 0.000000
+ dx2y2 : 0.024929
+ dxy : 0.027020
+ f0 : 0.000369 f : 0.006515
+ f+1 : 0.000945
+ f-1 : 0.000170
+ f+2 : 0.000765
+ f-2 : 0.000000
+ f+3 : 0.001858
+ f-3 : 0.002408
+ 2 H s : 0.855635 s : 0.855635
+ pz : 0.007380 p : 0.057927
+ px : 0.016269
+ py : 0.034277
+ 3 H s : 0.855635 s : 0.855635
+ pz : 0.007380 p : 0.057927
+ px : 0.016269
+ py : 0.034277
+
+
+ *****************************
+ * 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 5.9381 6.0000 0.0619 3.9340 3.9340 -0.0000
+ 1 O 8.2299 8.0000 -0.2299 2.1312 2.1312 0.0000
+ 2 H 0.9160 1.0000 0.0840 0.9309 0.9309 -0.0000
+ 3 H 0.9160 1.0000 0.0840 0.9309 0.9309 -0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.0944 B( 0-C , 2-H ) : 0.9198 B( 0-C , 3-H ) : 0.9198
+
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Total time .... 3.350 sec
+Sum of individual times .... 3.321 sec ( 99.1%)
+
+Fock matrix formation .... 3.091 sec ( 92.3%)
+ Coulomb formation .... 2.591 sec ( 83.8% of F)
+ XC integration .... 0.486 sec ( 15.7% of F)
+ Basis function eval. .... 0.103 sec ( 21.2% of XC)
+ Density eval. .... 0.073 sec ( 15.0% of XC)
+ XC-Functional eval. .... 0.044 sec ( 9.1% of XC)
+ XC-Potential eval. .... 0.151 sec ( 31.2% of XC)
+Diagonalization .... 0.002 sec ( 0.1%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.016 sec ( 0.5%)
+Initial guess .... 0.003 sec ( 0.1%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.002 sec ( 0.1%)
+DIIS solution .... 0.000 sec ( 0.0%)
+SOSCF solution .... 0.026 sec ( 0.8%)
+Grid generation .... 0.182 sec ( 5.4%)
+
+Entering the calculation of the dispersion correction...
+
+Checking the input atom types...
+
+Done
+
+
+-------------------------------------------------------------------------------
+ DFT DISPERSION CORRECTION
+
+ DFTD3 V2.1 Rev 6
+ USING Becke-Johnson damping
+-------------------------------------------------------------------------------
+Gaussians B3LYP functional is recognized, using regular B3LYP params
+Active option DFTDOPT ... 4
+
+molecular C6(AA) [au] = 146.467283
+
+
+ DFT-D V3
+ parameters
+ s6 scaling factor : 1.0000
+ a1 scaling factor : 0.3981
+ s8 scaling factor : 1.9889
+ a2 scaling factor : 4.4211
+ ad hoc parameters k1-k3 : 16.0000 1.3333 -4.0000
+
+ Edisp/kcal,au: -1.151453808745 -0.001834958249
+ E6 /kcal : -0.576229113
+ E8 /kcal : -0.575224696
+ % E8 : 49.956384839
+
+------------------------- ----------------
+Dispersion correction -0.001834958
+------------------------- ----------------
+
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -114.556086952260
+------------------------- --------------------
+
+ *** OPTIMIZATION RUN DONE ***
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: 1.30426 -0.00000 0.00000
+Nuclear contribution : -2.21903 0.00000 -0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.91477 0.00000 0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.91477
+Magnitude (Debye) : 2.32515
+
+
+Timings for individual modules:
+
+Sum of individual times ... 49.020 sec (= 0.817 min)
+GTO integral calculation ... 4.070 sec (= 0.068 min) 8.3 %
+SCF iterations ... 29.866 sec (= 0.498 min) 60.9 %
+SCF Gradient evaluation ... 14.891 sec (= 0.248 min) 30.4 %
+Geometry relaxation ... 0.192 sec (= 0.003 min) 0.4 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 49 seconds 698 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2985012.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.25 GB
+
+average CPU usage: 10.8 %
+
diff --git a/parser/output_files/orca3.2985073.out b/parser/output_files/orca3.2985073.out
new file mode 100644
index 0000000000000000000000000000000000000000..c14a70cdf3e68900640e4a7bd79bc57038da310b
--- /dev/null
+++ b/parser/output_files/orca3.2985073.out
@@ -0,0 +1,699 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-TZV
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+The def2-TZV basis will be loaded
+Cite in your paper:
+ F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+
+WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block)
+ Standard TZV/J expansion basis used (GTOAUX=TZV_J)
+
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! BP86 def2-TZVP TIGHTSCF
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> *xyz 0 1
+| 6> C 0.000000 0.000000 0.000000
+| 7> O 1.250000 0.000000 0.000000
+| 8> *
+| 9>
+| 10> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.000000 0.000000 0.000000
+ O 1.250000 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.362157667401565 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.250000 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.362158 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+-------------------------------
+AUXILIARY 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 O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 40
+ # of primitive gaussian functions ... 92
+ # of contracted shells ... 22
+ # of contracted basis functions ... 62
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 6
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 48
+ # of primitive gaussian functions ... 140
+ # of contracted shells ... 30
+ # of contracted aux-basis functions ... 98
+ Highest angular momentum ... 4
+ Maximum contraction depth ... 7
+Ratio of auxiliary to basis functions ... 1.58
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 252 of 253 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.002 sec)
+ Shell pair data done in ( 0.002 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.136 sec ( 0.002 min)
+ One electron matrix time ... 0.009 sec ( 0.000 min) = 6.3%
+ Schwartz matrix evaluation time ... 0.087 sec ( 0.001 min) = 63.9%
+ Two index repulsion integral time ... 0.002 sec ( 0.000 min) = 1.2%
+ Cholesky decomposition of V ... 0.003 sec ( 0.000 min) = 2.5%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... P86
