***************** * 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 = fluoreneneutral.inp | 1> # fluorene neutral 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 1 | 19> C -3.69153412522049 0.54712093793286 0.06984703870886 | 20> C -3.32949281694929 -0.80062868866747 0.13689543707210 | 21> C -2.71642866974119 1.54277237447850 -0.00123146113488 | 22> C -1.37793216454019 1.17426615832848 -0.00466182404927 | 23> C -1.01143394008513 -0.18328745094484 0.06253443948243 | 24> C -1.98808867169858 -1.17636665121458 0.13375576760126 | 25> C -0.15136430308524 2.03141397896839 -0.07249097187697 newGTO "def2-TZVPP" end | 26> C 0.96713036973061 1.03575427908104 -0.03957748723598 | 27> C 0.44583052797951 -0.26935581264867 0.04076421050878 | 28> C 2.33903138234729 1.24454358703777 -0.07762304126380 | 29> C 3.19238165231352 0.14114966068718 -0.03474780367958 | 30> C 2.67650331821741 -1.15469792519837 0.04550681474935 | 31> C 1.30099969997064 -1.37037420791186 0.08400019175859 | 32> H -4.74873985947148 0.82419322388200 0.07339436394071 | 33> H -4.10633419041961 -1.56716117033052 0.19272761380853 | 34> H -3.00677148875564 2.59517110772759 -0.05389382542905 | 35> H -1.71148991392944 -2.23243137559674 0.18722694362955 | 36> H -0.09741287133690 2.73776479631271 0.76547475217180 | 37> H -0.12886765931031 2.64428361748400 -0.98198578996652 | 38> H 2.74948877617621 2.25568261433799 -0.14133153222907 | 39> H 4.27460058338097 0.29236528324981 -0.06477462370363 | 40> H 3.35889394576549 -2.00750957109025 0.07816902501628 | 41> H 0.90403041866185 -2.38666876590499 0.14702176212051 | 42> * | 43> | 44> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.691534 0.547121 0.069847 C -3.329493 -0.800629 0.136895 C -2.716429 1.542772 -0.001231 C -1.377932 1.174266 -0.004662 C -1.011434 -0.183287 0.062534 C -1.988089 -1.176367 0.133756 C -0.151364 2.031414 -0.072491 C 0.967130 1.035754 -0.039577 C 0.445831 -0.269356 0.040764 C 2.339031 1.244544 -0.077623 C 3.192382 0.141150 -0.034748 C 2.676503 -1.154698 0.045507 C 1.301000 -1.370374 0.084000 H -4.748740 0.824193 0.073394 H -4.106334 -1.567161 0.192728 H -3.006771 2.595171 -0.053894 H -1.711490 -2.232431 0.187227 H -0.097413 2.737765 0.765475 H -0.128868 2.644284 -0.981986 H 2.749489 2.255683 -0.141332 H 4.274601 0.292365 -0.064775 H 3.358894 -2.007510 0.078169 H 0.904030 -2.386669 0.147022 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -6.975988510691286 1.033908734827233 0.131991774425142 1 C 6.0000 0 12.011 -6.291829588892160 -1.512968956542019 0.258694885049720 2 C 6.0000 0 12.011 -5.133306248142868 2.915417274743765 -0.002327124289491 3 C 6.0000 0 12.011 -2.603914422102275 2.219041447572639 -0.008809570737648 4 C 6.0000 0 12.011 -1.911333149313811 -0.346363086070274 0.118172964560065 5 C 6.0000 0 12.011 -3.756943119461594 -2.223010803873618 0.252761769598798 6 C 6.0000 0 12.011 -0.286037079282955 3.838816084869523 -0.136988084029261 7 C 6.0000 0 12.011 1.827611534588856 1.957291929500207 -0.074790611944766 8 C 6.0000 0 12.011 0.842497600022790 -0.509008718485788 0.077033193927109 9 C 6.0000 0 12.011 4.420128731283626 2.351846541229372 -0.146686289670651 10 C 6.0000 0 12.011 6.032727037827565 0.266734202594681 -0.065663832709667 11 C 6.0000 0 12.011 5.057858267962388 -2.182062846032006 0.085995417103360 12 C 6.0000 0 12.011 2.458533133258226 -2.589631953942677 0.158737357620604 13 H 1.0000 0 1.008 -8.973817815636789 1.557499474570625 0.138695247621287 14 H 1.0000 0 1.008 -7.759847034250303 -2.961505419640198 0.364202408542261 15 H 1.0000 0 1.008 -5.681974661030842 4.904162664270191 -0.101844570370266 16 H 1.0000 0 1.008 -3.234247218295096 -4.218683912650929 0.353807648350962 17 H 1.0000 0 1.008 -0.184083648745648 5.173625684121721 1.446537644035944 18 H 1.0000 0 1.008 -0.243524583615953 4.996971857459341 -1.855684210439038 19 H 1.0000 0 1.008 5.195780795263342 4.262622386146312 -0.267077890000407 20 H 1.0000 0 1.008 8.077824434490047 0.552490316408455 -0.122406299227665 21 H 1.0000 0 1.008 6.347389670382918 -3.793643300586288 0.147718049436408 22 H 1.0000 0 1.008 1.708369908005068 -4.510150339944241 0.277830866134281 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 1.397139 0.000 0.000 C 1 2 0 1.395423 120.641 0.000 C 3 1 2 1.388302 118.977 0.000 C 4 3 1 1.407760 120.454 0.000 C 2 1 3 1.393038 120.638 0.000 C 4 3 1 1.497923 129.620 180.007 C 7 4 3 1.497816 103.303 180.057 C 8 7 4 1.407665 109.939 359.942 C 8 7 4 1.388219 129.598 179.884 C 10 8 7 1.395537 118.982 180.051 C 11 10 8 1.397066 120.620 0.000 C 12 11 10 1.392842 120.656 0.000 H 1 2 3 1.092916 119.674 180.017 H 2 1 3 1.092782 119.663 179.960 H 3 1 2 1.092985 120.255 179.973 H 6 2 1 1.092995 120.277 179.951 H 7 4 3 1.097282 111.965 59.379 H 7 4 3 1.096949 111.965 300.726 H 10 8 7 1.093131 120.783 0.000 H 11 10 8 1.093145 119.680 179.955 H 12 11 10 1.092708 119.672 179.998 H 13 12 11 1.092891 120.285 180.014 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 C 1 0 0 2.640211 0.000 0.000 C 1 2 0 2.636967 120.641 0.000 C 3 1 2 2.623510 118.977 0.000 C 4 3 1 2.660281 120.454 0.000 C 2 1 3 2.632460 120.638 0.000 C 4 3 1 2.830663 129.620 180.007 C 7 4 3 2.830461 103.303 180.057 C 8 7 4 2.660101 109.939 359.942 C 8 7 4 2.623354 129.598 179.884 C 10 8 7 2.637182 118.982 180.051 C 11 10 8 2.640071 120.620 0.000 C 12 11 10 2.632089 120.656 0.000 H 1 2 3 2.065312 119.674 180.017 H 2 1 3 2.065058 119.663 179.960 H 3 1 2 2.065442 120.255 179.973 H 6 2 1 2.065462 120.277 179.951 H 7 4 3 2.073563 111.965 59.379 H 7 4 3 2.072932 111.965 300.726 H 10 8 7 2.065719 120.783 0.000 H 11 10 8 2.065744 119.680 179.955 H 12 11 10 2.064919 119.672 179.998 H 13 12 11 2.065265 120.285 180.014 --------------------- 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 => 1 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 6C basis set group => 2 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H 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 ... 