***************** * 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 - 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 SCALAPACK package : Parallel 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 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 WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 13CHDradical.inp | 1> # 13CHD radical vibrations | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %freq | 9> restart true | 10> end | 11> | 12> %scf | 13> SOSCFStart 0.00033 | 14> end | 15> | 16> %MaxCore 4000 | 17> | 18> * xyz 0 2 | 19> C -1.69947068078923 1.04249997389774 0.00741030059496 | 20> C -1.62625396705170 -0.42505278627529 -0.20961515751269 newGTO "def2-TZVPP" end | 21> C -0.36952850300712 1.70342604440365 0.08552852389772 | 22> C 0.79511671230563 0.99913488980082 -0.03641371736456 | 23> C 0.79231805661082 -0.39879044651310 -0.24295827971364 | 24> C -0.44317968109250 -1.08420004716943 -0.32486230766656 | 25> H -2.29619616558722 1.26497462325190 0.92013067825229 | 26> H -2.31917526189092 1.51627267542481 -0.78639220063090 | 27> H -2.56251127292171 -0.97117199863402 -0.27629864349614 | 28> H -0.34397385593240 2.78461314092502 0.24804330964433 | 29> H 1.75158986539476 1.52653257213676 0.02756650936171 | 30> H 1.73300811042402 -0.94406501163138 -0.33959692235978 | 31> H -0.44574335646243 -2.16617362961749 -0.48654209300673 | 32> * | 33> | 34> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.699471 1.042500 0.007410 C -1.626254 -0.425053 -0.209615 C -0.369529 1.703426 0.085529 C 0.795117 0.999135 -0.036414 C 0.792318 -0.398790 -0.242958 C -0.443180 -1.084200 -0.324862 H -2.296196 1.264975 0.920131 H -2.319175 1.516273 -0.786392 H -2.562511 -0.971172 -0.276299 H -0.343974 2.784613 0.248043 H 1.751590 1.526533 0.027567 H 1.733008 -0.944065 -0.339597 H -0.445743 -2.166174 -0.486542 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.211534159320349 1.970039445286782 0.014003438694508 1 C 6.0000 0 12.011 -3.073174621930708 -0.803233358520460 -0.396115241217750 2 C 6.0000 0 12.011 -0.698307669361352 3.219008713311680 0.161625486805230 3 C 6.0000 0 12.011 1.502552830761494 1.888091312569139 -0.068811953337031 4 C 6.0000 0 12.011 1.497264137955164 -0.753604728733930 -0.459124610627415 5 C 6.0000 0 12.011 -0.837488225383383 -2.048841163534726 -0.613900792723465 6 H 1.0000 0 1.008 -4.339181902719940 2.390455604306305 1.738794989316039 7 H 1.0000 0 1.008 -4.382606101538935 2.865340100900959 -1.486065893044056 8 H 1.0000 0 1.008 -4.842444520907968 -1.835249106351242 -0.522128767381647 9 H 1.0000 0 1.008 -0.650016384941120 5.262156225266551 0.468733924579212 10 H 1.0000 0 1.008 3.310025144548085 2.884728495848864 0.052093153161808 11 H 1.0000 0 1.008 3.274910716565757 -1.784024324600489 -0.641745179182503 12 H 1.0000 0 1.008 -0.842332869728830 -4.093474918499225 -0.919431308407562 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.485319 0.000 0.000 C 1 2 0 1.487169 113.747 0.000 C 3 1 2 1.366490 121.900 0.075 C 4 3 1 1.413104 121.414 359.962 C 2 1 3 1.359199 122.306 359.940 H 1 2 3 1.112940 110.106 235.569 H 1 2 3 1.112932 110.111 124.327 H 2 1 3 1.085942 117.604 179.988 H 3 1 2 1.093631 117.909 180.221 H 4 3 1 1.094113 119.433 180.004 H 5 4 3 1.091587 120.357 179.902 H 6 2 1 1.093990 119.348 180.151 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.806846 0.000 0.000 C 1 2 0 2.810342 113.747 0.000 C 3 1 2 2.582292 121.900 0.075 C 4 3 1 2.670380 121.414 359.962 C 2 1 3 2.568514 122.306 359.940 H 1 2 3 2.103151 110.106 235.569 H 1 2 3 2.103136 110.111 124.327 H 2 1 3 2.052133 117.604 179.988 H 3 1 2 2.066664 117.909 180.221 H 4 3 1 2.067573 119.433 180.004 H 5 4 3 2.062800 120.357 179.902 H 6 2 1 2.067341 119.348 180.151 --------------------- 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 C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 2 Atom 2C basis set group => 1 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6H basis set group => 3 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9H basis set group => 3 Atom 10H basis set group => 3 Atom 11H basis set group => 3 Atom 12H basis set group => 3 ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 115 # of primitive gaussian functions ... 215 # of contracted shell ... 62 # of contracted basis functions ... 136 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 ( 0.001 sec) ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX 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 .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... 13CHDradical Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 43 Basis Dimension Dim .... 136 Nuclear Repulsion ENuc .... 210.3061758082 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 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 .... 0.000330 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 .... 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 ... 5.689e-04 Time for diagonalization ... 0.007 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 ... 0.018 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) ... 