+ LDA part of GGA corr. LDAOpt .... PW91-LDA
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 98
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 14
+ Basis Dimension Dim .... 62
+ Nuclear Repulsion ENuc .... 20.3204047987 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.785e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.003 sec
+Total time needed ... 0.007 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 3372 ( 0.0 sec)
+# of grid points (after weights+screening) ... 3346 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 3346
+Total number of batches ... 53
+Average number of points per batch ... 63
+Average number of grid points per atom ... 1673
+Average number of shells per batch ... 18.37 (83.50%)
+Average number of basis functions per batch ... 53.81 (86.80%)
+Average number of large shells per batch ... 17.09 (93.04%)
+Average number of large basis fcns per batch ... 50.72 (94.25%)
+Maximum spatial batch extension ... 17.69, 25.60, 31.36 au
+Average spatial batch extension ... 5.85, 7.28, 6.79 au
+
+Time for grid setup = 0.017 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 14.000031219
+ EX = -13.194531929
+ EC = -0.488963437
+ EX+EC = -13.683495366
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -113.2823919614 0.000000000000 0.05452546 0.00264188 0.2384773 0.7000
+ 1 -113.3140893625 -0.031697401041 0.01661222 0.00081432 0.0208289 0.7000
+ ***Turning on DIIS***
+ 2 -113.3167536044 -0.002664241945 0.02927883 0.00170507 0.0569295 0.0000
+ 3 -113.3357570957 -0.019003491351 0.01567461 0.00074047 0.0785192 0.0000
+ 4 -113.3398786932 -0.004121597477 0.00581292 0.00029478 0.0246230 0.0000
+ 5 -113.3404699869 -0.000591293640 0.00220540 0.00009949 0.0081807 0.0000
+ *** Initiating the SOSCF procedure ***
+ *** Shutting down DIIS ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 6 -113.34053753 -0.0000675422 0.000366 0.000366 0.000976 0.000036
+ *** Restarting incremental Fock matrix formation ***
+ 7 -113.34054324 -0.0000057062 0.000425 0.001477 0.000932 0.000050
+ 8 -113.34053423 0.0000090100 0.001610 0.001103 0.000741 0.000036
+ 9 -113.34054390 -0.0000096770 0.000024 0.000037 0.000058 0.000003
+ 10 -113.34054391 -0.0000000036 0.000011 0.000013 0.000020 0.000001
+ ***Gradient check signals convergence***
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 11 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 12424 ( 0.0 sec)
+# of grid points (after weights+screening) ... 12395 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 12395
+Total number of batches ... 194
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6198
+Average number of shells per batch ... 16.60 (75.45%)
+Average number of basis functions per batch ... 48.93 (78.92%)
+Average number of large shells per batch ... 15.23 (91.72%)
+Average number of large basis fcns per batch ... 45.15 (92.29%)
+Maximum spatial batch extension ... 18.86, 22.15, 22.15 au
+Average spatial batch extension ... 3.78, 4.31, 4.23 au
+
+Final grid set up in 0.1 sec
+Final integration ... done ( 0.1 sec)
+Change in XC energy ... 0.000044638
+Integrated number of electrons ... 14.000005379
+Previous integrated no of electrons ... 14.000027740
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -113.34049927 Eh -3084.15178 eV
+
+Components:
+Nuclear Repulsion : 20.32040480 Eh 552.94633 eV
+Electronic Energy : -133.66090407 Eh -3637.09811 eV
+
+One Electron Energy: -194.17762845 Eh -5283.84190 eV
+Two Electron Energy: 60.51672438 Eh 1646.74379 eV
+
+Virial components:
+Potential Energy : -225.88790895 Eh -6146.72250 eV
+Kinetic Energy : 112.54740968 Eh 3062.57072 eV
+Virial Ratio : 2.00704672
+
+
+DFT components:
+N(Alpha) : 7.000002689418 electrons
+N(Beta) : 7.000002689418 electrons
+N(Total) : 14.000005378836 electrons
+E(X) : -13.298958927664 Eh
+E(C) : -0.492395078202 Eh
+E(XC) : -13.791354005866 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -9.4202e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 1.6440e-06 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 5.3086e-08 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 6.0894e-07 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 7.8002e-07 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -18.878836 -513.7193
+ 1 2.0000 -10.049643 -273.4647
+ 2 2.0000 -1.018743 -27.7214
+ 3 2.0000 -0.524155 -14.2630
+ 4 2.0000 -0.402470 -10.9518
+ 5 2.0000 -0.402470 -10.9518
+ 6 2.0000 -0.344380 -9.3710
+ 7 0.0000 -0.114698 -3.1211
+ 8 0.0000 -0.114698 -3.1211
+ 9 0.0000 0.099013 2.6943
+ 10 0.0000 0.155945 4.2435
+ 11 0.0000 0.198660 5.4058
+ 12 0.0000 0.198660 5.4058
+ 13 0.0000 0.349193 9.5020
+ 14 0.0000 0.381161 10.3719
+ 15 0.0000 0.441490 12.0136
+ 16 0.0000 0.441490 12.0136
+ 17 0.0000 0.588817 16.0225
+ 18 0.0000 0.589239 16.0340
+ 19 0.0000 0.651344 17.7240
+ 20 0.0000 0.760398 20.6915
+ 21 0.0000 0.760398 20.6915
+ 22 0.0000 1.000431 27.2231
+ 23 0.0000 1.200989 32.6806
+ 24 0.0000 1.300992 35.4018
+ 25 0.0000 1.300992 35.4018
+ 26 0.0000 1.406573 38.2748
+ 27 0.0000 1.406822 38.2816
+ 28 0.0000 1.450318 39.4652
+ 29 0.0000 1.774864 48.2965
+ 30 0.0000 1.774864 48.2965
+ 31 0.0000 1.980011 53.8788
+ 32 0.0000 2.414998 65.7154
+ 33 0.0000 2.414998 65.7154
+ 34 0.0000 2.553877 69.4945
+ 35 0.0000 2.553877 69.4945
+ 36 0.0000 2.663675 72.4823
+ 37 0.0000 2.663677 72.4823
+ 38 0.0000 2.715473 73.8918
+ 39 0.0000 2.833248 77.0966
+ 40 0.0000 2.833787 77.1113
+ 41 0.0000 2.848754 77.5185
+ 42 0.0000 2.880746 78.3891
+ 43 0.0000 2.880746 78.3891
+ 44 0.0000 3.403929 92.6256
+ 45 0.0000 3.403929 92.6256
+ 46 0.0000 3.584862 97.5491
+ 47 0.0000 4.004743 108.9746
+ 48 0.0000 4.951562 134.7388
+ 49 0.0000 4.951562 134.7388
+ 50 0.0000 5.210876 141.7952
+ 51 0.0000 5.211030 141.7993
+ 52 0.0000 5.755078 156.6036
+ 53 0.0000 5.755078 156.6036