214 # of primitive gaussian functions ... 404 # of contracted shell ... 113 # of contracted basis functions ... 249 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 ( 0.002 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 .... fluoreneneutral Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 88 Basis Dimension Dim .... 249 Nuclear Repulsion ENuc .... 696.6057155409 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 ... 2.319e-04 Time for diagonalization ... 0.233 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 ... 0.241 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) ... 29468 ( 0.0 sec) # of grid points (after weights+screening) ... 26793 ( 0.1 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 ... 26793 Total number of batches ... 430 Average number of points per batch ... 62 Average number of grid points per atom ... 1165 Average number of shells per batch ... 68.35 (60.49%) Average number of basis functions per batch ... 144.71 (58.11%) Average number of large shells per batch ... 50.76 (74.27%) Average number of large basis fcns per batch ... 109.59 (75.73%) Maximum spatial batch extension ... 3.61, 3.32, 19.40 au Average spatial batch extension ... 0.07, 0.07, 0.13 au Time for grid setup = 0.734 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 ( 0.1 sec) promolecular density results # of electrons = 88.004279705 EX = -60.840670985 EC = -2.943552774 EX+EC = -63.784223759 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 ( 1.0 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 -499.9153904441 0.000000000000 0.00538549 0.00024414 0.0970053 0.047252835 1 -499.9452706863 -0.029880242250 0.00432224 0.00021843 0.0875848 0.039618636 2 -499.9639420872 -0.018671400878 0.00707155 0.00035229 0.0691224 0.031848350 3 -499.9858088289 -0.021866741738 0.01138527 0.00053148 0.0408066 0.019325109 4 -499.9989990845 -0.013190255592 0.00042372 0.00001852 0.0009204 0.000725897 5 -499.9990235309 -0.000024446372 0.00072850 0.00003578 0.0007017 0.000473932 *** 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 6 -499.99904025 -0.0000167232 0.000215 0.000215 0.000211 0.000006 *** Restarting incremental Fock matrix formation *** 7 -499.99904194 -0.0000016885 0.000074 0.000389 0.000196 0.000006 8 -499.99904121 0.0000007343 0.000199 0.000331 0.000140 0.000004 9 -499.99904219 -0.0000009819 0.000021 0.000063 0.000049 0.000002 10 -499.99904217 0.0000000248 0.000028 0.000037 0.000025 0.000001 11 -499.99904222 -0.0000000497 0.000004 0.000017 0.000008 0.000000 12 -499.99904221 0.0000000017 0.000008 0.000014 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 13 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) ... 114696 ( 0.0 sec) # of grid points (after weights+screening) ... 102416 ( 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 ... 102416 Total number of batches ... 1611 Average number of points per batch ... 63 Average number of grid points per atom ... 4453 Average number of shells per batch ... 67.36 (59.61%) Average number of basis functions per batch ... 142.71 (57.31%) Average number of large shells per batch ... 49.24 (73.10%) Average number of large basis fcns per batch ... 105.37 (73.84%) Maximum spatial batch extension ... 3.76, 3.73, 16.88 au Average spatial batch extension ... 0.05, 0.05, 0.06 au Final grid set up in 0.8 sec Final integration ... done ( 0.7 sec) Change in XC energy ... -0.000573094 Integrated number of electrons ... 88.000058346 Previous integrated no of electrons ... 88.005777316 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -499.99961531 Eh -13605.68123 eV Components: Nuclear Repulsion : 696.60571554 Eh 18955.60520 eV Electronic Energy : -1196.60533085 Eh -32561.28644 eV One Electron Energy: -2056.75303762 Eh -55967.09547 eV Two Electron Energy: 860.14770677 Eh 23405.80903 eV Virial components: Potential Energy : -995.49471168 Eh -27088.78827 eV Kinetic Energy : 495.49509637 Eh 13483.10704 eV Virial Ratio : 2.00909095 DFT components: N(Alpha) : 44.000029173017 electrons N(Beta) : 44.000029173017 electrons N(Total) : 88.000058346034 electrons E(X) : -61.428280622763 Eh E(C) : -3.476265838605 Eh E(XC) : -64.904546461368 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4695e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2216e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.2112e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.7459e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 5.2054e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (fluoreneneutral.gbw) **** **** DENSITY FILE WAS UPDATED (fluoreneneutral.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (fluoreneneutral.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 : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.053915 -273.5809 1 1.0000 -10.053802 -273.5779 2 1.0000 -10.050240 -273.4809 3 1.0000 -10.050233 -273.4807 4 1.0000 -10.049322 -273.4559 5 1.0000 -10.049169 -273.4518 6 1.0000 -10.049070 -273.4491 7 1.0000 -10.048952 -273.4459 8 1.0000 -10.048506 -273.4338 9 1.0000 -10.048427 -273.4316 10 1.0000 -10.048113 -273.4231 11 1.0000 -10.048067 -273.4218 12 1.0000 -10.044133 -273.3147 13 1.0000 -0.856224 -23.2991 14 1.0000 -0.810854 -22.0645 15 1.0000 -0.769384 -20.9360 16 1.0000 -0.733007 -19.9461 17 1.0000 -0.709146 -19.2968 18 1.0000 -0.680991 -18.5307 19 1.0000 -0.660595 -17.9757 20 1.0000 -0.606469 -16.5029 21 1.0000 -0.559185 -15.2162 22 1.0000 -0.555841 -15.1252 23 1.0000 -0.547830 -14.9072 24 1.0000 -0.496035 -13.4978 25 1.0000 -0.469747 -12.7825 26 1.0000 -0.458705 -12.4820 27 1.0000 -0.431293 -11.7361 28 1.0000 -0.428963 -11.6727 29 1.0000 -0.415613 -11.3094 30 1.0000 -0.410031 -11.1575 31 1.0000 -0.401415 -10.9231 32 1.0000 -0.389523 -10.5995 33 1.0000 -0.382051 -10.3961 34 1.0000 -0.353001 -9.6056 35 1.0000 -0.344033 -9.3616 36 1.0000 -0.336260 -9.1501 37 1.0000 -0.335616 -9.1326 38 1.0000 -0.315646 -8.5892 39 1.0000 -0.315593 -8.5877 40 1.0000 -0.275660 -7.5011 41 1.0000 -0.245710 -6.6861 42 1.0000 -0.236478 -6.4349 43 1.0000 -0.211557 -5.7567 44 0.0000 -0.047405 -1.2899 45 0.0000 -0.029895 -0.8135 46 0.0000 -0.009994 -0.2720 47 0.0000 0.020833 0.5669 48 0.0000 0.056004 1.5239 49 0.0000 0.057151 1.5552 50 0.0000 0.074659 2.0316 51 0.0000 0.094772 2.5789 52 0.0000 0.096862 2.6358 53 0.0000 0.098899 2.6912 54 0.0000 0.114187 3.1072 55 0.0000 0.116339 3.1658 56 0.0000 0.126470 3.4414 57 0.0000 0.155239 4.2243 58 0.0000 0.168432 4.5833 59 0.0000 0.171660 4.6711 60 0.0000 0.178409 4.8548 61 0.0000 0.184308 5.0153 62 0.0000 0.210620 5.7313 63 0.0000 0.229198 6.2368 64 0.0000 0.245428 6.6784 65 0.0000 0.248909 6.7732 66 0.0000 0.271444 7.3864 67 0.0000 0.280283 7.6269 68 0.0000 0.283179 7.7057 69 0.0000 0.289935 7.8895 70 0.0000 0.316470 8.6116 71 0.0000 0.324388 8.8270 72 0.0000 0.343622 9.3504 73 0.0000 0.357900 9.7389 74 0.0000 0.358392 9.7523 75 0.0000 0.374146 10.1810 76 0.0000 0.383260 10.4290 77 0.0000 0.386762 10.5243 78 0.0000 0.413707 11.2575 79 0.0000 0.432089 11.7577 80 0.0000 0.450327 12.2540 81 0.0000 0.453346 12.3362 82 0.0000 0.463149 12.6029 83 0.0000 0.466000 12.6805 84 0.0000 0.472909 12.8685 85 0.0000 0.478089 13.0095 86 0.0000 0.481303 13.0969 87 0.0000 0.488947 13.3049 88 0.0000 0.513030 13.9603 89 0.0000 0.517219 14.0743 90 0.0000 0.531811 14.4713 91 0.0000 0.532032 14.4773 92 0.0000 0.549621 14.9559 93 0.0000 0.561260 15.2727 94 0.0000 0.565795 15.3961 95 0.0000 0.570087 15.5129 96 0.0000 0.604194 16.4410 97 0.0000 0.606731 16.5100 98 0.0000 0.610343 16.6083 99 0.0000 0.629537 17.1306 100 0.0000 0.629800 17.1377 101 0.0000 0.642923 17.4948 102 0.0000 0.643615 17.5136 103 0.0000 0.650642 17.7049 104 0.0000 0.654582 17.8121 105 0.0000 0.662925 18.0391 106 0.0000 0.671955 18.2848 107 0.0000 0.683849 18.6085 108 0.0000 0.688551 18.7364 109 0.0000 0.699681 19.0393 110 0.0000 0.708959 19.2918 111 0.0000 0.712735 19.3945 112 0.0000 0.722684 19.6652 113 0.0000 0.742565 20.2062 114 0.0000 0.743369 20.2281 115 0.0000 0.747632 20.3441 116 0.0000 0.749179 20.3862 117 0.0000 0.792389 21.5620 118 0.0000 0.799843 21.7648 119 0.0000 0.802394 21.8343 120 0.0000 0.812819 22.1179 121 0.0000 0.823048 22.3963 122 0.0000 0.896883 24.4054 123 0.0000 0.902892 24.5689 124 0.0000 0.912164 24.8212 125 0.0000 0.921293 25.0697 126 0.0000 0.921737 25.0817 127 0.0000 0.957172 26.0460 128 0.0000 1.061185 28.8763 129 0.0000 1.061741 28.8914 130 0.0000 1.064981 28.9796 131 0.0000 1.077729 29.3265 132 0.0000 1.102662 30.0050 133 0.0000 1.174222 31.9522 134 0.0000 1.177468 32.0405 135 0.0000 1.185966 32.2718 136 0.0000 1.220008 33.1981 137 0.0000 1.221119 33.2283 138 0.0000 1.228779 33.4368 139 0.0000 1.229607 33.4593 140 0.0000 1.229809 33.4648 141 0.0000 1.235388 33.6166 142 0.0000 1.256138 34.1813 143 0.0000 1.285579 34.9824 144 0.0000 1.292291 35.1650 145 0.0000 1.302462 35.4418 146 0.0000 1.321006 35.9464 147 0.0000 1.363209 37.0948 148 0.0000 1.382056 37.6077 149 0.0000 1.481767 40.3209 150 0.0000 1.485918 40.4339 151 0.0000 1.512870 41.1673 152 0.0000 1.528330 41.5880 153 0.0000 1.545092 42.0441 154 0.0000 1.609050 43.7845 155 0.0000 1.611660 43.8555 156 0.0000 1.624885 44.2154 157 0.0000 1.665815 45.3291 158 0.0000 1.667590 45.3774 159 0.0000 1.668072 45.3905 160 0.0000 1.696942 46.1761 161 0.0000 1.697584 46.1936 162 0.0000 1.699360 46.2419 163 0.0000 1.729515 47.0625 164 0.0000 1.736507 47.2528 165 0.0000 1.751154 47.6513 166 0.0000 1.751253 47.6540 167 0.0000 1.759531 47.8793 168 0.0000 1.775711 48.3196 169 0.0000 1.776874 48.3512 170 0.0000 1.784620 48.5620 171 0.0000 1.808898 49.2226 172 0.0000 1.824507 49.6474 173 0.0000 1.841516 50.1102 174 0.0000 1.894912 51.5632 175 0.0000 1.900901 51.7261 176 0.0000 1.911392 52.0116 177 0.0000 1.913019 52.0559 178 0.0000 1.919702 52.2377 179 0.0000 1.943728 52.8915 180 0.0000 1.945941 52.9517 181 0.0000 1.956430 53.2372 182 0.0000 1.972968 53.6872 183 0.0000 1.993128 54.2358 184 0.0000 1.997126 54.3446 185 0.0000 2.045340 55.6565 186 0.0000 2.052049 55.8391 187 0.0000 2.056367 55.9566 188 0.0000 2.089210 56.8503 189 0.0000 2.089971 56.8710 190 0.0000 2.093247 56.9602 191 0.0000 2.098858 57.1128 192 0.0000 2.115011 57.5524 193 0.0000 2.162454 58.8434 194 0.0000 2.164387 58.8960 195 0.0000 2.196820 59.7785 196 0.0000 2.199716 59.8573 197 0.0000 2.241223 60.9868 198 0.0000 2.246239 61.1233 199 0.0000 2.266114 61.6641 200 0.0000 2.285751 62.1984 201 0.0000 2.295763 62.4709 202 0.0000 2.338783 63.6415 203 0.0000 2.346425 63.8495 204 0.0000 2.353381 64.0388 205 0.0000 2.365968 64.3813 206 0.0000 2.370664 64.5091 207 0.0000 2.412617 65.6507 208 0.0000 2.415349 65.7250 209 0.0000 2.441410 66.4341 210 0.0000 2.482533 67.5531 211 0.0000 2.527693 68.7820 212 0.0000 2.535284 68.9886 213 0.0000 2.543006 69.1987 214 0.0000 2.578808 70.1729 215 0.0000 2.609060 70.9961 216 0.0000 2.610231 71.0280 217 0.0000 2.647236 72.0350 218 0.0000 2.656364 72.2833 219 0.0000 2.683344 73.0175 220 0.0000 2.695130 73.3382 221 0.0000 2.706534 73.6485 222 0.0000 2.707240 73.6677 223 0.0000 2.710138 73.7466 224 0.0000 2.785507 75.7975 225 0.0000 2.826669 76.9176 226 0.0000 2.897974 78.8579 227 0.0000 2.941364 80.0386 228 0.0000 2.992801 81.4383 229 0.0000 3.001650 81.6790 230 0.0000 3.024551 82.3022 231 0.0000 3.049917 82.9925 232 0.0000 3.061882 83.3180 233 0.0000 3.174876 86.3928 234 0.0000 3.217151 87.5431 235 0.0000 3.275701 89.1364 236 0.0000 3.305037 89.9346 237 0.0000 3.380296 91.9825 238 0.0000 3.387948 92.1908 239 0.0000 3.404040 92.6286 240 0.0000 3.405340 92.6640 241 0.0000 3.599817 97.9560 242 0.0000 3.621054 98.5339 243 0.0000 3.691834 100.4599 244 0.0000 3.767137 102.5090 245 0.0000 