15494 ( 0.0 sec) # of grid points (after weights+screening) ... 14494 ( 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 ... 14494 Total number of batches ... 234 Average number of points per batch ... 61 Average number of grid points per atom ... 1115 Average number of shells per batch ... 51.00 (82.26%) Average number of basis functions per batch ... 115.60 (85.00%) Average number of large shells per batch ... 46.10 (90.39%) Average number of large basis fcns per batch ... 102.90 (89.01%) Maximum spatial batch extension ... 1.86, 2.05, 2.44 au Average spatial batch extension ... 0.06, 0.06, 0.07 au Time for grid setup = 0.079 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 = 43.001056206 EX = -28.649307134 EC = -1.401962971 EX+EC = -30.051270106 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] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -232.0798971925 0.000000000000 0.00754585 0.00032055 0.0905682 0.054435139 1 -232.1011695017 -0.021272309247 0.00580287 0.00025900 0.0815270 0.044963033 2 -232.1131283605 -0.011958858783 0.01182314 0.00042181 0.0644140 0.036247293 3 -232.1274940542 -0.014365693691 0.01730961 0.00067955 0.0381500 0.022199659 4 -232.1367797406 -0.009285686463 0.00309298 0.00009420 0.0025347 0.001512221 5 -232.1368705787 -0.000090838094 0.00137924 0.00003296 0.0008985 0.000695528 6 -232.1368763353 -0.000005756539 0.00058899 0.00001926 0.0006280 0.000619903 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 7 -232.13688536 -0.0000090251 0.000263 0.000263 0.000376 0.000009 *** Restarting incremental Fock matrix formation *** 8 -232.13688582 -0.0000004564 0.000290 0.001201 0.000814 0.000013 9 -232.13688434 0.0000014770 0.000506 0.000716 0.000399 0.000008 10 -232.13688655 -0.0000022108 0.000055 0.000199 0.000118 0.000003 11 -232.13688650 0.0000000543 0.000082 0.000136 0.000071 0.000002 12 -232.13688662 -0.0000001253 0.000014 0.000081 0.000027 0.000001 13 -232.13688662 0.0000000009 0.000017 0.000046 0.000018 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 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) ... 61030 ( 0.0 sec) # of grid points (after weights+screening) ... 56300 ( 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 0.2 sec Total number of grid points ... 56300 Total number of batches ... 884 Average number of points per batch ... 63 Average number of grid points per atom ... 4331 Average number of shells per batch ... 54.15 (87.34%) Average number of basis functions per batch ... 123.00 (90.44%) Average number of large shells per batch ... 48.12 (88.86%) Average number of large basis fcns per batch ... 108.85 (88.49%) Maximum spatial batch extension ... 1.67, 1.65, 1.72 au Average spatial batch extension ... 0.04, 0.04, 0.04 au Final grid set up in 0.3 sec Final integration ... done ( 0.4 sec) Change in XC energy ... 0.000002745 Integrated number of electrons ... 42.999990267 Previous integrated no of electrons ... 43.002826370 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -232.13688388 Eh -6316.76575 eV Components: Nuclear Repulsion : 210.30617581 Eh 5722.72198 eV Electronic Energy : -442.44305969 Eh -12039.48773 eV One Electron Energy: -728.37527310 Eh -19820.09882 eV Two Electron Energy: 285.93221341 Eh 7780.61109 eV Virial components: Potential Energy : -462.17653839 Eh -12576.46298 eV Kinetic Energy : 230.03965451 Eh 6259.69724 eV Virial Ratio : 2.00911682 DFT components: N(Alpha) : 21.999995815440 electrons N(Beta) : 20.999994451339 electrons N(Total) : 42.999990266780 electrons E(X) : -29.026689271547 Eh E(C) : -1.660342323178 Eh E(XC) : -30.687031594725 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.1351e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 6.1479e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5637e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.4078e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.0053e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (13CHDradical.gbw) **** **** DENSITY FILE WAS UPDATED (13CHDradical.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (13CHDradical.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate 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 : 0.773695 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.023695 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.056558 -273.6529 1 1.0000 -10.048983 -273.4467 2 1.0000 -10.044965 -273.3374 3 1.0000 -10.043224 -273.2900 4 1.0000 -10.042598 -273.2730 5 1.0000 -10.036435 -273.1053 6 1.0000 -0.812984 -22.1224 7 1.0000 -0.715144 -19.4601 8 1.0000 -0.712910 -19.3993 9 1.0000 -0.591732 -16.1018 10 1.0000 -0.563899 -15.3445 11 1.0000 -0.493660 -13.4332 12 1.0000 -0.441885 -12.0243 13 1.0000 -0.422737 -11.5033 14 1.0000 -0.416706 -11.3391 15 1.0000 -0.397838 -10.8257 16 1.0000 -0.385948 -10.5022 17 1.0000 -0.330080 -8.9819 18 1.0000 -0.314109 -8.5474 19 1.0000 -0.311246 -8.4694 20 1.0000 -0.256700 -6.9852 21 1.0000 -0.152563 -4.1514 22 0.0000 -0.016567 -0.4508 23 0.0000 0.047627 1.2960 24 0.0000 0.074540 2.0283 25 0.0000 0.077566 2.1107 26 