+ 54 0.0000 5.947795 161.8477
+ 55 0.0000 6.068244 165.1253
+ 56 0.0000 6.068807 165.1406
+ 57 0.0000 6.540341 177.9717
+ 58 0.0000 6.540341 177.9717
+ 59 0.0000 6.735878 183.2926
+ 60 0.0000 21.505743 585.2010
+ 61 0.0000 42.902040 1167.4239
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.091055
+ 1 O : -0.091055
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.903405 s : 3.903405
+ pz : 0.518482 p : 1.908415
+ px : 0.871451
+ py : 0.518482
+ dz2 : 0.005775 d : 0.086852
+ dxz : 0.031876
+ dyz : 0.000000
+ dx2y2 : 0.017325
+ dxy : 0.031876
+ f0 : 0.001364 f : 0.010273
+ f+1 : 0.001124
+ f-1 : 0.000227
+ f+2 : 0.002273
+ f-2 : 0.000000
+ f+3 : 0.001874
+ f-3 : 0.003410
+ 1 O s : 3.848210 s : 3.848210
+ pz : 1.437091 p : 4.215672
+ px : 1.341491
+ py : 1.437091
+ dz2 : 0.002233 d : 0.025818
+ dxz : 0.008443
+ dyz : 0.000000
+ dx2y2 : 0.006700
+ dxy : 0.008443
+ f0 : 0.000177 f : 0.001355
+ f+1 : 0.000155
+ f-1 : 0.000029
+ f+2 : 0.000294
+ f-2 : 0.000000
+ f+3 : 0.000258
+ f-3 : 0.000442
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : -0.148897
+ 1 O : 0.148897
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 3.569570 s : 3.569570
+ pz : 0.545699 p : 2.239609
+ px : 1.148211
+ py : 0.545699
+ dz2 : 0.033856 d : 0.276064
+ dxz : 0.070320
+ dyz : 0.000000
+ dx2y2 : 0.101568
+ dxy : 0.070320
+ f0 : 0.007317 f : 0.063653
+ f+1 : 0.009237
+ f-1 : 0.001219
+ f+2 : 0.012194
+ f-2 : 0.000000
+ f+3 : 0.015395
+ f-3 : 0.018291
+ 1 O s : 3.513718 s : 3.513718
+ pz : 1.356247 p : 4.284685
+ px : 1.572192
+ py : 1.356247
+ dz2 : 0.008497 d : 0.049263
+ dxz : 0.007637
+ dyz : 0.000000
+ dx2y2 : 0.025492
+ dxy : 0.007637
+ f0 : 0.000220 f : 0.003437
+ f+1 : 0.000849
+ f-1 : 0.000037
+ f+2 : 0.000366
+ f-2 : 0.000000
+ f+3 : 0.001414
+ f-3 : 0.000550
+
+
+ *****************************
+ * 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 5.9089 6.0000 0.0911 2.3792 2.3792 -0.0000
+ 1 O 8.0911 8.0000 -0.0911 2.3792 2.3792 0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.3792
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Total time .... 2.298 sec
+Sum of individual times .... 2.428 sec (105.7%)
+
+Fock matrix formation .... 2.107 sec ( 91.7%)
+ Coulomb formation .... 1.528 sec ( 72.5% of F)
+ Split-RI-J .... 1.444 sec ( 68.5% of F)
+ XC integration .... 0.545 sec ( 25.9% of F)
+ Basis function eval. .... 0.090 sec ( 16.5% of XC)
+ Density eval. .... 0.067 sec ( 12.2% of XC)
+ XC-Functional eval. .... 0.055 sec ( 10.1% of XC)
+ XC-Potential eval. .... 0.132 sec ( 24.2% of XC)
+Diagonalization .... 0.014 sec ( 0.6%)
+Density matrix formation .... 0.001 sec ( 0.0%)
+Population analysis .... 0.004 sec ( 0.2%)
+Initial guess .... 0.158 sec ( 6.9%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.004 sec ( 0.2%)
+SOSCF solution .... 0.017 sec ( 0.7%)
+Grid generation .... 0.124 sec ( 5.4%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -113.340499268815
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -0.07772 0.00000 0.00000
+Nuclear contribution : 0.00793 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.06979 0.00000 0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.06979
+Magnitude (Debye) : 0.17740
+
+
+Timings for individual modules:
+
+Sum of individual times ... 2.633 sec (= 0.044 min)
+GTO integral calculation ... 0.155 sec (= 0.003 min) 5.9 %
+SCF iterations ... 2.478 sec (= 0.041 min) 94.1 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 2 seconds 791 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2985073.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.14 GB
+
+average CPU usage: 8.3 %
+
diff --git a/parser/output_files/orca3.2985078.out b/parser/output_files/orca3.2985078.out
new file mode 100644
index 0000000000000000000000000000000000000000..64bceb1e3f8dc4596f5b6bebc7e1cb135b2bd115
--- /dev/null
+++ b/parser/output_files/orca3.2985078.out
@@ -0,0 +1,697 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-TZV
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+The def2-TZV basis will be loaded
+Cite in your paper:
+ F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+
+WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block)
+ Standard TZV/J expansion basis used (GTOAUX=TZV_J)
+
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! LDA def2-TZVP TIGHTSCF
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> *xyz 0 1
+| 6> C 0.000000 0.000000 0.000000
+| 7> O 1.250000 0.000000 0.000000
+| 8> *
+| 9>
+| 10> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.000000 0.000000 0.000000
+ O 1.250000 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.362157667401565 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.250000 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.362158 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+-------------------------------
+AUXILIARY 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 O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+ -- RI-GTO INTEGRALS CHOSEN --
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+Gaussian basis set:
+ # of primitive gaussian shells ... 40
+ # of primitive gaussian functions ... 92
+ # of contracted shells ... 22
+ # of contracted basis functions ... 62
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 6
+Auxiliary gaussian basis set:
+ # of primitive gaussian shells ... 48
+ # of primitive gaussian functions ... 140
+ # of contracted shells ... 30
+ # of contracted aux-basis functions ... 98
+ Highest angular momentum ... 4
+ Maximum contraction depth ... 7
+Ratio of auxiliary to basis functions ... 1.58
+Integral package used ... LIBINT
+ One Electron integrals ... done
+ Ordering auxiliary basis shells ... done
+ Integral threshhold Thresh ... 2.500e-11
+ Primitive cut-off TCut ... 2.500e-12
+ Pre-screening matrix ... done
+ Shell pair data ...