3.787447 103.0617 246 0.0000 4.044996 110.0699 247 0.0000 4.259754 115.9138 248 0.0000 22.060022 600.2837 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.053915 -273.5809 1 1.0000 -10.053802 -273.5779 2 1.0000 -10.050240 -273.4809 3 1.0000 -10.050233 -273.4807 4 1.0000 -10.049322 -273.4559 5 1.0000 -10.049169 -273.4518 6 1.0000 -10.049070 -273.4491 7 1.0000 -10.048952 -273.4459 8 1.0000 -10.048506 -273.4338 9 1.0000 -10.048427 -273.4316 10 1.0000 -10.048113 -273.4231 11 1.0000 -10.048067 -273.4218 12 1.0000 -10.044133 -273.3147 13 1.0000 -0.856224 -23.2991 14 1.0000 -0.810854 -22.0645 15 1.0000 -0.769384 -20.9360 16 1.0000 -0.733007 -19.9461 17 1.0000 -0.709146 -19.2968 18 1.0000 -0.680991 -18.5307 19 1.0000 -0.660595 -17.9757 20 1.0000 -0.606469 -16.5029 21 1.0000 -0.559185 -15.2162 22 1.0000 -0.555841 -15.1252 23 1.0000 -0.547830 -14.9072 24 1.0000 -0.496035 -13.4978 25 1.0000 -0.469747 -12.7825 26 1.0000 -0.458705 -12.4820 27 1.0000 -0.431293 -11.7361 28 1.0000 -0.428963 -11.6727 29 1.0000 -0.415613 -11.3094 30 1.0000 -0.410031 -11.1575 31 1.0000 -0.401415 -10.9231 32 1.0000 -0.389523 -10.5995 33 1.0000 -0.382051 -10.3961 34 1.0000 -0.353001 -9.6056 35 1.0000 -0.344033 -9.3616 36 1.0000 -0.336260 -9.1501 37 1.0000 -0.335616 -9.1326 38 1.0000 -0.315646 -8.5892 39 1.0000 -0.315593 -8.5877 40 1.0000 -0.275660 -7.5011 41 1.0000 -0.245710 -6.6861 42 1.0000 -0.236478 -6.4349 43 1.0000 -0.211557 -5.7567 44 0.0000 -0.047405 -1.2899 45 0.0000 -0.029895 -0.8135 46 0.0000 -0.009994 -0.2720 47 0.0000 0.020833 0.5669 48 0.0000 0.056004 1.5239 49 0.0000 0.057151 1.5552 50 0.0000 0.074659 2.0316 51 0.0000 0.094772 2.5789 52 0.0000 0.096862 2.6358 53 0.0000 0.098899 2.6912 54 0.0000 0.114187 3.1072 55 0.0000 0.116339 3.1658 56 0.0000 0.126470 3.4414 57 0.0000 0.155239 4.2243 58 0.0000 0.168432 4.5833 59 0.0000 0.171660 4.6711 60 0.0000 0.178409 4.8548 61 0.0000 0.184308 5.0153 62 0.0000 0.210620 5.7313 63 0.0000 0.229198 6.2368 64 0.0000 0.245428 6.6784 65 0.0000 0.248909 6.7732 66 0.0000 0.271444 7.3864 67 0.0000 0.280283 7.6269 68 0.0000 0.283179 7.7057 69 0.0000 0.289935 7.8895 70 0.0000 0.316470 8.6116 71 0.0000 0.324388 8.8270 72 0.0000 0.343622 9.3504 73 0.0000 0.357900 9.7389 74 0.0000 0.358392 9.7523 75 0.0000 0.374146 10.1810 76 0.0000 0.383260 10.4290 77 0.0000 0.386762 10.5243 78 0.0000 0.413707 11.2575 79 0.0000 0.432089 11.7577 80 0.0000 0.450327 12.2540 81 0.0000 0.453346 12.3362 82 0.0000 0.463149 12.6029 83 0.0000 0.466000 12.6805 84 0.0000 0.472909 12.8685 85 0.0000 0.478089 13.0095 86 0.0000 0.481303 13.0969 87 0.0000 0.488947 13.3049 88 0.0000 0.513030 13.9603 89 0.0000 0.517219 14.0743 90 0.0000 0.531811 14.4713 91 0.0000 0.532032 14.4773 92 0.0000 0.549621 14.9559 93 0.0000 0.561260 15.2727 94 0.0000 0.565795 15.3961 95 0.0000 0.570087 15.5129 96 0.0000 0.604194 16.4410 97 0.0000 0.606731 16.5100 98 0.0000 0.610343 16.6083 99 0.0000 0.629537 17.1306 100 0.0000 0.629800 17.1377 101 0.0000 0.642923 17.4948 102 0.0000 0.643615 17.5136 103 0.0000 0.650642 17.7049 104 0.0000 0.654582 17.8121 105 0.0000 0.662925 18.0391 106 0.0000 0.671955 18.2848 107 0.0000 0.683849 18.6085 108 0.0000 0.688551 18.7364 109 0.0000 0.699681 19.0393 110 0.0000 0.708959 19.2918 111 0.0000 0.712735 19.3945 112 0.0000 0.722684 19.6652 113 0.0000 0.742565 20.2062 114 0.0000 0.743369 20.2281 115 0.0000 0.747632 20.3441 116 0.0000 0.749179 20.3862 117 0.0000 0.792389 21.5620 118 0.0000 0.799843 21.7648 119 0.0000 0.802394 21.8343 120 0.0000 0.812819 22.1179 121 0.0000 0.823048 22.3963 122 0.0000 0.896883 24.4054 123 0.0000 0.902892 24.5689 124 0.0000 0.912164 24.8212 125 0.0000 0.921293 25.0697 126 0.0000 0.921737 25.0817 127 0.0000 0.957172 26.0460 128 0.0000 1.061185 28.8763 129 0.0000 1.061741 28.8914 130 0.0000 1.064981 28.9796 131 0.0000 1.077729 29.3265 132 0.0000 1.102662 30.0050 133 0.0000 1.174222 31.9522 134 0.0000 1.177468 32.0405 135 0.0000 1.185966 32.2718 136 0.0000 1.220008 33.1981 137 0.0000 1.221119 33.2283 138 0.0000 1.228779 33.4368 139 0.0000 1.229607 33.4593 140 0.0000 1.229809 33.4648 141 0.0000 1.235388 33.6166 142 0.0000 1.256138 34.1813 143 0.0000 1.285579 34.9824 144 0.0000 1.292291 35.1650 145 0.0000 1.302462 35.4418 146 0.0000 1.321006 35.9464 147 0.0000 1.363209 37.0948 148 0.0000 1.382056 37.6077 149 0.0000 1.481767 40.3209 150 0.0000 1.485918 40.4339 151 0.0000 1.512870 41.1673 152 0.0000 1.528330 41.5880 153 0.0000 1.545092 42.0441 154 0.0000 1.609050 43.7845 155 0.0000 1.611660 43.8555 156 0.0000 1.624885 44.2154 157 0.0000 1.665815 45.3291 158 0.0000 1.667590 45.3774 159 0.0000 1.668072 45.3905 160 0.0000 1.696942 46.1761 161 0.0000 1.697584 46.1936 162 0.0000 1.699360 46.2419 163 0.0000 1.729515 47.0625 164 0.0000 1.736507 47.2528 165 0.0000 1.751154 47.6513 166 0.0000 1.751253 47.6540 167 0.0000 1.759531 47.8793 168 0.0000 1.775711 48.3196 169 0.0000 1.776874 48.3512 170 0.0000 1.784620 48.5620 171 0.0000 1.808898 49.2226 172 0.0000 1.824507 49.6474 173 0.0000 1.841516 50.1102 174 0.0000 1.894912 51.5632 175 0.0000 1.900901 51.7261 176 0.0000 1.911392 52.0116 177 0.0000 1.913019 52.0559 178 0.0000 1.919702 52.2377 179 0.0000 1.943728 52.8915 180 0.0000 1.945941 52.9517 181 0.0000 1.956430 53.2372 182 0.0000 1.972968 53.6872 183 0.0000 1.993128 54.2358 184 0.0000 1.997126 54.3446 185 0.0000 2.045340 55.6565 186 0.0000 2.052049 55.8391 187 0.0000 2.056367 55.9566 188 0.0000 2.089210 56.8503 189 0.0000 2.089971 56.8710 190 0.0000 2.093247 56.9602 191 0.0000 2.098858 57.1128 192 0.0000 2.115011 57.5524 193 0.0000 2.162454 58.8434 194 0.0000 2.164387 58.8960 195 0.0000 2.196820 59.7785 196 0.0000 2.199716 59.8573 197 0.0000 2.241223 60.9868 198 0.0000 2.246239 61.1233 199 0.0000 2.266114 61.6641 200 0.0000 2.285751 62.1984 201 0.0000 2.295763 62.4709 202 0.0000 2.338783 63.6415 203 0.0000 2.346425 63.8495 204 0.0000 2.353381 