0.0000 0.092212 2.5092 27 0.0000 0.113934 3.1003 28 0.0000 0.119142 3.2420 29 0.0000 0.131807 3.5867 30 0.0000 0.146477 3.9858 31 0.0000 0.177267 4.8237 32 0.0000 0.216761 5.8984 33 0.0000 0.233638 6.3576 34 0.0000 0.251686 6.8487 35 0.0000 0.262163 7.1338 36 0.0000 0.279827 7.6145 37 0.0000 0.292015 7.9461 38 0.0000 0.305383 8.3099 39 0.0000 0.399332 10.8664 40 0.0000 0.440359 11.9828 41 0.0000 0.454719 12.3735 42 0.0000 0.459489 12.5033 43 0.0000 0.464446 12.6382 44 0.0000 0.476869 12.9763 45 0.0000 0.526236 14.3196 46 0.0000 0.526537 14.3278 47 0.0000 0.557500 15.1703 48 0.0000 0.560517 15.2524 49 0.0000 0.573073 15.5941 50 0.0000 0.577363 15.7108 51 0.0000 0.612104 16.6562 52 0.0000 0.618291 16.8246 53 0.0000 0.627782 17.0828 54 0.0000 0.637169 17.3382 55 0.0000 0.654838 17.8190 56 0.0000 0.664455 18.0807 57 0.0000 0.692143 18.8342 58 0.0000 0.709204 19.2984 59 0.0000 0.725355 19.7379 60 0.0000 0.746658 20.3176 61 0.0000 0.754557 20.5325 62 0.0000 0.768356 20.9080 63 0.0000 0.778397 21.1813 64 0.0000 0.795457 21.6455 65 0.0000 0.836849 22.7718 66 0.0000 0.925345 25.1799 67 0.0000 0.967389 26.3240 68 0.0000 1.069888 29.1131 69 0.0000 1.127525 30.6815 70 0.0000 1.160299 31.5733 71 0.0000 1.178009 32.0553 72 0.0000 1.232845 33.5474 73 0.0000 1.247897 33.9570 74 0.0000 1.308305 35.6008 75 0.0000 1.323543 36.0154 76 0.0000 1.365538 37.1582 77 0.0000 1.465290 39.8726 78 0.0000 1.484284 40.3894 79 0.0000 1.516201 41.2579 80 0.0000 1.631923 44.4069 81 0.0000 1.644397 44.7463 82 0.0000 1.662800 45.2471 83 0.0000 1.695740 46.1434 84 0.0000 1.699012 46.2325 85 0.0000 1.740765 47.3686 86 0.0000 1.759340 47.8741 87 0.0000 1.764145 48.0048 88 0.0000 1.806708 49.1630 89 0.0000 1.835986 49.9597 90 0.0000 1.844277 50.1853 91 0.0000 1.850102 50.3438 92 0.0000 1.900899 51.7261 93 0.0000 1.905366 51.8476 94 0.0000 1.933673 52.6179 95 0.0000 1.956057 53.2270 96 0.0000 1.988251 54.1031 97 0.0000 1.988897 54.1206 98 0.0000 2.011208 54.7277 99 0.0000 2.048580 55.7447 100 0.0000 2.094299 56.9888 101 0.0000 2.111585 57.4592 102 0.0000 2.144478 58.3542 103 0.0000 2.194947 59.7275 104 0.0000 2.237518 60.8860 105 0.0000 2.245386 61.1001 106 0.0000 2.310447 62.8705 107 0.0000 2.320523 63.1446 108 0.0000 2.352690 64.0199 109 0.0000 2.404505 65.4299 110 0.0000 2.413581 65.6769 111 0.0000 2.503997 68.1372 112 0.0000 2.529797 68.8393 113 0.0000 2.565242 69.8038 114 0.0000 2.701252 73.5048 115 0.0000 2.710439 73.7548 116 0.0000 2.745857 74.7186 117 0.0000 2.775477 75.5246 118 0.0000 2.789595 75.9087 119 0.0000 2.905002 79.0491 120 0.0000 2.971715 80.8645 121 0.0000 3.023853 82.2832 122 0.0000 3.077769 83.7503 123 0.0000 3.117690 84.8367 124 0.0000 3.175579 86.4119 125 0.0000 3.250091 88.4395 126 0.0000 3.297874 89.7397 127 0.0000 3.325290 90.4857 128 0.0000 3.334962 90.7489 129 0.0000 3.445862 93.7667 130 0.0000 3.454275 93.9956 131 0.0000 3.572777 97.2202 132 0.0000 3.784576 102.9835 133 0.0000 3.949308 107.4661 134 0.0000 4.223883 114.9377 135 0.0000 21.929472 596.7313 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.057256 -273.6719 1 1.0000 -10.045327 -273.3473 2 1.0000 -10.044543 -273.3259 3 1.0000 -10.043897 -273.3083 4 1.0000 -10.038420 -273.1593 5 1.0000 -10.031869 -272.9810 6 1.0000 -0.805218 -21.9111 7 1.0000 -0.707266 -19.2457 8 1.0000 -0.705397 -19.1948 9 1.0000 -0.580822 -15.8050 10 1.0000 -0.558716 -15.2034 11 1.0000 -0.490412 -13.3448 12 1.0000 -0.435374 -11.8471 13 1.0000 -0.418253 -11.3812 14 1.0000 -0.404149 -10.9975 15 1.0000 -0.395386 -10.7590 16 1.0000 -0.380921 -10.3654 17 1.0000 -0.325398 -8.8545 18 1.0000 -0.308136 -8.3848 19 1.0000 -0.296154 -8.0588 20 1.0000 -0.240328 -6.5397 21 0.0000 -0.085476 -2.3259 22 0.0000 -0.003587 -0.0976 23 0.0000 0.049513 1.3473 24 0.0000 0.079450 2.1619 25 0.0000 0.089589 2.4378 26 0.0000 0.092721 2.5231 27 0.0000 0.117187 3.1888 28 0.0000 0.125661 3.4194 29 0.0000 0.134499 3.6599 30 0.0000 0.149462 4.0671 31 0.0000 0.179851 4.8940 32 0.0000 0.219932 5.9846 33 0.0000 0.238063 6.4780 34 0.0000 0.263600 7.1729 35 0.0000 0.265371 7.2211 36 0.0000 0.282955 7.6996 37 0.0000 0.297014 8.0822 38 0.0000 0.310192 8.4408 39 0.0000 0.404893 11.0177 40 0.0000 0.447229 12.1697 41 0.0000 0.460145 12.5212 42 0.0000 0.469842 12.7850 43 0.0000 0.475306 12.9337 44 0.0000 0.479152 13.0384 45 0.0000 0.529094 14.3974 46 0.0000 0.537527 14.6268 47 0.0000 0.564268 15.3545 48 0.0000 0.566920 15.4267 49 0.0000 0.583407 15.8753 50 0.0000 0.586939 15.9714 51 0.0000 0.615677 16.7534 52 0.0000 0.620603 16.8875 53 0.0000 0.632074 17.1996 54 0.0000 0.645192 17.5566 55 0.0000 0.664614 18.0851 56 0.0000 0.667768 18.1709 57 0.0000 0.696662 18.9571 58 0.0000 0.710131 19.3237 59 0.0000 0.727426 19.7943 60 0.0000 0.750902 20.4331 61 0.0000 0.758047 20.6275 62 0.0000 0.776090 21.1185 63 0.0000 0.784019 21.3342 64 0.0000 0.806183 21.9374 65 0.0000 0.840219 22.8635 66 0.0000 0.932882 25.3850 67 0.0000 0.973067 26.4785 68 0.0000 1.078822 29.3562 69 0.0000 1.131853 30.7993 70 0.0000 1.164134 31.6777 71 0.0000 1.185781 32.2667 72 0.0000 1.238329 33.6967 73 0.0000 1.258912 34.2567 74 