+ Ordering of the shell pairs ... done ( 0.000 sec) 252 of 253 pairs
+ Determination of significant pairs ... done ( 0.000 sec)
+ Creation of shell pair data ... done ( 0.000 sec)
+ Storage of shell pair data ... done ( 0.006 sec)
+ Shell pair data done in ( 0.006 sec)
+ Computing two index integrals ... done
+ Cholesky decomposition of the V-matrix ... done
+
+
+Timings:
+ Total evaluation time ... 0.173 sec ( 0.003 min)
+ One electron matrix time ... 0.008 sec ( 0.000 min) = 4.4%
+ Schwartz matrix evaluation time ... 0.087 sec ( 0.001 min) = 50.4%
+ Two index repulsion integral time ... 0.003 sec ( 0.000 min) = 1.5%
+ Cholesky decomposition of V ... 0.037 sec ( 0.001 min) = 21.3%
+ Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0%
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... Slater
+ X-Alpha parameter XAlpha .... 0.666667
+ Correlation Functional Correlation .... VWN-5
+ Gradients option PostSCFGGA .... off
+ RI-approximation to the Coulomb term is turned on
+ Number of auxiliary basis functions .... 98
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 14
+ Basis Dimension Dim .... 62
+ Nuclear Repulsion ENuc .... 20.3204047987 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny 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
+ 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
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.785e-03
+Time for diagonalization ... 0.004 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.007 sec
+Total time needed ... 0.011 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 3372 ( 0.0 sec)
+# of grid points (after weights+screening) ... 3346 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 3346
+Total number of batches ... 53
+Average number of points per batch ... 63
+Average number of grid points per atom ... 1673
+Average number of shells per batch ... 18.37 (83.50%)
+Average number of basis functions per batch ... 53.81 (86.80%)
+Average number of large shells per batch ... 17.09 (93.04%)
+Average number of large basis fcns per batch ... 50.72 (94.25%)
+Maximum spatial batch extension ... 17.69, 25.60, 31.36 au
+Average spatial batch extension ... 5.85, 7.28, 6.79 au
+
+Time for grid setup = 0.076 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 14.000031219
+ EX = -11.855311425
+ EC = -0.940847241
+ EX+EC = -12.796158666
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -112.3919479261 0.000000000000 0.05195249 0.00252506 0.2248715 0.7000
+ 1 -112.4203114430 -0.028363516876 0.01512398 0.00076899 0.0253808 0.7000
+ ***Turning on DIIS***
+ 2 -112.4228056846 -0.002494241595 0.02908493 0.00167874 0.0550852 0.0000
+ 3 -112.4394858682 -0.016680183588 0.01596585 0.00073494 0.0788716 0.0000
+ 4 -112.4437130289 -0.004227160687 0.00619576 0.00029032 0.0232513 0.0000
+ 5 -112.4442622640 -0.000549235070 0.00213125 0.00009137 0.0071170 0.0000
+ *** Initiating the SOSCF procedure ***
+ *** Shutting down DIIS ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 6 -112.44431258 -0.0000503142 0.000296 0.000296 0.000955 0.000033
+ *** Restarting incremental Fock matrix formation ***
+ 7 -112.44431607 -0.0000034900 0.000296 0.001029 0.000677 0.000036
+ 8 -112.44431164 0.0000044292 0.001137 0.000769 0.000526 0.000025
+ 9 -112.44431641 -0.0000047662 0.000023 0.000027 0.000038 0.000002
+ 10 -112.44431641 -0.0000000040 0.000012 0.000008 0.000014 0.000001
+ ***Gradient check signals convergence***
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 11 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-11
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 12424 ( 0.0 sec)
+# of grid points (after weights+screening) ... 12395 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 12395
+Total number of batches ... 194
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6198
+Average number of shells per batch ... 16.60 (75.45%)
+Average number of basis functions per batch ... 48.93 (78.92%)
+Average number of large shells per batch ... 15.23 (91.72%)
+Average number of large basis fcns per batch ... 45.15 (92.29%)
+Maximum spatial batch extension ... 18.86, 22.15, 22.15 au
+Average spatial batch extension ... 3.78, 4.31, 4.23 au
+
+Final grid set up in 0.1 sec
+Final integration ... done ( 0.1 sec)
+Change in XC energy ... 0.000039637
+Integrated number of electrons ... 14.000005459
+Previous integrated no of electrons ... 14.000024300
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -112.44427677 Eh -3059.76433 eV
+
+Components:
+Nuclear Repulsion : 20.32040480 Eh 552.94633 eV
+Electronic Energy : -132.76468157 Eh -3612.71065 eV
+
+One Electron Energy: -194.04532389 Eh -5280.24171 eV
+Two Electron Energy: 61.28064232 Eh 1667.53105 eV
+
+Virial components:
+Potential Energy : -223.82030092 Eh -6090.46002 eV
+Kinetic Energy : 111.37602415 Eh 3030.69569 eV
+Virial Ratio : 2.00959141
+
+
+DFT components:
+N(Alpha) : 7.000002729621 electrons
+N(Beta) : 7.000002729621 electrons
+N(Total) : 14.000005459242 electrons
+E(X) : -11.894519130896 Eh
+E(C) : -0.943206310567 Eh
+E(XC) : -12.837725441463 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -3.0042e-10 Tolerance : 1.0000e-08
+ Last MAX-Density change ... 6.0296e-06 Tolerance : 1.0000e-07
+ Last RMS-Density change ... 2.0610e-07 Tolerance : 5.0000e-09
+ Last Orbital Gradient ... 1.6709e-06 Tolerance : 1.0000e-05
+ Last Orbital Rotation ... 2.3586e-06 Tolerance : 1.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -18.722222 -509.4576
+ 1 2.0000 -9.941688 -270.5271
+ 2 2.0000 -1.014018 -27.5928
+ 3 2.0000 -0.522295 -14.2124
+ 4 2.0000 -0.408845 -11.1252
+ 5 2.0000 -0.408845 -11.1252
+ 6 2.0000 -0.343409 -9.3446
+ 7 0.0000 -0.120916 -3.2903
+ 8 0.0000 -0.120916 -3.2903
+ 9 0.0000 0.090761 2.4697
+ 10 0.0000 0.150936 4.1072
+ 11 0.0000 0.188795 5.1374
+ 12 0.0000 0.188795 5.1374
+ 13 0.0000 0.339928 9.2499
+ 14 0.0000 0.374144 10.1810
+ 15 0.0000 0.431474 11.7410
+ 16 0.0000 0.431474 11.7410
+ 17 0.0000 0.584565 15.9068
+ 18 0.0000 0.584872 15.9152
+ 19 0.0000 0.645379 17.5617
+ 20 0.0000 0.757317 20.6076
+ 21 0.0000 0.757317 20.6076
+ 22 0.0000 0.994661 27.0661
+ 23 0.0000 1.198635 32.6165
+ 24 0.0000 1.282945 34.9107
+ 25 0.0000 1.282945 34.9107
+ 26 0.0000 1.403199 38.1830
+ 27 0.0000 1.403531 38.1920
+ 28 0.0000 1.441248 39.2183
+ 29 0.0000 1.772250 48.2254
+ 30 0.0000 1.772250 48.2254
+ 31 0.0000 1.972984 53.6876
+ 32 0.0000 2.398413 65.2641
+ 33 0.0000 2.398413 65.2641
+ 34 0.0000 2.554201 69.5033
+ 35 0.0000 2.554201 69.5033
+ 36 0.0000 2.662503 72.4504
+ 37 0.0000 2.662586 72.4526
+ 38 0.0000 2.712915 73.8222
+ 39 0.0000 2.832225 77.0688
+ 40 0.0000 2.832560 77.0779
+ 41 0.0000 2.847423 77.4823
+ 42 0.0000 2.881179 78.4009
+ 43 0.0000 2.881179 78.4009
+ 44 0.0000 3.403706 92.6196
+ 45 0.0000 3.403706 92.6196
+ 46 0.0000 3.584755 97.5462
+ 47 0.0000 3.997212 108.7697
+ 48 0.0000 4.952987 134.7776