64.0388 205 0.0000 2.365968 64.3813 206 0.0000 2.370664 64.5091 207 0.0000 2.412617 65.6507 208 0.0000 2.415349 65.7250 209 0.0000 2.441410 66.4341 210 0.0000 2.482533 67.5531 211 0.0000 2.527693 68.7820 212 0.0000 2.535284 68.9886 213 0.0000 2.543006 69.1987 214 0.0000 2.578808 70.1729 215 0.0000 2.609060 70.9961 216 0.0000 2.610231 71.0280 217 0.0000 2.647236 72.0350 218 0.0000 2.656364 72.2833 219 0.0000 2.683344 73.0175 220 0.0000 2.695130 73.3382 221 0.0000 2.706534 73.6485 222 0.0000 2.707240 73.6677 223 0.0000 2.710138 73.7466 224 0.0000 2.785507 75.7975 225 0.0000 2.826669 76.9176 226 0.0000 2.897974 78.8579 227 0.0000 2.941364 80.0386 228 0.0000 2.992801 81.4383 229 0.0000 3.001650 81.6790 230 0.0000 3.024551 82.3022 231 0.0000 3.049917 82.9925 232 0.0000 3.061882 83.3180 233 0.0000 3.174876 86.3928 234 0.0000 3.217151 87.5431 235 0.0000 3.275701 89.1364 236 0.0000 3.305037 89.9346 237 0.0000 3.380296 91.9825 238 0.0000 3.387948 92.1908 239 0.0000 3.404040 92.6286 240 0.0000 3.405340 92.6640 241 0.0000 3.599817 97.9560 242 0.0000 3.621054 98.5339 243 0.0000 3.691834 100.4599 244 0.0000 3.767137 102.5090 245 0.0000 3.787447 103.0617 246 0.0000 4.044996 110.0699 247 0.0000 4.259754 115.9138 248 0.0000 22.060022 600.2837 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.003590 0.000000 1 C : 0.015291 0.000000 2 C : -0.049166 0.000000 3 C : 0.134226 0.000000 4 C : 0.054111 0.000000 5 C : -0.068411 0.000000 6 C : -0.248114 0.000000 7 C : 0.140047 0.000000 8 C : 0.052545 0.000000 9 C : -0.053337 0.000000 10 C : -0.004320 0.000000 11 C : 0.020854 0.000000 12 C : -0.062784 0.000000 13 H : -0.003972 0.000000 14 H : -0.001294 0.000000 15 H : -0.022787 0.000000 16 H : -0.015555 0.000000 17 H : 0.076760 0.000000 18 H : 0.075333 0.000000 19 H : -0.021361 0.000000 20 H : 0.000561 0.000000 21 H : -0.003144 0.000000 22 H : -0.019073 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.160675 s : 3.160675 pz : 0.993880 p : 2.801974 px : 0.858863 py : 0.949231 dz2 : 0.002392 d : 0.033761 dxz : 0.002615 dyz : 0.006421 dx2y2 : 0.011836 dxy : 0.010496 1 C s : 3.156185 s : 3.156185 pz : 0.990964 p : 2.794569 px : 0.907617 py : 0.895988 dz2 : 0.002377 d : 0.033956 dxz : 0.004681 dyz : 0.004516 dx2y2 : 0.009871 dxy : 0.012510 2 C s : 3.280453 s : 3.280453 pz : 1.001441 p : 2.734631 px : 0.981044 py : 0.752146 dz2 : 0.002408 d : 0.034082 dxz : 0.006517 dyz : 0.002705 dx2y2 : 0.012082 dxy : 0.010369 3 C s : 3.033855 s : 3.033855 pz : 0.956545 p : 2.787593 px : 0.843501 py : 0.987547 dz2 : 0.002892 d : 0.044327 dxz : 0.006691 dyz : 0.005962 dx2y2 : 0.014167 dxy : 0.014615 4 C s : 3.085013 s : 3.085013 pz : 0.991207 p : 2.817903 px : 0.885660 py : 0.941036 dz2 : 0.003071 d : 0.042973 dxz : 0.006975 dyz : 0.006367 dx2y2 : 0.014807 dxy : 0.011752 5 C s : 3.259512 s : 3.259512 pz : 0.994838 p : 2.775416 px : 0.939940 py : 0.840638 dz2 : 0.002410 d : 0.033482 dxz : 0.006303 dyz : 0.002659 dx2y2 : 0.011274 dxy : 0.010836 6 C s : 3.296952 s : 3.296952 pz : 0.962484 p : 2.892514 px : 0.936880 py : 0.993150 dz2 : 0.001151 d : 0.057291 dxz : 0.018072 dyz : -0.000376 dx2y2 : 0.023151 dxy : 0.015293 f0 : 0.000554 f : 0.001356 f+1 : -0.000103 f-1 : -0.000659 f+2 : -0.000781 f-2 : 0.000870 f+3 : 0.001107 f-3 : 0.000369 7 C s : 3.033224 s : 3.033224 pz : 0.956809 p : 2.782400 px : 0.833437 py : 0.992153 dz2 : 0.002897 d : 0.044329 dxz : 0.006785 dyz : 0.005879 dx2y2 : 0.013391 dxy : 0.015378 8 C s : 3.082629 s : 3.082629 pz : 0.991102 p : 2.821842 px : 0.905161 py : 0.925578 dz2 : 0.003068 d : 0.042984 dxz : 0.006698 dyz : 0.006650 dx2y2 : 0.014306 dxy : 0.012262 9 C s : 3.278019 s : 3.278019 pz : 1.000824 p : 2.741216 px : 0.977402 py : 0.762990 dz2 : 0.002401 d : 0.034103 dxz : 0.006225 dyz : 0.003010 dx2y2 : 0.011528 dxy : 0.010939 10 C s : 3.161042 s : 3.161042 pz : 0.994572 p : 2.809503 px : 0.856077 py : 0.958853 dz2 : 0.002395 d : 0.033776 dxz : 0.002407 dyz : 0.006636 dx2y2 : 0.012273 dxy : 0.010064 11 C s : 3.156387 s : 3.156387 pz : 0.990811 p : 2.788811 px : 0.919272 py : 0.878728 dz2 : 0.002388 d : 0.033948 dxz : 0.005209 dyz : 0.003976 dx2y2 : 0.009982 dxy : 0.012393 12 C s : 3.258574 s : 3.258574 pz : 0.994180 p : 2.770735 px : 0.914741 py : 0.861813 dz2 : 0.002405 d : 0.033476 dxz : 0.006027 dyz : 0.002942 dx2y2 : 0.010712 dxy : 0.011390 13 H s : 0.980243 s : 0.980243 pz : 0.005063 p : 0.023729 px : 0.014485 py : 0.004181 14 H s : 0.977635 s : 0.977635 pz : 0.005053 p : 0.023659 px : 0.009422 py : 0.009184 15 H s : 0.999147 s : 0.999147 pz : 0.005018 p : 0.023640 px : 0.004359 py : 0.014263 16 H s : 0.991969 s : 0.991969 pz : 0.005094 p : 0.023586 px : 0.004097 py : 0.014395 17 H s : 0.890903 s : 0.890903 pz : 0.016043 p : 0.032337 px : 0.004221 py : 0.012073 18 H s : 0.892179 s : 0.892179 pz : 0.017997 p : 0.032488 px : 0.004205 py : 0.010286 19 H s : 0.997732 s : 0.997732 pz : 0.005033 p : 0.023629 px : 0.005202 py : 0.013394 20 H s : 0.975800 s : 0.975800 pz : 0.005063 p : 0.023639 px : 0.014932 py : 0.003644 21 H s : 0.979435 s : 0.979435 pz : 0.005036 p : 0.023709 px : 0.008122 py : 0.010552 22 H s : 0.995414 s : 0.995414 pz : 0.005112 p : 0.023659 px : 0.004886 py : 0.013661 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.031454 0.000000 1 C : -0.032428 0.000000 2 C : -0.012947 0.000000 3 C : 0.211930 0.000000 4 C : 0.008479 0.000000 5 C : -0.026631 0.000000 6 C : -0.868638 0.000000 7 C : 0.212231 0.000000 8 C : 0.008398 0.000000 9 C : -0.013185 0.000000 10 C : -0.032859 0.000000 11 C : -0.031537 0.000000 12 C : -0.026068 0.000000 13 H : 0.031091 0.000000 14 H : 0.032560 0.000000 15 H : 0.033766 0.000000 16 H : 0.030434 0.000000 17 H : 0.189549 0.000000 18 H : 0.189182 0.000000 19 H : 0.034016 0.000000 20 H : 0.031998 0.000000 21 H : 0.032160 0.000000 22 H : 0.029952 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.862694 s : 2.862694 