0.0000 1.322323 35.9822 75 0.0000 1.327718 36.1290 76 0.0000 1.368826 37.2476 77 0.0000 1.484891 40.4059 78 0.0000 1.492160 40.6037 79 0.0000 1.528084 41.5813 80 0.0000 1.637807 44.5670 81 0.0000 1.646985 44.8167 82 0.0000 1.666582 45.3500 83 0.0000 1.700293 46.2673 84 0.0000 1.704779 46.3894 85 0.0000 1.746834 47.5338 86 0.0000 1.768711 48.1291 87 0.0000 1.769476 48.1499 88 0.0000 1.816565 49.4312 89 0.0000 1.842933 50.1487 90 0.0000 1.853336 50.4318 91 0.0000 1.860019 50.6137 92 0.0000 1.904055 51.8120 93 0.0000 1.911078 52.0031 94 0.0000 1.940216 52.7960 95 0.0000 1.958701 53.2990 96 0.0000 1.992098 54.2077 97 0.0000 1.996056 54.3154 98 0.0000 2.021871 55.0179 99 0.0000 2.052204 55.8433 100 0.0000 2.101347 57.1806 101 0.0000 2.119170 57.6655 102 0.0000 2.152775 58.5800 103 0.0000 2.200598 59.8813 104 0.0000 2.252582 61.2959 105 0.0000 2.253021 61.3078 106 0.0000 2.318048 63.0773 107 0.0000 2.328113 63.3512 108 0.0000 2.357181 64.1422 109 0.0000 2.411824 65.6291 110 0.0000 2.424823 65.9828 111 0.0000 2.511017 68.3282 112 0.0000 2.541385 69.1546 113 0.0000 2.569483 69.9192 114 0.0000 2.706983 73.6608 115 0.0000 2.714002 73.8517 116 0.0000 2.750326 74.8402 117 0.0000 2.785669 75.8019 118 0.0000 2.793954 76.0274 119 0.0000 2.909950 79.1838 120 0.0000 2.974659 80.9446 121 0.0000 3.047224 82.9192 122 0.0000 3.081291 83.8462 123 0.0000 3.140182 85.4487 124 0.0000 3.191447 86.8437 125 0.0000 3.270600 88.9975 126 0.0000 3.311507 90.1107 127 0.0000 3.335585 90.7659 128 0.0000 3.340597 90.9023 129 0.0000 3.456237 94.0490 130 0.0000 3.465233 94.2938 131 0.0000 3.581786 97.4654 132 0.0000 3.791659 103.1763 133 0.0000 3.952471 107.5522 134 0.0000 4.229973 115.1034 135 0.0000 21.935054 596.8832 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.140382 -0.071236 1 C : -0.226907 0.374300 2 C : -0.088154 0.424980 3 C : 0.005652 -0.195061 4 C : -0.001063 0.560250 5 C : 0.020548 -0.171890 6 H : 0.041212 0.066250 7 H : 0.043708 0.066275 8 H : 0.065260 -0.016071 9 H : 0.005214 -0.021514 10 H : -0.002597 0.006670 11 H : -0.009740 -0.029059 12 H : 0.006482 0.006106 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 2.881298 s : 2.881298 pz : 0.964973 p : 2.940153 px : 0.979448 py : 0.995732 dz2 : 0.005025 d : 0.038167 dxz : 0.009133 dyz : 0.006561 dx2y2 : 0.009829 dxy : 0.007618 1 C s : 3.234025 s : 3.234025 pz : 1.023932 p : 2.922176 px : 0.918558 py : 0.979686 dz2 : 0.006876 d : 0.065686 dxz : 0.012421 dyz : 0.016937 dx2y2 : 0.018466 dxy : 0.010985 f0 : 0.001476 f : 0.005020 f+1 : 0.000178 f-1 : 0.000506 f+2 : 0.000586 f-2 : 0.000526 f+3 : 0.001388 f-3 : 0.000360 2 C s : 3.189532 s : 3.189532 pz : 1.007303 p : 2.866134 px : 0.974924 py : 0.883906 dz2 : 0.002348 d : 0.032488 dxz : 0.006769 dyz : 0.002066 dx2y2 : 0.012285 dxy : 0.009020 3 C s : 3.137142 s : 3.137142 pz : 0.984896 p : 2.821730 px : 0.893181 py : 0.943653 dz2 : 0.002642 d : 0.035475 dxz : 0.004036 dyz : 0.006519 dx2y2 : 0.010675 dxy : 0.011603 4 C s : 3.161558 s : 3.161558 pz : 1.015335 p : 2.807171 px : 0.876764 py : 0.915072 dz2 : 0.002576 d : 0.032334 dxz : 0.003579 dyz : 0.004925 dx2y2 : 0.009967 dxy : 0.011286 5 C s : 3.109933 s : 3.109933 pz : 0.955710 p : 2.831785 px : 0.997302 py : 0.878773 dz2 : 0.002464 d : 0.037733 dxz : 0.007988 dyz : 0.002153 dx2y2 : 0.013248 dxy : 0.011880 6 H s : 0.934903 s : 0.934903 pz : 0.011896 p : 0.023885 px : 0.007377 py : 0.004612 7 H s : 0.932379 s : 0.932379 pz : 0.010353 p : 0.023913 px : 0.007609 py : 0.005952 8 H s : 0.902493 s : 0.902493 pz : 0.005496 p : 0.032247 px : 0.018267 py : 0.008483 9 H s : 0.971190 s : 0.971190 pz : 0.005518 p : 0.023596 px : 0.003328 py : 0.014751 10 H s : 0.978990 s : 0.978990 pz : 0.004832 p : 0.023607 px : 0.012489 py : 0.006286 11 H s : 0.985785 s : 0.985785 pz : 0.005574 p : 0.023955 px : 0.012062 py : 0.006319 12 H s : 0.970032 s : 0.970032 pz : 0.005331 p : 0.023486 px : 0.003312 py : 0.014843 SPIN 0 C s : -0.023520 s : -0.023520 pz : -0.017049 p : -0.054678 px : -0.021451 py : -0.016178 dz2 : 0.000243 d : 0.006961 dxz : 0.004661 dyz : 0.001757 dx2y2 : 0.000121 dxy : 0.000179 1 C s : 0.026071 s : 0.026071 pz : 0.313979 p : 0.349520 px : 0.015069 py : 0.020472 dz2 : -0.000787 d : -0.000475 dxz : -0.000590 dyz : 0.000957 dx2y2 : -0.000148 dxy : 0.000092 f0 : -0.000315 f : -0.000816 f+1 : -0.000204 f-1 : -0.000214 f+2 : -0.000024 f-2 : -0.000035 f+3 : -0.000014 f-3 : -0.000009 2 C s : 0.051506 s : 0.051506 pz : 0.332797 p : 0.374626 px : 0.016351 py : 0.025478 dz2 : -0.000730 d : -0.001152 dxz : -0.000099 dyz : -0.000206 dx2y2 : -0.000053 dxy : -0.000064 3 C s : -0.036133 s : -0.036133 pz : -0.115263 p : -0.165609 px : -0.018616 py : -0.031731 dz2 : 0.000496 d : 0.006681 dxz : 0.001627 dyz : 0.004285 dx2y2 : 0.000135 dxy : 0.000137 4 C s : 0.070819 s : 0.070819 pz : 0.436205 p : 0.491360 px : 0.023212 py : 0.031942 dz2 : -0.000971 d : -0.001928 dxz : -0.000300 dyz : -0.000613 dx2y2 : -0.000057 dxy : 0.000013 5 C s : -0.029657 s : -0.029657 pz : -0.107581 p : -0.148624 px : -0.024449 py : -0.016594 dz2 : 0.000187 d : 0.006391 dxz : 0.005697 