+ 49 0.0000 4.952987 134.7776
+ 50 0.0000 5.212449 141.8380
+ 51 0.0000 5.212959 141.8518
+ 52 0.0000 5.756418 156.6401
+ 53 0.0000 5.756418 156.6401
+ 54 0.0000 5.946591 161.8150
+ 55 0.0000 6.068098 165.1213
+ 56 0.0000 6.069214 165.1517
+ 57 0.0000 6.540736 177.9825
+ 58 0.0000 6.540736 177.9825
+ 59 0.0000 6.734943 183.2671
+ 60 0.0000 21.656468 589.3025
+ 61 0.0000 43.137698 1173.8364
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.063038
+ 1 O : -0.063038
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.916494 s : 3.916494
+ pz : 0.520600 p : 1.918979
+ px : 0.877778
+ py : 0.520600
+ dz2 : 0.006083 d : 0.090853
+ dxz : 0.033260
+ dyz : 0.000000
+ dx2y2 : 0.018250
+ dxy : 0.033260
+ f0 : 0.001404 f : 0.010636
+ f+1 : 0.001181
+ f-1 : 0.000234
+ f+2 : 0.002339
+ f-2 : 0.000000
+ f+3 : 0.001969
+ f-3 : 0.003509
+ 1 O s : 3.839734 s : 3.839734
+ pz : 1.433504 p : 4.197216
+ px : 1.330207
+ py : 1.433504
+ dz2 : 0.001999 d : 0.024882
+ dxz : 0.008443
+ dyz : 0.000000
+ dx2y2 : 0.005997
+ dxy : 0.008443
+ f0 : 0.000169 f : 0.001207
+ f+1 : 0.000115
+ f-1 : 0.000028
+ f+2 : 0.000281
+ f-2 : 0.000000
+ f+3 : 0.000192
+ f-3 : 0.000422
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : -0.158315
+ 1 O : 0.158315
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 3.571529 s : 3.571529
+ pz : 0.548032 p : 2.246390
+ px : 1.150325
+ py : 0.548032
+ dz2 : 0.033861 d : 0.277527
+ dxz : 0.071042
+ dyz : 0.000000
+ dx2y2 : 0.101582
+ dxy : 0.071042
+ f0 : 0.007241 f : 0.062869
+ f+1 : 0.009094
+ f-1 : 0.001207
+ f+2 : 0.012068
+ f-2 : 0.000000
+ f+3 : 0.015156
+ f-3 : 0.018103
+ 1 O s : 3.508826 s : 3.508826
+ pz : 1.353282 p : 4.280329
+ px : 1.573765
+ py : 1.353282
+ dz2 : 0.008401 d : 0.049089
+ dxz : 0.007742
+ dyz : 0.000000
+ dx2y2 : 0.025204
+ dxy : 0.007742
+ f0 : 0.000222 f : 0.003441
+ f+1 : 0.000847
+ f-1 : 0.000037
+ f+2 : 0.000370
+ f-2 : 0.000000
+ f+3 : 0.001411
+ f-3 : 0.000555
+
+
+ *****************************
+ * 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 5.9370 6.0000 0.0630 2.3873 2.3873 0.0000
+ 1 O 8.0630 8.0000 -0.0630 2.3873 2.3873 0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.3873
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 2 sec
+
+Total time .... 2.368 sec
+Sum of individual times .... 2.572 sec (108.6%)
+
+Fock matrix formation .... 2.088 sec ( 88.2%)
+ Coulomb formation .... 1.609 sec ( 77.1% of F)
+ Split-RI-J .... 1.448 sec ( 69.4% of F)
+ XC integration .... 0.446 sec ( 21.4% of F)
+ Basis function eval. .... 0.044 sec ( 9.8% of XC)
+ Density eval. .... 0.043 sec ( 9.5% of XC)
+ XC-Functional eval. .... 0.030 sec ( 6.7% of XC)
+ XC-Potential eval. .... 0.062 sec ( 14.0% of XC)
+Diagonalization .... 0.014 sec ( 0.6%)
+Density matrix formation .... 0.001 sec ( 0.0%)
+Population analysis .... 0.022 sec ( 0.9%)
+Initial guess .... 0.243 sec ( 10.2%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.006 sec ( 0.2%)
+SOSCF solution .... 0.016 sec ( 0.7%)
+Grid generation .... 0.184 sec ( 7.8%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -112.444276772258
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -0.07282 -0.00000 -0.00000
+Nuclear contribution : 0.00793 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.06489 -0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.06489
+Magnitude (Debye) : 0.16494
+
+
+Timings for individual modules:
+
+Sum of individual times ... 2.868 sec (= 0.048 min)
+GTO integral calculation ... 0.232 sec (= 0.004 min) 8.1 %
+SCF iterations ... 2.636 sec (= 0.044 min) 91.9 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 3 seconds 56 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2985078.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.14 GB
+
+average CPU usage: 7.8 %
+
diff --git a/parser/output_files/orca3.2985087.out b/parser/output_files/orca3.2985087.out
new file mode 100644
index 0000000000000000000000000000000000000000..7e2173be19975c2d6994fdcaf4da6fdd4b0dfe35
--- /dev/null
+++ b/parser/output_files/orca3.2985087.out
@@ -0,0 +1,663 @@
+
+ *****************
+ * O R C A *
+ *****************
+
+ --- An Ab Initio, DFT and Semiempirical electronic structure package ---
+
+ #######################################################
+ # -***- #
+ # Department of molecular theory and spectroscopy #
+ # Directorship: Frank Neese #
+ # Max Planck Institute for Chemical Energy Conversion #
+ # D-45470 Muelheim/Ruhr #
+ # Germany #
+ # #
+ # All rights reserved #
+ # -***- #
+ #######################################################
+
+
+ Program Version 3.0.3 - RELEASE -
+
+
+ With contributions from (in alphabetic order):
+ Ute Becker : Parallelization
+ Dmytro Bykov : SCF Hessian
+ Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI
+ Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods
+ Dimitrios Liakos : Extrapolation schemes; parallel MDCI
+ Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3
+ Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density
+ Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian
+ Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS
+ Christoph Reimann : Effective Core Potentials
+ Michael Roemelt : Restricted open shell CIS
+ Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD
+ Barbara Sandhoefer : DKH picture change effects
+ Igor Schapiro : Molecular dynamics
+ Kantharuban Sivalingam : CASSCF convergence, NEVPT2
+ Boris Wezisla : Elementary symmetry handling
+ Frank Wennmohs : Technical directorship
+
+
+ We gratefully acknowledge several colleagues who have allowed us to
+ interface, adapt or use parts of their codes:
+ Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization,
+ DFT functionals, gCP
+ Ed Valeev : LibInt (2-el integral package), F12 methods
+ Garnet Chan, S. Sharma, R. Olivares : DMRG
+ Ulf Ekstrom : XCFun DFT Library
+ Mihaly Kallay : mrcc (arbitrary order and MRCC methods)
+ Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model)
+ Frank Weinhold : gennbo (NPA and NBO analysis)
+ Christopher J. Cramer and Donald G. Truhlar : smd solvation model
+
+
+ Your calculation uses the libint2 library for the computation of 2-el integrals
+ For citations please refer to: http://libint.valeyev.net
+
+ This ORCA versions uses:
+ CBLAS interface : Fast vector & matrix operations
+ LAPACKE interface : Fast linear algebra routines
+
+
+Your calculation utilizes the basis: Ahlrichs-TZV
+Cite in your paper:
+H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
+
+The def2-TZV basis will be loaded
+Cite in your paper:
+ F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297.
+
+================================================================================
+ WARNINGS
+ Please study these warnings very carefully!
+================================================================================
+Now building the actual basis set
+
+
+INFO : the flag for use of LIBINT has been found!