pz : 0.975338 p : 3.079201 px : 1.039161 py : 1.064701 dz2 : 0.006031 d : 0.089559 dxz : 0.004672 dyz : 0.013657 dx2y2 : 0.034181 dxy : 0.031019 1 C s : 2.862233 s : 2.862233 pz : 0.973829 p : 3.080290 px : 1.052727 py : 1.053734 dz2 : 0.005981 d : 0.089905 dxz : 0.009443 dyz : 0.009154 dx2y2 : 0.029596 dxy : 0.035731 2 C s : 2.854391 s : 2.854391 pz : 0.981770 p : 3.068252 px : 1.048906 py : 1.037575 dz2 : 0.006019 d : 0.090304 dxz : 0.013648 dyz : 0.004782 dx2y2 : 0.034081 dxy : 0.031775 3 C s : 2.761451 s : 2.761451 pz : 0.906725 p : 2.912792 px : 1.002090 py : 1.003977 dz2 : 0.006791 d : 0.113827 dxz : 0.015399 dyz : 0.012075 dx2y2 : 0.043293 dxy : 0.036269 4 C s : 2.833775 s : 2.833775 pz : 0.970375 p : 3.046298 px : 1.028582 py : 1.047342 dz2 : 0.007609 d : 0.111447 dxz : 0.013555 dyz : 0.012761 dx2y2 : 0.043405 dxy : 0.034117 5 C s : 2.859286 s : 2.859286 pz : 0.979523 p : 3.077680 px : 1.059534 py : 1.038623 dz2 : 0.006042 d : 0.089665 dxz : 0.013278 dyz : 0.004726 dx2y2 : 0.033813 dxy : 0.031805 6 C s : 2.955437 s : 2.955437 pz : 1.170071 p : 3.446894 px : 1.130724 py : 1.146099 dz2 : 0.049273 d : 0.415600 dxz : 0.063216 dyz : 0.097364 dx2y2 : 0.094342 dxy : 0.111405 f0 : 0.003575 f : 0.050706 f+1 : 0.004648 f-1 : 0.007693 f+2 : 0.005379 f-2 : 0.006917 f+3 : 0.013415 f-3 : 0.009079 7 C s : 2.761339 s : 2.761339 pz : 0.906926 p : 2.912525 px : 1.008735 py : 0.996865 dz2 : 0.006783 d : 0.113905 dxz : 0.015421 dyz : 0.012081 dx2y2 : 0.041007 dxy : 0.038613 8 C s : 2.833726 s : 2.833726 pz : 0.970139 p : 3.046472 px : 1.027430 py : 1.048903 dz2 : 0.007603 d : 0.111403 dxz : 0.012995 dyz : 0.013318 dx2y2 : 0.041487 dxy : 0.036000 9 C s : 2.854273 s : 2.854273 pz : 0.981695 p : 3.068636 px : 1.047570 py : 1.039371 dz2 : 0.005996 d : 0.090275 dxz : 0.012955 dyz : 0.005501 dx2y2 : 0.032852 dxy : 0.032971 10 C s : 2.862732 s : 2.862732 pz : 0.975788 p : 3.080665 px : 1.038768 py : 1.066108 dz2 : 0.006017 d : 0.089463 dxz : 0.004169 dyz : 0.014165 dx2y2 : 0.035169 dxy : 0.029942 11 C s : 2.862220 s : 2.862220 pz : 0.973552 p : 3.079305 px : 1.055802 py : 1.049951 dz2 : 0.006020 d : 0.090012 dxz : 0.010690 dyz : 0.007901 dx2y2 : 0.029884 dxy : 0.035517 12 C s : 2.859206 s : 2.859206 pz : 0.979488 p : 3.077188 px : 1.058203 py : 1.039497 dz2 : 0.006025 d : 0.089674 dxz : 0.012602 dyz : 0.005407 dx2y2 : 0.032612 dxy : 0.033028 13 H s : 0.900684 s : 0.900684 pz : 0.014667 p : 0.068225 px : 0.040317 py : 0.013242 14 H s : 0.899351 s : 0.899351 pz : 0.014503 p : 0.068089 px : 0.026954 py : 0.026632 15 H s : 0.897947 s : 0.897947 pz : 0.014580 p : 0.068287 px : 0.013539 py : 0.040169 16 H s : 0.900811 s : 0.900811 pz : 0.014690 p : 0.068755 px : 0.013488 py : 0.040577 17 H s : 0.747877 s : 0.747877 pz : 0.026483 p : 0.062574 px : 0.013623 py : 0.022467 18 H s : 0.748219 s : 0.748219 pz : 0.028599 p : 0.062599 px : 0.013598 py : 0.020402 19 H s : 0.897709 s : 0.897709 pz : 0.014599 p : 0.068275 px : 0.015768 py : 0.037907 20 H s : 0.899718 s : 0.899718 pz : 0.014691 p : 0.068284 px : 0.041718 py : 0.011876 21 H s : 0.899790 s : 0.899790 pz : 0.014446 p : 0.068050 px : 0.023349 py : 0.030255 22 H s : 0.901309 s : 0.901309 pz : 0.014719 p : 0.068739 px : 0.015586 py : 0.038435 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * 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 5.9964 6.0000 0.0036 3.8075 3.8075 -0.0000 1 C 5.9847 6.0000 0.0153 3.8190 3.8190 -0.0000 2 C 6.0492 6.0000 -0.0492 3.7839 3.7839 -0.0000 3 C 5.8658 6.0000 0.1342 3.8201 3.8201 -0.0000 4 C 5.9459 6.0000 0.0541 3.7982 3.7982 -0.0000 5 C 6.0684 6.0000 -0.0684 3.8079 3.8079 -0.0000 6 C 6.2481 6.0000 -0.2481 4.0591 4.0591 -0.0000 7 C 5.8600 6.0000 0.1400 3.8190 3.8190 0.0000 8 C 5.9475 6.0000 0.0525 3.7960 3.7960 -0.0000 9 C 6.0533 6.0000 -0.0533 3.7928 3.7928 -0.0000 10 C 6.0043 6.0000 -0.0043 3.8092 3.8092 -0.0000 11 C 5.9791 6.0000 0.0209 3.8153 3.8153 0.0000 12 C 6.0628 6.0000 -0.0628 3.8071 3.8071 -0.0000 13 H 1.0040 1.0000 -0.0040 0.9801 0.9801 0.0000 14 H 1.0013 1.0000 -0.0013 0.9793 0.9793 -0.0000 15 H 1.0228 1.0000 -0.0228 0.9808 0.9808 -0.0000 16 H 1.0156 1.0000 -0.0156 0.9846 0.9846 0.0000 17 H 0.9232 1.0000 0.0768 0.9391 0.9391 -0.0000 18 H 0.9247 1.0000 0.0753 0.9398 0.9398 -0.0000 19 H 1.0214 1.0000 -0.0214 0.9807 0.9807 -0.0000 20 H 0.9994 1.0000 0.0006 0.9798 0.9798 -0.0000 21 H 1.0031 1.0000 -0.0031 0.9795 0.9795 0.0000 22 H 1.0191 1.0000 -0.0191 0.9849 0.9849 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.3727 B( 0-C , 2-C ) : 1.3411 B( 0-C , 13-H ) : 0.9822 B( 1-C , 5-C ) : 1.3794 B( 1-C , 14-H ) : 0.9791 B( 2-C , 3-C ) : 1.3537 B( 2-C , 15-H ) : 1.0029 B( 3-C , 4-C ) : 1.3364 B( 3-C , 6-C ) : 1.0340 B( 4-C , 5-C ) : 1.3335 B( 4-C , 8-C ) : 1.0458 B( 5-C , 16-H ) : 0.9868 B( 6-C , 7-C ) : 1.0359 B( 6-C , 17-H ) : 0.9400 B( 6-C , 18-H ) : 0.9425 B( 7-C , 8-C ) : 1.3336 B( 7-C , 9-C ) : 1.3547 B( 8-C , 12-C ) : 1.3351 B( 9-C , 10-C ) : 1.3460 B( 9-C , 19-H ) : 1.0020 B( 10-C , 11-C ) : 1.3700 B( 10-C , 20-H ) : 0.9814 B( 11-C , 12-C ) : 1.3785 B( 11-C , 21-H ) : 0.9799 B( 12-C , 22-H ) : 0.9862 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 20 sec Total time .... 20.631 sec Sum of individual times .... 21.772 sec (105.5%) Fock matrix formation .... 18.061 sec ( 87.5%) Coulomb formation .... 12.110 sec ( 67.1% of F) XC integration .... 4.744 sec ( 26.3% of F) Basis function eval. .... 0.132 sec ( 2.8% of XC) Density eval. .... 0.180 sec ( 3.8% of XC) XC-Functional eval. .... 0.025 sec ( 0.5% of XC) XC-Potential eval. .... 0.310 sec ( 6.5% of XC) Diagonalization .... 0.616 sec ( 3.0%) Density matrix formation .... 0.179 sec ( 0.9%) Population analysis .... 0.140 sec ( 0.7%) Initial guess .... 0.996 sec ( 4.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.253 sec ( 1.2%) Grid generation .... 