dyz : 0.000138 dx2y2 : 0.000123 dxy : 0.000246 6 H s : 0.066667 s : 0.066667 pz : -0.000260 p : -0.000417 px : -0.000174 py : 0.000016 7 H s : 0.066690 s : 0.066690 pz : -0.000192 p : -0.000415 px : -0.000183 py : -0.000040 8 H s : -0.018543 s : -0.018543 pz : 0.002083 p : 0.002472 px : 0.000251 py : 0.000137 9 H s : -0.023744 s : -0.023744 pz : 0.002079 p : 0.002230 px : -0.000056 py : 0.000207 10 H s : 0.007383 s : 0.007383 pz : -0.000612 p : -0.000713 px : -0.000051 py : -0.000050 11 H s : -0.032177 s : -0.032177 pz : 0.002935 p : 0.003118 px : 0.000127 py : 0.000056 12 H s : 0.006807 s : 0.006807 pz : -0.000592 p : -0.000701 px : -0.000049 py : -0.000060 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.177750 -0.003445 1 C : -0.825068 0.302319 2 C : -0.007195 0.332219 3 C : -0.033089 -0.099158 4 C : -0.015166 0.440132 5 C : 0.252857 -0.085581 6 H : 0.068287 0.057817 7 H : 0.068815 0.057941 8 H : 0.169988 0.000264 9 H : 0.026861 -0.001692 10 H : 0.032219 0.000141 11 H : 0.027003 -0.001117 12 H : 0.056737 0.000161 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.744326 s : 2.744326 pz : 0.998494 p : 2.978957 px : 0.992606 py : 0.987857 dz2 : 0.012329 d : 0.098967 dxz : 0.024662 dyz : 0.016624 dx2y2 : 0.020894 dxy : 0.024458 1 C s : 3.004832 s : 3.004832 pz : 1.032325 p : 3.372527 px : 1.181264 py : 1.158938 dz2 : 0.032245 d : 0.395739 dxz : 0.040700 dyz : 0.058363 dx2y2 : 0.128206 dxy : 0.136224 f0 : 0.004841 f : 0.051970 f+1 : 0.006004 f-1 : 0.005552 f+2 : 0.005614 f-2 : 0.004358 f+3 : 0.015371 f-3 : 0.010230 2 C s : 2.869650 s : 2.869650 pz : 0.977420 p : 3.054714 px : 1.047790 py : 1.029503 dz2 : 0.005510 d : 0.082832 dxz : 0.012788 dyz : 0.003815 dx2y2 : 0.034442 dxy : 0.026277 3 C s : 2.858691 s : 2.858691 pz : 0.970558 p : 3.079537 px : 1.052994 py : 1.055985 dz2 : 0.006576 d : 0.094860 dxz : 0.008348 dyz : 0.014594 dx2y2 : 0.032002 dxy : 0.033340 4 C s : 2.862302 s : 2.862302 pz : 0.992706 p : 3.069059 px : 1.025634 py : 1.050719 dz2 : 0.006030 d : 0.083805 dxz : 0.006669 dyz : 0.010427 dx2y2 : 0.028776 dxy : 0.031904 5 C s : 2.750985 s : 2.750985 pz : 0.886389 p : 2.899235 px : 1.028274 py : 0.984573 dz2 : 0.005639 d : 0.096923 dxz : 0.017251 dyz : 0.003550 dx2y2 : 0.040634 dxy : 0.029849 6 H s : 0.868107 s : 0.868107 pz : 0.030891 p : 0.063606 px : 0.020031 py : 0.012684 7 H s : 0.867512 s : 0.867512 pz : 0.027203 p : 0.063672 px : 0.020641 py : 0.015828 8 H s : 0.766112 s : 0.766112 pz : 0.015891 p : 0.063900 px : 0.028981 py : 0.019028 9 H s : 0.902494 s : 0.902494 pz : 0.017234 p : 0.070645 px : 0.011666 py : 0.041745 10 H s : 0.900651 s : 0.900651 pz : 0.013933 p : 0.067130 px : 0.034531 py : 0.018666 11 H s : 0.902123 s : 0.902123 pz : 0.017532 p : 0.070873 px : 0.034301 py : 0.019041 12 H s : 0.879059 s : 0.879059 pz : 0.014193 p : 0.064203 px : 0.011211 py : 0.038799 SPIN 0 C s : -0.004107 s : -0.004107 pz : -0.001058 p : -0.018015 px : -0.008688 py : -0.008269 dz2 : 0.000709 d : 0.018676 dxz : 0.012159 dyz : 0.004580 dx2y2 : 0.000531 dxy : 0.000697 1 C s : 0.009253 s : 0.009253 pz : 0.285676 p : 0.304645 px : 0.006106 py : 0.012863 dz2 : -0.001190 d : -0.009202 dxz : -0.004448 dyz : 0.000375 dx2y2 : -0.001845 dxy : -0.002093 f0 : -0.000541 f : -0.002377 f+1 : -0.000345 f-1 : -0.000280 f+2 : -0.000289 f-2 : -0.000454 f+3 : -0.000219 f-3 : -0.000249 2 C s : 0.010983 s : 0.010983 pz : 0.302039 p : 0.324332 px : 0.007800 py : 0.014493 dz2 : -0.000799 d : -0.003096 dxz : -0.000699 dyz : -0.000421 dx2y2 : -0.000653 dxy : -0.000525 3 C s : -0.006711 s : -0.006711 pz : -0.092095 p : -0.109022 px : -0.005602 py : -0.011325 dz2 : 0.001073 d : 0.016574 dxz : 0.003826 dyz : 0.010027 dx2y2 : 0.000917 dxy : 0.000731 4 C s : 0.014474 s : 0.014474 pz : 0.400828 p : 0.430242 px : 0.010292 py : 0.019122 dz2 : -0.001094 d : -0.004584 dxz : -0.000694 dyz : -0.001512 dx2y2 : -0.000668 dxy : -0.000617 5 C s : -0.005251 s : -0.005251 pz : -0.080255 p : -0.095419 px : -0.009192 py : -0.005972 dz2 : 0.000336 d : 0.015089 dxz : 0.012766 dyz : 0.000445 dx2y2 : 0.000568 dxy : 0.000974 6 H s : 0.058867 s : 0.058867 pz : -0.000460 p : -0.001050 px : -0.000440 py : -0.000151 7 H s : 0.058998 s : 0.058998 pz : -0.000414 p : -0.001057 px : -0.000447 py : -0.000196 8 H s : -0.007446 s : -0.007446 pz : 0.006347 p : 0.007709 px : 0.000877 py : 0.000486 9 H s : -0.010892 s : -0.010892 pz : 0.007572 p : 0.009199 px : 0.000126 py : 0.001501 10 H s : 0.003157 s : 0.003157 pz : -0.002238 p : -0.003015 px : -0.000399 py : -0.000379 11 H s : -0.014136 s : -0.014136 pz : 0.010786 p : 0.013019 px : 0.001405 py : 0.000829 12 H s : 0.002943 s : 0.002943 pz : -0.002072 p : -0.002782 px : -0.000267 py : -0.000443 ***************************** * 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 5.8596 6.0000 0.1404 3.9015 3.8997 0.0018 1 C 6.2269 6.0000 -0.2269 4.1953 4.0892 0.1061 2 C 6.0882 6.0000 -0.0882 3.9473 3.8287 0.1186 3 C 5.9943 6.0000 0.0057 3.9263 3.9107 0.0156 4 C 6.0011 6.0000 -0.0011 3.8222 3.6179 0.2043 5 C 5.9795 6.0000 0.0205 3.9134 3.9001 0.0133 6 H 0.9588 1.0000 0.0412 0.9608 0.9560 0.0048 7 H 0.9563 1.0000 0.0437 0.9606 0.9558 0.0048 8 H 0.9347 1.0000 0.0653 0.9385 0.9381 0.0004 9 H 0.9948 1.0000 0.0052 0.9833 0.9827 0.0006 10 H 1.0026 1.0000 -0.0026 0.9794 0.9793 0.0001 11 H 1.0097 1.0000 -0.0097 0.9827 0.9816 0.0011 12 H 0.9935 1.0000 0.0065 0.9767 0.9766 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.1046 B( 0-C , 2-C ) : 1.0538 B( 0-C , 6-H ) : 0.8742 B( 0-C , 7-H ) : 0.8751 B( 1-C , 5-C ) : 1.7268 B( 1-C , 8-H ) : 0.9540 B( 2-C , 3-C ) : 1.6186 B( 2-C , 9-H ) : 0.9634 B( 3-C , 4-C ) : 1.2641 B( 3-C , 10-H ) : 0.9719 B( 4-C , 5-C ) : 1.2138 B( 4-C , 11-H ) : 0.9750 B( 5-C , 12-H ) : 0.9284 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 11 sec Total time .... 