+
+================================================================================
+ INPUT FILE
+================================================================================
+NAME = orca.inp
+| 1> ! B3LYP/G def2-TZVP
+| 2> #
+| 3> %maxcore 1024
+| 4> #
+| 5> *xyz 0 1
+| 6> C 0.000000 0.000000 0.000000
+| 7> O 1.250000 0.000000 0.000000
+| 8> *
+| 9>
+| 10> ****END OF INPUT****
+================================================================================
+
+ ****************************
+ * Single Point Calculation *
+ ****************************
+
+---------------------------------
+CARTESIAN COORDINATES (ANGSTROEM)
+---------------------------------
+ C 0.000000 0.000000 0.000000
+ O 1.250000 0.000000 0.000000
+
+----------------------------
+CARTESIAN COORDINATES (A.U.)
+----------------------------
+ NO LB ZA FRAG MASS X Y Z
+ 0 C 6.0000 0 12.011 0.000000000000000 0.000000000000000 0.000000000000000
+ 1 O 8.0000 0 15.999 2.362157667401565 0.000000000000000 0.000000000000000
+
+--------------------------------
+INTERNAL COORDINATES (ANGSTROEM)
+--------------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 1.250000 0.000 0.000
+
+---------------------------
+INTERNAL COORDINATES (A.U.)
+---------------------------
+ C 0 0 0 0.000000 0.000 0.000
+ O 1 0 0 2.362158 0.000 0.000
+
+---------------------
+BASIS SET INFORMATION
+---------------------
+There are 2 groups of distinct atoms
+
+ Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+ Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1}
+
+Atom 0C basis set group => 1
+Atom 1O basis set group => 2
+------------------------------------------------------------------------------
+ ORCA GTO INTEGRAL CALCULATION
+------------------------------------------------------------------------------
+
+ BASIS SET STATISTICS AND STARTUP INFO
+
+ # of primitive gaussian shells ... 40
+ # of primitive gaussian functions ... 92
+ # of contracted shell ... 22
+ # of contracted basis functions ... 62
+ Highest angular momentum ... 3
+ Maximum contraction depth ... 6
+ Integral package used ... LIBINT
+ Integral threshhold Thresh ... 1.000e-10
+ Primitive cut-off TCut ... 1.000e-11
+
+
+ INTEGRAL EVALUATION
+
+ One electron integrals ... done
+ Pre-screening matrix ... done
+ Shell pair data ... done ( 0.000 sec)
+
+-------------------------------------------------------------------------------
+ ORCA SCF
+-------------------------------------------------------------------------------
+
+------------
+SCF SETTINGS
+------------
+Hamiltonian:
+ Density Functional Method .... DFT(GTOs)
+ Exchange Functional Exchange .... B88
+ X-Alpha parameter XAlpha .... 0.666667
+ Becke's b parameter XBeta .... 0.004200
+ Correlation Functional Correlation .... LYP
+ LDA part of GGA corr. LDAOpt .... VWN-3
+ Gradients option PostSCFGGA .... off
+ Hybrid DFT is turned on
+ Fraction HF Exchange ScalHFX .... 0.200000
+ Scaling of DF-GGA-X ScalDFX .... 0.720000
+ Scaling of DF-GGA-C ScalDFC .... 0.810000
+ Scaling of DF-LDA-C ScalLDAC .... 1.000000
+ Perturbative correction .... 0.000000
+ NL short-range parameter .... 4.800000
+
+
+General Settings:
+ Integral files IntName .... orca
+ Hartree-Fock type HFTyp .... RHF
+ Total Charge Charge .... 0
+ Multiplicity Mult .... 1
+ Number of Electrons NEL .... 14
+ Basis Dimension Dim .... 62
+ Nuclear Repulsion ENuc .... 20.3204047987 Eh
+
+Convergence Acceleration:
+ 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
+ Newton-Raphson CNVNR .... off
+ SOSCF CNVSOSCF .... on
+ Start iteration SOSCFMaxIt .... 150
+ Startup grad/error SOSCFStart .... 0.003300
+ 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
+ Fernandez-Rico CNVRico .... off
+
+SCF Procedure:
+ Maximum # iterations MaxIter .... 125
+ SCF integral mode SCFMode .... Direct
+ Integral package .... LIBINT
+ Reset frequeny DirectResetFreq .... 20
+ Integral Threshold Thresh .... 1.000e-10 Eh
+ Primitive CutOff TCut .... 1.000e-11 Eh
+
+Convergence Tolerance:
+ Convergence Check Mode ConvCheckMode .... Total+1el-Energy
+ Energy Change TolE .... 1.000e-06 Eh
+ 1-El. energy change .... 1.000e-03 Eh
+ Orbital Gradient TolG .... 5.000e-05
+ Orbital Rotation angle TolX .... 5.000e-05
+ DIIS Error TolErr .... 1.000e-06
+
+
+Diagonalization of the overlap matrix:
+Smallest eigenvalue ... 1.785e-03
+Time for diagonalization ... 0.040 sec
+Threshold for overlap eigenvalues ... 1.000e-08
+Number of eigenvalues below threshold ... 0
+Time for construction of square roots ... 0.006 sec
+Total time needed ... 0.046 sec
+
+-------------------
+DFT GRID GENERATION
+-------------------
+
+General Integration Accuracy IntAcc ... 4.340
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-110
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 3372 ( 0.0 sec)
+# of grid points (after weights+screening) ... 3346 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.0 sec
+Reduced shell lists constructed in 0.0 sec
+
+Total number of grid points ... 3346
+Total number of batches ... 53
+Average number of points per batch ... 63
+Average number of grid points per atom ... 1673
+Average number of shells per batch ... 18.13 (82.41%)
+Average number of basis functions per batch ... 53.17 (85.75%)
+Average number of large shells per batch ... 17.02 (93.87%)
+Average number of large basis fcns per batch ... 50.46 (94.91%)
+Maximum spatial batch extension ... 17.69, 25.60, 31.36 au
+Average spatial batch extension ... 5.85, 7.28, 6.79 au
+
+Time for grid setup = 0.034 sec
+
+------------------------------
+INITIAL GUESS: MODEL POTENTIAL
+------------------------------
+Loading Hartree-Fock densities ... done
+Calculating cut-offs ... done
+Setting up the integral package ... done
+Initializing the effective Hamiltonian ... done
+Starting the Coulomb interaction ... done ( 0.0 sec)
+Reading the grid ... done
+Mapping shells ... done
+Starting the XC term evaluation ... done ( 0.0 sec)
+ promolecular density results
+ # of electrons = 14.000031092
+ EX = -13.194531918
+ EC = -0.479522803
+ EX+EC = -13.674054720
+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 ( 0.2 sec)
+ ------------------
+--------------
+SCF ITERATIONS
+--------------
+ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp
+ *** Starting incremental Fock matrix formation ***
+ 0 -113.2743733027 0.000000000000 0.05165973 0.00232623 0.2503325 0.7000
+ 1 -113.3080231916 -0.033649888850 0.02151426 0.00091516 0.0517460 0.7000
+ ***Turning on DIIS***
+ 2 -113.3126658760 -0.004642684402 0.02345701 0.00093232 0.0367385 0.0000
+ 3 -113.3354105639 -0.022744687940 0.01095402 0.00039135 0.0169426 0.0000
+ 4 -113.3357204644 -0.000309900482 0.00222065 0.00012952 0.0062880 0.0000
+ *** Initiating the SOSCF procedure ***
+ *** Shutting down DIIS ***
+ *** Re-Reading the Fockian ***
+ *** Removing any level shift ***
+ITER Energy Delta-E Grad Rot Max-DP RMS-DP
+ 5 -113.33575294 -0.0000324735 0.000508 0.000508 0.001235 0.000045
+ *** Restarting incremental Fock matrix formation ***
+ 6 -113.33575509 -0.0000021563 0.000190 0.000246 0.000596 0.000024
+ 7 -113.33575504 0.0000000574 0.000284 0.000335 0.000231 0.000013
+ **** Energy Check signals convergence ****
+ ***Rediagonalizing the Fockian in SOSCF/NRSCF***
+
+ *****************************************************
+ * SUCCESS *
+ * SCF CONVERGED AFTER 8 CYCLES *
+ *****************************************************
+
+Setting up the final grid:
+
+General Integration Accuracy IntAcc ... 4.670
+Radial Grid Type RadialGrid ... Gauss-Chebyshev
+Angular Grid (max. acc.) AngularGrid ... Lebedev-302
+Angular grid pruning method GridPruning ... 3 (G Style)
+Weight generation scheme WeightScheme... Becke
+Basis function cutoff BFCut ... 1.0000e-10
+Integration weight cutoff WCut ... 1.0000e-14
+Grids for H and He will be reduced by one unit
+
+# of grid points (after initial pruning) ... 12424 ( 0.0 sec)
+# of grid points (after weights+screening) ... 12395 ( 0.0 sec)
+nearest neighbour list constructed ... 0.0 sec
+Grid point re-assignment to atoms done ... 0.0 sec
+Grid point division into batches done ... 0.1 sec
+Reduced shell lists constructed in 0.1 sec
+
+Total number of grid points ... 12395
+Total number of batches ... 194
+Average number of points per batch ... 63
+Average number of grid points per atom ... 6198
+Average number of shells per batch ... 16.37 (74.43%)
+Average number of basis functions per batch ... 48.36 (78.01%)
+Average number of large shells per batch ... 14.98 (91.51%)
+Average number of large basis fcns per batch ... 44.62 (92.25%)
+Maximum spatial batch extension ... 18.86, 22.15, 22.15 au
+Average spatial batch extension ... 3.78, 4.31, 4.23 au
+
+Final grid set up in 0.2 sec
+Final integration ... done ( 0.1 sec)
+Change in XC energy ... 0.000025344
+Integrated number of electrons ... 14.000005402
+Previous integrated no of electrons ... 14.000029069
+
+----------------
+TOTAL SCF ENERGY
+----------------
+
+Total Energy : -113.33572997 Eh -3084.02200 eV
+
+Components:
+Nuclear Repulsion : 20.32040480 Eh 552.94633 eV
+Electronic Energy : -133.65613477 Eh -3636.96833 eV
+
+One Electron Energy: -194.18053441 Eh -5283.92097 eV
+Two Electron Energy: 60.52439964 Eh 1646.95264 eV
+
+Virial components:
+Potential Energy : -225.75945110 Eh -6143.22698 eV
+Kinetic Energy : 112.42372113 Eh 3059.20498 eV
+Virial Ratio : 2.00811225
+
+
+DFT components:
+N(Alpha) : 7.000002701104 electrons
+N(Beta) : 7.000002701104 electrons
+N(Total) : 14.000005402207 electrons
+E(X) : -10.529046677170 Eh
+E(C) : -0.620395541943 Eh
+E(XC) : -11.149442219112 Eh
+
+---------------
+SCF CONVERGENCE
+---------------
+
+ Last Energy change ... -2.7694e-07 Tolerance : 1.0000e-06
+ Last MAX-Density change ... 2.1656e-04 Tolerance : 1.0000e-05
+ Last RMS-Density change ... 9.9084e-06 Tolerance : 1.0000e-06
+ Last Orbital Gradient ... 9.6263e-05 Tolerance : 5.0000e-05
+ Last Orbital Rotation ... 1.4814e-04 Tolerance : 5.0000e-05
+
+ **** THE GBW FILE WAS UPDATED (orca.gbw) ****
+ **** DENSITY FILE WAS UPDATED (orca.scfp.tmp) ****
+ **** ENERGY FILE WAS UPDATED (orca.en.tmp) ****
+----------------
+ORBITAL ENERGIES
+----------------
+
+ NO OCC E(Eh) E(eV)
+ 0 2.0000 -19.241520 -523.5884
+ 1 2.0000 -10.335437 -281.2415
+ 2 2.0000 -1.107036 -30.1240
+ 3 2.0000 -0.583613 -15.8809
+ 4 2.0000 -0.445983 -12.1358
+ 5 2.0000 -0.445983 -12.1358
+ 6 2.0000 -0.395032 -10.7494
+ 7 0.0000 -0.079512 -2.1636
+ 8 0.0000 -0.079512 -2.1636
+ 9 0.0000 0.108268 2.9461
+ 10 0.0000 0.165180 4.4948
+ 11 0.0000 0.210715 5.7339
+ 12 0.0000 0.210715 5.7339
+ 13 0.0000 0.367819 10.0089
+ 14 0.0000 0.428956 11.6725
+ 15 0.0000 0.467913 12.7326
+ 16 0.0000 0.467913 12.7326
+ 17 0.0000 0.631368 17.1804
+ 18 0.0000 0.631698 17.1894
+ 19 0.0000 0.681768 18.5518
+ 20 0.0000 0.807061 21.9612
+ 21 0.0000 0.807061 21.9612
+ 22 0.0000 1.049589 28.5608
+ 23 0.0000 1.245894 33.9025
+ 24 0.0000 1.354182 36.8492
+ 25 0.0000 1.354182 36.8492
+ 26 0.0000 1.474784 40.1309
+ 27 0.0000 1.474976 40.1361
+ 28 0.0000 1.498340 40.7719
+ 29 0.0000 1.842655 50.1412
+ 30 0.0000 1.842655 50.1412
+ 31 0.0000 2.055046 55.9206
+ 32 0.0000 2.504429 68.1490
+ 33 0.0000 2.504429 68.1490