11.055 sec Sum of individual times .... 10.950 sec ( 99.1%) Fock matrix formation .... 9.354 sec ( 84.6%) Coulomb formation .... 4.967 sec ( 53.1% of F) XC integration .... 2.965 sec ( 31.7% of F) Basis function eval. .... 0.067 sec ( 2.3% of XC) Density eval. .... 0.096 sec ( 3.3% of XC) XC-Functional eval. .... 0.028 sec ( 0.9% of XC) XC-Potential eval. .... 0.175 sec ( 5.9% of XC) Diagonalization .... 0.666 sec ( 6.0%) Density matrix formation .... 0.159 sec ( 1.4%) Population analysis .... 0.024 sec ( 0.2%) Initial guess .... 0.254 sec ( 2.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.102 sec ( 0.9%) Grid generation .... 0.392 sec ( 3.5%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -232.136883882159 ------------------------- -------------------- ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 13 Basis set dimensions ... 136 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 ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000026309 0.000000968 0.000044036 2 C : -0.001013068 0.000640982 0.000113068 3 C : -0.000785781 0.000562156 0.000064224 4 C : 0.000725420 0.000520632 0.000043971 5 C : 0.000988174 -0.000546527 -0.000081023 6 C : 0.000111255 -0.001151342 -0.000147160 7 H : -0.000165983 0.000189359 -0.000486414 8 H : -0.000153708 0.000013411 0.000463719 9 H : -0.000239278 -0.000043017 0.000023567 10 H : -0.000140656 0.000184484 0.000007584 11 H : 0.000311208 0.000069461 -0.000014796 12 H : 0.000257193 -0.000136426 -0.000018578 13 H : 0.000078917 -0.000304140 -0.000012197 Norm of the cartesian gradient ... 0.002601736 RMS gradient ... 0.000416611 MAX gradient ... 0.001151342 ------- TIMINGS ------- Total SCF gradient time ... 1.343 sec One electron gradient .... 0.007 sec ( 0.5%) Prescreening matrices .... 0.035 sec ( 2.6%) Two electron gradient .... 0.759 sec ( 56.5%) XC gradient .... 0.345 sec ( 25.7%) ************************************************************ * Shut down parallel processing * ************************************************************ *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 13CHDradical.gbw Electron density file ... 13CHDradical.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.10389 -0.62491 -0.10829 Nuclear contribution : -1.28761 0.74154 0.12644 ----------------------------------------- Total Dipole Moment : -0.18372 0.11663 0.01815 ----------------------------------------- Magnitude (a.u.) : 0.21836 Magnitude (Debye) : 0.55504 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 13 Central differences ... used Number of displacements ... 78 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off <<>> Will try to read the Hessian file and continue where the previous run stopped. The .hess file must have the same name as before! .... checking local Hessian files ... !!! No Restart Hessian found - Restarting from scratch !!! The output will be reduced. Please look at the following files: SCF program output ... >13CHDradical.lastscf Integral program output ... >13CHDradical.lastint Gradient program output ... >13CHDradical.lastgrad Dipole moment program output ... >13CHDradical.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 173.89 cm**-1 7: 388.01 cm**-1 8: 528.73 cm**-1 9: 562.58 cm**-1 10: 591.66 cm**-1 11: 633.40 cm**-1 12: 732.56 cm**-1 13: 781.48 cm**-1 14: 896.14 cm**-1 15: 913.37 cm**-1 16: 973.30 cm**-1 17: 974.46 cm**-1 18: 980.92 cm**-1 19: 983.89 cm**-1 20: 1005.59 cm**-1 21: 1114.59 cm**-1 22: 1148.34 cm**-1 23: 1151.37 cm**-1 24: 1184.64 cm**-1 25: 1334.92 cm**-1 26: 1350.44 cm**-1 27: 1372.60 cm**-1 28: 1430.18 cm**-1 29: 1442.10 cm**-1 30: 1549.00 cm**-1 31: 1631.06 cm**-1 32: 2927.79 cm**-1 33: 2929.60 cm**-1 34: 3160.92 cm**-1 35: 3172.08 cm**-1 36: 3182.29 cm**-1 37: 3189.93 cm**-1 38: 3209.92 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 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0.002861 2 -0.140643 -0.001740 0.048965 0.028958 0.020253 -0.022149 3 0.001975 0.003055 0.001027 0.114757 0.303404 -0.000491 4 -0.018194 -0.029651 -0.014181 0.226001 0.084628 -0.000404 5 0.122858 0.201532 0.086344 0.033421 0.007452 -0.001859 6 0.001896 -0.003028 0.002091 -0.141834 -0.073550 0.000430 7 -0.018416 0.029137 -0.011470 -0.210522 0.303661 0.002180 8 0.126852 -0.198253 0.089688 -0.026611 0.044674 -0.010937 9 0.000255 0.003401 -0.002210 -0.083768 -0.330750 -0.000579 10 -0.004057 -0.031662 0.022215 -0.196832 -0.081326 0.010016 11 0.028121 0.214844 -0.142029 -0.031149 -0.006748 -0.067233 12 -0.002366 -0.000008 0.000512 0.287123 -0.080906 -0.001073 13 0.021256 0.000653 -0.022588 -0.166915 -0.139910 0.003328 14 -0.144381 -0.003963 0.158528 -0.026409 -0.019659 -0.018026 15 0.000478 -0.003425 -0.002891 0.133325 0.090127 -0.000994 16 -0.004980 0.031690 0.019570 0.171139 -0.319015 0.009110 17 0.032749 -0.214926 -0.144383 0.019569 -0.047769 -0.061243 18 -0.309880 0.095084 -0.315029 -0.271620 -0.036520 0.099966 19 0.237476 0.172550 0.213109 0.151789 -0.071125 -0.054772 20 -0.407050 0.018283 -0.228194 0.046361 -0.007770 0.057094 21 0.297420 -0.095484 0.311624 -0.260678 -0.042410 -0.097850 22 -0.109279 -0.171212 -0.138621 0.154931 -0.068792 0.034796 23 -0.466530 -0.029497 -0.288585 -0.002894 -0.007046 0.073102 24 0.004216 0.006335 -0.002844 0.255874 0.193646 0.004685 25 -0.042709 -0.063599 0.014774 -0.013134 0.265581 -0.055415 26 0.290898 0.431612 -0.094897 -0.001550 0.037115 0.372223 27 0.004504 -0.006552 -0.002692 0.138112 0.147349 0.007034 28 -0.044760 0.061506 0.021410 -0.215912 0.296573 -0.068638 29 0.299357 -0.411717 -0.126973 -0.034594 0.047030 0.456586 30 0.001769 0.006538 -0.004832 -0.233614 -0.239126 0.004529 31 -0.017993 -0.065026 0.059518 0.069575 -0.243827 -0.041861 32 0.121012 0.441481 -0.408472 0.008832 -0.027747 0.279715 33 -0.004542 0.000206 0.004993 0.286541 0.115533 0.010662 34 0.040798 -0.000201 -0.056475 -0.168540 0.191784 -0.098529 35 -0.275165 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0.040699 0.180474 -0.583080 -0.027296 0.131373 0.033646 35 0.006108 0.025335 -0.080758 -0.003618 0.018633 0.004433 36 -0.564675 0.277887 -0.380871 -0.071216 -0.523366 -0.453592 37 0.020666 0.000899 -0.015057 -0.009746 0.051661 0.054468 38 0.011597 -0.004855 0.003767 -0.000171 0.015306 0.015832 30 31 32 33 34 35 0 0.026837 -0.078195 0.015409 -0.058611 0.001312 0.000919 1 0.046651 0.036467 -0.020918 0.030826 -0.001547 0.000165 2 0.006468 0.006524 0.084648 0.026077 -0.000206 -0.000050 3 0.162567 0.229196 -0.000086 0.000248 0.064711 -0.011194 4 -0.183966 -0.174491 -0.000698 0.002746 0.037205 -0.005630 5 -0.029719 -0.029212 -0.000081 0.000420 0.004549 -0.000671 6 -0.227245 0.290146 0.000451 -0.001884 -0.000656 -0.002566 7 0.043519 -0.116686 0.000288 -0.001357 -0.001947 -0.047251 8 0.009752 -0.021688 -0.000225 -0.000213 -0.000274 -0.007140 9 0.176702 -0.239860 -0.000325 0.001360 0.005503 0.057717 10 0.002715 0.205377 0.000345 -0.001786 0.003701 0.032406 11 -0.002180 0.034016 0.000842 -0.000113 0.000482 0.003971 12 -0.112376 0.102523 0.000158 -0.000630 -0.004858 -0.012995 13 -0.196597 -0.052974 -0.000055 0.000327 0.002373 0.006751 14 -0.027262 -0.009569 -0.000247 -0.000012 0.000431 0.001246 15 -0.097754 -0.283141 -0.000537 0.002283 -0.001718 0.000070 16 0.158244 0.095225 -0.000014 -0.000433 -0.037417 -0.008505 17 0.024820 0.018413 0.000714 0.000067 -0.005611 -0.001269 18 0.050547 -0.184452 0.291863 0.434363 -0.004045 -0.002661 19 0.117605 0.121207 -0.115236 -0.157288 0.004330 -0.000770 20 0.003720 -0.100445 -0.412705 -0.710479 0.007304 0.002233 21 0.050683 -0.179642 -0.476776 0.268662 -0.004628 -0.002174 22 0.113885 0.089610 0.366444 -0.214458 0.006207 -0.000743 23 0.029342 0.137239 -0.601416 0.397623 -0.005988 -0.001828 24 -0.125777 -0.043490 0.003900 -0.014821 -0.756053 0.125857 25 0.344397 0.325300 0.001977 -0.004055 -0.442582 0.072482 26 0.053357 0.049660 -0.004185 -0.001590 -0.054493 0.008863 27 0.318973 -0.312344 0.001065 -0.004181 0.001768 0.015440 28 0.053493 -0.130438 -0.001608 0.013038 0.020905 0.564868 29 0.003608 -0.014966 -0.004907 0.001098 0.003145 0.085553 30 0.100297 0.048984 -0.000379 0.001116 -0.066010 -0.677061 31 0.199028 -0.352680 -0.000561 0.000906 -0.036760 -0.375598 32 0.027141 -0.052951 0.001553 0.000490 -0.004609 -0.045885 33 0.318239 0.101336 0.000648 -0.003000 0.059895 0.159996 34 0.527320 -0.080404 -0.000307 0.001775 -0.034789 -0.091848 35 0.072928 -0.012180 -0.000556 0.000200 -0.006247 -0.016559 36 0.136252 0.323332 0.000110 -0.000173 0.002970 -0.000102 37 0.186577 0.111783 0.000147 -0.001231 0.454468 0.094522 38 0.025838 0.011712 0.001623 0.000168 0.068384 0.014232 36 37 38 0 -0.001077 -0.002382 -0.000478 1 0.001471 -0.000438 0.000135 2 0.000229 0.000008 0.000030 3 -0.036285 0.002869 -0.006148 4 -0.017215 0.000494 -0.001809 5 -0.002037 0.000022 -0.000178 6 0.000684 -0.002077 -0.001716 7 0.015733 0.069119 0.011107 8 0.002393 0.010540 0.001724 9 -0.007474 0.045492 0.021436 10 -0.004916 0.021038 0.013841 11 -0.000608 0.002470 0.001754 12 -0.013827 -0.017503 0.070679 13 0.011386 0.006546 -0.041268 14 0.001922 0.001259 -0.007346 15 0.002340 0.000502 -0.002137 16 -0.073477 0.013098 -0.020676 17 -0.011104 0.001951 -0.003086 18 0.004092 0.006400 0.000409 19 -0.002863 -0.000266 0.000006 20 -0.005165 -0.005403 0.000089 21 0.004342 0.005990 0.000445 22 -0.004068 -0.001202 -0.000053 23 0.004208 0.004462 -0.000000 24 0.380655 -0.027096 0.052667 25 0.220496 -0.014248 0.029156 26 0.027113 -0.001708 0.003518 27 -0.005273 -0.017880 -0.001295 28 -0.181972 -0.777667 -0.114472 29 -0.027558 -0.117862 -0.017438 30 0.090634 -0.480831 -0.230546 31 0.050555 -0.262479 -0.130319 32 0.006213 -0.031995 -0.016042 33 0.189180 0.193311 -0.798053 34 -0.113337 -0.108888 0.462782 35 -0.020054 -0.019381 0.082393 36 -0.000648 -0.000441 0.003621 37 0.829751 -0.144267 0.213671 38 0.124912 -0.021734 0.032107 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 173.89 0.879324 ( 0.060580 0.211803 -0.911479) 7: 388.01 0.029381 ( 0.098670 -0.081970 0.113694) 8: 528.73 11.922240 ( -0.060217 0.535619 -3.410532) 9: 562.58 0.066085 ( 0.255958 0.019688 -0.013532) 10: 591.66 1.211904 ( -0.497089 -0.976283 -0.108065) 11: 633.40 74.568103 ( -0.178452 -0.912856 8.585042) 12: 732.56 1.225101 ( -0.124873 0.153280 -1.089042) 13: 781.48 0.375048 ( -0.089014 0.152486 -0.586406) 14: 896.14 3.909615 ( -1.755487 0.893928 0.169620) 15: 913.37 8.489128 ( -0.124975 0.408054 -2.882187) 16: 973.30 0.679804 ( -0.314701 -0.414848 -0.639271) 17: 974.46 8.535990 ( 1.380420 2.560935 0.268406) 18: 980.92 0.092892 ( -0.024314 -0.195982 0.232146) 19: 983.89 0.118702 ( 0.142846 -0.307756 -0.059861) 20: 1005.59 4.500455 ( 1.810184 -1.091890 -0.177390) 21: 1114.59 0.054122 ( -0.184190 -0.137255 -0.036836) 22: 1148.34 0.165015 ( -0.111495 0.038861 -0.388682) 23: 1151.37 0.098144 ( 0.264336 0.168042 -0.005731) 24: 1184.64 0.026614 ( 0.158235 0.038423 -0.009949) 25: 1334.92 2.863767 ( -0.845390 -1.448848 -0.223435) 26: 1350.44 5.903595 ( -1.125407 -2.130463 -0.313343) 27: 1372.60 11.102799 ( -2.960082 1.516613 0.201492) 28: 1430.18 0.210139 ( -0.431566 -0.141018 -0.063279) 29: 1442.10 3.717091 ( -1.499556 1.191043 0.223244) 30: 1549.00 1.890614 ( 0.606973 1.212107 0.230205) 31: 1631.06 0.114914 ( 0.237424 -0.239887 -0.031593) 32: 2927.79 9.208391 ( 0.944807 -1.001139 2.704339) 33: 2929.60 27.568842 ( -4.411331 2.622437 1.109876) 34: 3160.92 3.656411 ( 1.893127 0.269189 -0.004246) 35: 3172.08 0.987392 ( 0.945857 -0.302356 -0.036442) 36: 3182.29 9.168218 ( -1.864712 -2.372089 -0.253501) 37: 3189.93 14.599807 ( 1.171262 3.602291 0.501452) 38: 3209.92 3.984721 ( 1.840555 -0.758554 -0.147215) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 33 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 79.12 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes) are not treated as such but are treated as vibrations and this may case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excietd vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -232.13688388 Eh Zero point energy ... 0.10844467 Eh 68.05 kcal/mol Thermal vibrational correction ... 0.00223255 Eh 1.40 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -232.02337412 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00506510 Eh 3.18 kcal/mol Non-thermal (ZPE) correction 0.10844467 Eh 68.05 kcal/mol ----------------------------------------------------------------------- Total correction 0.11350976 Eh 71.23 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -232.02337412 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -232.02242991 Eh ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.00330423 Eh 2.07 kcal/mol Rotational entropy ... 0.01123856 Eh 7.05 kcal/mol Translational entropy ... 0.01853958 Eh 11.63 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.03373683 Eh 21.17 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 98872.1375776 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 98872.1376 T*S(rot)= 7.70 kcal/mol T*S(tot)= 21.82 kcal/mol sn= 2 qrot/sn= 49436.0688 T*S(rot)= 7.29 kcal/mol T*S(tot)= 21.41 kcal/mol sn= 3 qrot/sn= 32957.3792 T*S(rot)= 7.05 kcal/mol T*S(tot)= 21.17 kcal/mol sn= 4 qrot/sn= 24718.0344 T*S(rot)= 6.88 kcal/mol T*S(tot)= 21.00 kcal/mol sn= 5 qrot/sn= 19774.4275 T*S(rot)= 6.75 kcal/mol T*S(tot)= 20.87 kcal/mol sn= 6 qrot/sn= 16478.6896 T*S(rot)= 6.64 kcal/mol T*S(tot)= 20.76 kcal/mol sn= 7 qrot/sn= 14124.5911 T*S(rot)= 6.55 kcal/mol T*S(tot)= 20.67 kcal/mol sn= 8 qrot/sn= 12359.0172 T*S(rot)= 6.47 kcal/mol T*S(tot)= 20.59 kcal/mol sn= 9 qrot/sn= 10985.7931 T*S(rot)= 6.40 kcal/mol T*S(tot)= 20.52 kcal/mol sn=10 qrot/sn= 9887.2138 T*S(rot)= 6.34 kcal/mol T*S(tot)= 20.46 kcal/mol sn=11 qrot/sn= 8988.3761 T*S(rot)= 6.28 kcal/mol T*S(tot)= 20.40 kcal/mol sn=12 qrot/sn= 8239.3448 T*S(rot)= 6.23 kcal/mol T*S(tot)= 20.35 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -232.02242991 Eh Total entropy correction ... -0.03373683 Eh -21.17 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -232.05616674 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.08071714 Eh 50.65 kcal/mol Total Time for Numerical Frequencies : 206.837 sec Time for Reference State(s) : 9.677 sec Time for Displacements : 195.291 sec Timings for individual modules: Sum of individual times ... 27.088 sec (= 0.451 min) GTO integral calculation ... 3.635 sec (= 0.061 min) 13.4 % SCF iterations ... 17.885 sec (= 0.298 min) 66.0 % SCF Gradient evaluation ... 5.569 sec (= 0.093 min) 20.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 3 minutes 46 seconds 346 msec