+ 34 0.0000 2.623804 71.3973
+ 35 0.0000 2.623804 71.3973
+ 36 0.0000 2.740178 74.5640
+ 37 0.0000 2.740217 74.5651
+ 38 0.0000 2.799765 76.1855
+ 39 0.0000 2.906855 79.0996
+ 40 0.0000 2.907330 79.1125
+ 41 0.0000 2.929762 79.7229
+ 42 0.0000 2.958192 80.4965
+ 43 0.0000 2.958192 80.4965
+ 44 0.0000 3.486266 94.8661
+ 45 0.0000 3.486266 94.8661
+ 46 0.0000 3.672800 99.9420
+ 47 0.0000 4.092841 111.3719
+ 48 0.0000 5.063740 137.7914
+ 49 0.0000 5.063740 137.7914
+ 50 0.0000 5.324097 144.8760
+ 51 0.0000 5.324099 144.8761
+ 52 0.0000 5.871834 159.7807
+ 53 0.0000 5.871834 159.7807
+ 54 0.0000 6.064510 165.0237
+ 55 0.0000 6.195121 168.5778
+ 56 0.0000 6.195398 168.5853
+ 57 0.0000 6.664051 181.3380
+ 58 0.0000 6.664051 181.3380
+ 59 0.0000 6.862076 186.7266
+ 60 0.0000 21.746660 591.7567
+ 61 0.0000 43.283943 1177.8160
+
+ ********************************
+ * MULLIKEN POPULATION ANALYSIS *
+ ********************************
+
+-----------------------
+MULLIKEN ATOMIC CHARGES
+-----------------------
+ 0 C : 0.131793
+ 1 O : -0.131793
+Sum of atomic charges: -0.0000000
+
+--------------------------------
+MULLIKEN REDUCED ORBITAL CHARGES
+--------------------------------
+ 0 C s : 3.886668 s : 3.886668
+ pz : 0.498237 p : 1.881149
+ px : 0.884675
+ py : 0.498237
+ dz2 : 0.005763 d : 0.089706
+ dxz : 0.033327
+ dyz : 0.000000
+ dx2y2 : 0.017289
+ dxy : 0.033327
+ f0 : 0.001426 f : 0.010684
+ f+1 : 0.001154
+ f-1 : 0.000238
+ f+2 : 0.002378
+ f-2 : 0.000000
+ f+3 : 0.001923
+ f-3 : 0.003566
+ 1 O s : 3.841937 s : 3.841937
+ pz : 1.455195 p : 4.260929
+ px : 1.350538
+ py : 1.455195
+ dz2 : 0.002399 d : 0.027488
+ dxz : 0.008947
+ dyz : 0.000000
+ dx2y2 : 0.007196
+ dxy : 0.008947
+ f0 : 0.000184 f : 0.001439
+ f+1 : 0.000172
+ f-1 : 0.000030
+ f+2 : 0.000306
+ f-2 : 0.000000
+ f+3 : 0.000287
+ f-3 : 0.000459
+
+
+ *******************************
+ * LOEWDIN POPULATION ANALYSIS *
+ *******************************
+
+----------------------
+LOEWDIN ATOMIC CHARGES
+----------------------
+ 0 C : -0.125712
+ 1 O : 0.125712
+
+-------------------------------
+LOEWDIN REDUCED ORBITAL CHARGES
+-------------------------------
+ 0 C s : 3.564129 s : 3.564129
+ pz : 0.528600 p : 2.216538
+ px : 1.159339
+ py : 0.528600
+ dz2 : 0.033413 d : 0.280434
+ dxz : 0.073392
+ dyz : 0.000000
+ dx2y2 : 0.100238
+ dxy : 0.073392
+ f0 : 0.007536 f : 0.064612
+ f+1 : 0.009157
+ f-1 : 0.001256
+ f+2 : 0.012560
+ f-2 : 0.000000
+ f+3 : 0.015262
+ f-3 : 0.018840
+ 1 O s : 3.510270 s : 3.510270
+ pz : 1.369828 p : 4.311774
+ px : 1.572117
+ py : 1.369828
+ dz2 : 0.008447 d : 0.048842
+ dxz : 0.007527
+ dyz : 0.000000
+ dx2y2 : 0.025342
+ dxy : 0.007527
+ f0 : 0.000209 f : 0.003401
+ f+1 : 0.000858
+ f-1 : 0.000035
+ f+2 : 0.000348
+ f-2 : 0.000000
+ f+3 : 0.001429
+ f-3 : 0.000522
+
+
+ *****************************
+ * 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 5.8682 6.0000 0.1318 2.3543 2.3543 0.0000
+ 1 O 8.1318 8.0000 -0.1318 2.3543 2.3543 -0.0000
+
+ Mayer bond orders larger than 0.1
+B( 0-C , 1-O ) : 2.3543
+
+-------
+TIMINGS
+-------
+
+Total SCF time: 0 days 0 hours 0 min 3 sec
+
+Total time .... 3.859 sec
+Sum of individual times .... 3.853 sec ( 99.9%)
+
+Fock matrix formation .... 3.346 sec ( 86.7%)
+ Coulomb formation .... 2.816 sec ( 84.1% of F)
+ XC integration .... 0.462 sec ( 13.8% of F)
+ Basis function eval. .... 0.072 sec ( 15.6% of XC)
+ Density eval. .... 0.053 sec ( 11.5% of XC)
+ XC-Functional eval. .... 0.042 sec ( 9.0% of XC)
+ XC-Potential eval. .... 0.108 sec ( 23.3% of XC)
+Diagonalization .... 0.012 sec ( 0.3%)
+Density matrix formation .... 0.000 sec ( 0.0%)
+Population analysis .... 0.013 sec ( 0.3%)
+Initial guess .... 0.174 sec ( 4.5%)
+Orbital Transformation .... 0.000 sec ( 0.0%)
+Orbital Orthonormalization .... 0.000 sec ( 0.0%)
+DIIS solution .... 0.003 sec ( 0.1%)
+SOSCF solution .... 0.025 sec ( 0.6%)
+Grid generation .... 0.280 sec ( 7.3%)
+
+------------------------- --------------------
+FINAL SINGLE POINT ENERGY -113.335729969430
+------------------------- --------------------
+
+
+ ***************************************
+ * ORCA property calculations *
+ ***************************************
+
+ ---------------------
+ Active property flags
+ ---------------------
+ (+) Dipole Moment
+
+
+------------------------------------------------------------------------------
+ ORCA ELECTRIC PROPERTIES CALCULATION
+------------------------------------------------------------------------------
+
+Dipole Moment Calculation ... on
+Quadrupole Moment Calculation ... off
+Polarizability Calculation ... off
+GBWName ... orca.gbw
+Electron density file ... orca.scfp.tmp
+
+-------------
+DIPOLE MOMENT
+-------------
+ X Y Z
+Electronic contribution: -0.14363 -0.00000 -0.00000
+Nuclear contribution : 0.00793 0.00000 0.00000
+ -----------------------------------------
+Total Dipole Moment : -0.13570 -0.00000 -0.00000
+ -----------------------------------------
+Magnitude (a.u.) : 0.13570
+Magnitude (Debye) : 0.34492
+
+
+Timings for individual modules:
+
+Sum of individual times ... 4.418 sec (= 0.074 min)
+GTO integral calculation ... 0.302 sec (= 0.005 min) 6.8 %
+SCF iterations ... 4.117 sec (= 0.069 min) 93.2 %
+ ****ORCA TERMINATED NORMALLY****
+TOTAL RUN TIME: 0 days 0 hours 0 minutes 4 seconds 624 msec
+
+
+------------------------------------------------------
+Statistics for LoadLeveler job ll1-ib0.2985087.0:
+
+number of nodes: 1
+number of MPI tasks: 8
+number of OpenMP threads per task: 1
+
+memory consumption (high water mark): 0.24 GB
+
+average CPU usage: 8.0 %
+