1.527 sec ( 7.4%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -499.999615308380 ------------------------- -------------------- ************************************************************ * 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 ... 23 Basis set dimensions ... 249 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 : -0.000694835 0.000305685 -0.000006858 2 C : -0.000681541 -0.000765811 0.000046750 3 C : -0.000295202 0.001127519 -0.000047579 4 C : 0.001388248 0.000626922 -0.000061455 5 C : 0.000053055 -0.000038156 -0.000000995 6 C : 0.000541885 -0.001214319 0.000050427 7 C : 0.000000178 -0.000009953 0.000025260 8 C : -0.001300879 0.000780410 -0.000014439 9 C : -0.000043578 -0.000029230 -0.000001609 10 C : 0.000416777 0.001085487 -0.000062619 11 C : 0.000710339 0.000227803 -0.000024019 12 C : 0.000587239 -0.000840129 0.000025757 13 C : -0.000679467 -0.001143487 0.000066274 14 H : -0.000158407 0.000080963 -0.000000628 15 H : -0.000060015 -0.000177341 0.000002091 16 H : 0.000004048 0.000058346 0.000007010 17 H : -0.000058034 -0.000244923 -0.000000363 18 H : 0.000004078 0.000216569 -0.000271222 19 H : 0.000016293 0.000244012 0.000262022 20 H : 0.000002033 0.000063759 0.000008052 21 H : 0.000173795 0.000068427 -0.000007546 22 H : 0.000039461 -0.000176362 0.000000436 23 H : 0.000034528 -0.000246192 0.000005254 Norm of the cartesian gradient ... 0.003827296 RMS gradient ... 0.000460752 MAX gradient ... 0.001388248 ------- TIMINGS ------- Total SCF gradient time ... 4.822 sec One electron gradient .... 0.041 sec ( 0.8%) Prescreening matrices .... 0.054 sec ( 1.1%) Two electron gradient .... 3.124 sec ( 64.8%) XC gradient .... 1.244 sec ( 25.8%) ************************************************************ * 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 ... fluoreneneutral.gbw Electron density file ... fluoreneneutral.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.03874 -0.69281 0.04356 Nuclear contribution : 0.05289 0.90846 -0.05446 ----------------------------------------- Total Dipole Moment : 0.01414 0.21565 -0.01090 ----------------------------------------- Magnitude (a.u.) : 0.21639 Magnitude (Debye) : 0.55001 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 23 Central differences ... used Number of displacements ... 138 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 ... >fluoreneneutral.lastscf Integral program output ... >fluoreneneutral.lastint Gradient program output ... >fluoreneneutral.lastgrad Dipole moment program output ... >fluoreneneutral.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: 101.18 cm**-1 7: 140.56 cm**-1 8: 217.94 cm**-1 9: 240.15 cm**-1 10: 278.40 cm**-1 11: 421.42 cm**-1 12: 425.34 cm**-1 13: 446.75 cm**-1 14: 481.79 cm**-1 15: 499.24 cm**-1 16: 550.01 cm**-1 17: 583.85 cm**-1 18: 627.90 cm**-1 19: 638.86 cm**-1 20: 718.55 cm**-1 21: 744.71 cm**-1 22: 755.38 cm**-1 23: 757.85 cm**-1 24: 813.39 cm**-1 25: 819.40 cm**-1 26: 850.63 cm**-1 27: 867.48 cm**-1 28: 889.62 cm**-1 29: 926.55 cm**-1 30: 963.91 cm**-1 31: 974.58 cm**-1 32: 1003.46 cm**-1 33: 1004.80 cm**-1 34: 1019.57 cm**-1 35: 1048.82 cm**-1 36: 1049.17 cm**-1 37: 1110.33 cm**-1 38: 1124.45 cm**-1 39: 1131.92 cm**-1 40: 1155.41 cm**-1 41: 1157.24 cm**-1 42: 1173.74 cm**-1 43: 1204.97 cm**-1 44: 1223.50 cm**-1 45: 1259.10 cm**-1 46: 1312.77 cm**-1 47: 1320.81 cm**-1 48: 1389.45 cm**-1 49: 1407.90 cm**-1 50: 1425.78 cm**-1 51: 1479.16 cm**-1 52: 1482.82 cm**-1 53: 1512.00 cm**-1 54: 1524.30 cm**-1 55: 1643.67 cm**-1 56: 1650.55 cm**-1 57: 1676.68 cm**-1 58: 1679.57 cm**-1 59: 3014.52 cm**-1 60: 3049.40 cm**-1 61: 3178.35 cm**-1 62: 3179.42 cm**-1 63: 3184.77 cm**-1 64: 3187.25 cm**-1 65: 3194.87 cm**-1 66: 3195.89 cm**-1 67: 3204.52 cm**-1 68: 3204.95 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 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 -0.003843 0.001415 -0.042442 0.000604 -0.002913 0.281589 1 -0.012356 0.003392 0.162811 -0.001461 -0.009560 0.069858 2 -0.228315 0.071391 -0.008167 0.003149 -0.167463 -0.008387 3 -0.001711 -0.002664 -0.148206 0.003299 -0.001012 0.200708 4 -0.005791 -0.009952 0.135236 0.003832 -0.004188 0.043176 5 -0.108282 -0.173593 -0.003388 0.095178 -0.071535 -0.006042 6 -0.001630 0.003176 0.068681 -0.002046 0.001784 0.235367 7 -0.005738 0.010646 0.039661 -0.004944 0.006045 0.078181 8 -0.105104 0.196232 -0.004208 -0.083736 0.114171 -0.008673 9 0.001932 0.001454 0.017487 -0.001283 0.003652 0.122113 10 0.005406 0.005447 -0.118427 -0.002567 0.011852 -0.060466 11 0.102639 0.089973 0.005400 -0.067551 0.214408 0.001185 12 0.003390 -0.000218 -0.031926 -0.001382 0.002622 0.048704 13 0.009769 -0.000463 -0.141081 -0.003870 0.008300 -0.073129 14 0.180638 -0.017312 0.006280 -0.097692 0.146594 0.003586 15 0.001979 -0.002951 -0.177349 0.001954 0.003599 0.138413 16 0.005763 -0.010562 -0.019369 0.000203 0.010330 -0.107218 17 0.107057 -0.195394 0.004182 0.000615 0.189599 0.002995 18 0.003018 0.000075 -0.007513 0.003161 0.000249 -0.002589 19 0.009314 0.000525 -0.135368 0.011088 0.000232 -0.050779 20 0.173334 0.000079 0.011469 0.184473 0.001540 0.002271 21 0.001840 -0.001675 -0.031237 -0.000882 -0.003919 -0.128518 22 0.005928 -0.004290 -0.116478 -0.001982 -0.011376 -0.046537 23 0.104273 -0.086999 0.004301 -0.066470 -0.215932 0.004631 24 0.003497 0.000406 0.014863 -0.001916 -0.002888 -0.057088 25 0.009978 0.001715 -0.144282 -0.003505 -0.007637 -0.067411 26 0.180598 0.022524 0.005050 -0.096539 -0.150357 0.004759 27 -0.002182 -0.003564 -0.063846 -0.000813 -0.001850 -0.224999 28 -0.005421 -0.010892 0.047080 -0.005036 -0.006330 0.105100 29 -0.101417 -0.197153 -0.004247 -0.084742 -0.114595 -0.002046 30 -0.004687 -0.001573 0.061384 -0.000656 0.003494 -0.271258 31 -0.012401 -0.004771 0.156958 -0.001723 0.008745 0.102807 32 -0.226785 -0.075063 -0.009836 0.001325 0.167534 0.000000 33 -0.002243 0.002853 0.163094 0.000084 0.001192 -0.194342 34 -0.006202 0.008689 0.117256 0.003902 0.003669 0.066798 35 -0.110765 0.170232 -0.006318 0.095862 0.072373 0.000427 36 0.001989 0.003235 0.173931 -0.001917 -0.004162 -0.149842 37 0.005557 0.010799 -0.039781 0.000743 -0.009999 -0.090612 38 0.102071 0.196658 -0.000194 0.004089 -0.187943 0.007111 39 -0.007289 0.002396 -0.015708 0.000790 -0.007595 0.281339 40 -0.022882 0.006530 0.264323 -0.001221 -0.023805 0.060931 41 -0.424827 0.133891 -0.014160 0.028670 -0.430243 -0.007436 42 -0.003314 -0.005290 -0.218020 0.006188 -0.003449 0.102048 43 -0.010790 -0.018383 0.205467 0.009674 -0.012669 0.144972 44 -0.200364 -0.327522 -0.003837 0.216622 -0.223810 -0.010124 45 -0.002932 0.004858 0.218946 -0.003729 0.001312 0.312217 46 -0.010907 0.018247 0.080727 -0.006369 0.005391 0.096295 47 -0.201405 0.339844 -0.009586 -0.103582 0.103937 -0.011382 48 0.003064 -0.004705 -0.332986 0.004014 0.004791 0.125940 49 0.009330 -0.019275 -0.061186 0.002726 0.013418 -0.108215 50 0.172311 -0.358611 0.010944 0.039386 0.246172 0.002175 51 -0.002176 0.091249 -0.006846 -0.016701 0.202536 -0.002678 52 -0.075131 -0.002468 -0.144685 -0.365065 -0.014534 -0.060838 53 0.246631 -0.003403 0.019602 0.507801 0.000773 0.009962 54 0.009953 -0.090883 -0.007723 0.031464 -0.202088 -0.003373 55 0.101060 0.003378 -0.126767 0.419018 0.015541 -0.062056 56 0.236858 -0.000363 0.017119 0.464195 0.006723 -0.004646 57 -0.003368 -0.005608 -0.210606 0.000683 -0.001244 -0.301935 58 -0.010874 -0.019147 0.106183 -0.006964 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0.003036 0.002018 -0.000932 0.123914 0.094897 -0.001998 7 0.008655 0.005784 0.003316 -0.072228 -0.111162 -0.005586 8 0.159834 0.107693 0.044779 0.003191 0.003393 -0.108596 9 -0.001858 -0.003229 0.002074 0.045754 0.143513 -0.000911 10 -0.005974 -0.010103 0.010641 -0.205391 0.070316 -0.002009 11 -0.110340 -0.185610 0.135675 0.013797 -0.007106 -0.031157 12 -0.001788 -0.001240 -0.003395 0.034228 -0.119733 0.002909 13 -0.006075 -0.004541 -0.005608 -0.173873 0.012251 0.008623 14 -0.110034 -0.082505 -0.152741 0.005365 0.002267 0.158288 15 0.002934 0.001950 0.000884 -0.088836 -0.157464 0.002070 16 0.008362 0.006213 0.000728 -0.125394 -0.035462 0.005566 17 0.156545 0.113516 -0.021926 0.007206 0.005197 0.104236 18 -0.000571 -0.000169 0.003170 -0.122528 0.308442 -0.000988 19 -0.001745 0.000187 0.002374 0.006997 -0.018442 0.000041 20 -0.031683 0.000245 0.039273 0.002039 -0.004185 0.000491 21 -0.001631 0.003348 0.001830 0.069061 0.135385 0.000566 22 -0.004847 0.010230 0.004497 0.198586 -0.086634 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-0.069900 0.124015 -0.123753 -0.123740 -0.090367 -0.000045 38 0.002361 -0.006440 0.007831 0.001562 0.000404 -0.000003 39 0.049154 -0.153046 -0.139264 0.067303 -0.070332 -0.000111 40 -0.220805 -0.256267 -0.201632 -0.118660 0.131141 -0.000280 41 0.011029 0.016388 0.013256 0.005317 -0.005844 -0.000003 42 0.205282 -0.242152 -0.248323 -0.011722 -0.000954 0.000515 43 -0.236652 0.127245 0.165099 -0.128053 0.154020 0.000741 44 0.009038 -0.003748 -0.005171 0.005914 -0.006864 -0.000052 45 0.342493 -0.062301 -0.013334 0.256876 -0.276824 0.000089 46 0.017145 -0.174366 -0.141265 0.085600 -0.094326 -0.005264 47 -0.006565 0.009113 0.006463 -0.008558 0.009435 0.000222 48 0.292074 -0.157231 -0.035393 -0.224307 0.315171 0.000088 49 0.015521 0.091335 0.150833 -0.031984 0.071008 -0.000864 50 -0.005731 -0.001229 -0.006141 0.005911 -0.009695 0.000037 51 -0.009052 -0.003916 -0.120773 0.051000 -0.002915 0.036420 52 -0.109135 -0.066136 0.007055 -0.003125 0.002248 0.464124 53 0.057389 0.054893 0.002226 -0.000120 0.005576 0.579657 54 -0.010683 -0.005737 -0.121648 0.050905 -0.003342 0.012774 55 -0.115234 -0.072148 0.006926 -0.002989 0.001770 0.354391 56 -0.045581 -0.047604 0.001463 -0.001332 -0.005402 -0.562599 57 -0.323026 0.039606 0.007746 0.283566 0.218720 -0.000809 58 0.058300 -0.179033 0.140345 -0.135220 -0.106708 -0.005596 59 0.002592 0.007756 -0.006337 0.002072 0.001752 0.000250 60 -0.071476 0.122470 -0.115055 0.095468 0.072989 0.000035 61 -0.195075 -0.277893 0.223641 0.123905 0.097516 -0.000218 62 0.011945 0.012781 -0.009946 -0.008115 -0.006242 -0.000011 63 -0.215877 0.255201 -0.266587 0.008967 0.021858 -0.000414 64 -0.195225 0.095589 -0.132111 0.153372 0.131924 0.000792 65 0.014789 -0.010873 0.012854 -0.007892 -0.007060 -0.000044 66 -0.278988 0.169605 -0.055540 -0.263888 -0.263345 -0.000198 67 0.052010 0.070401 -0.144678 0.076564 0.098997 -0.000848 68 0.002353 -0.007214 0.008115 0.000816 -0.000238 0.000096 60 61 62 63 64 65 0 -0.000021 -0.004814 0.045388 0.014214 -0.013334 -0.010103 1 -0.000020 0.001247 -0.012269 -0.005107 0.006095 0.001263 2 -0.000024 0.000022 -0.000144 0.000028 -0.000100 0.000115 3 -0.000011 0.004502 -0.029742 0.007526 -0.021900 0.013399 4 0.000005 0.004554 -0.029047 0.009574 -0.024323 0.011893 5 -0.000011 -0.000330 0.002122 -0.000660 0.001720 -0.000887 6 0.000023 0.001228 -0.013375 -0.008560 0.012426 -0.004119 7 0.000004 -0.003969 0.042471 0.028298 -0.041292 0.015519 8 -0.000343 0.000201 -0.002106 -0.001408 0.002054 -0.000780 9 0.000037 -0.000130 0.002156 0.001061 -0.001883 0.000846 10 0.000037 0.000073 -0.000135 0.000212 -0.000076 -0.000121 11 0.000871 0.000002 -0.000027 -0.000027 0.000033 -0.000009 12 0.000008 0.000350 -0.001087 0.001249 -0.001428 -0.000535 13 0.000048 0.000293 -0.000922 0.000702 -0.000631 -0.000785 14 0.000200 -0.000027 0.000072 -0.000067 0.000065 0.000053 15 0.000001 0.001718 -0.006893 0.007572 -0.010190 -0.003871 16 -0.000003 -0.007590 0.031135 -0.031391 0.044131 0.012394 17 0.000009 0.000383 -0.001617 0.001611 -0.002277 -0.000612 18 0.001439 0.000086 -0.000038 0.000012 -0.000010 -0.000128 19 0.000868 0.000231 0.000286 -0.000022 -0.000160 -0.000188 20 0.091449 -0.000011 -0.000006 0.000001 -0.000000 0.000015 21 -0.000008 -0.002352 -0.000501 0.001551 0.001305 0.002624 22 0.000037 0.000147 0.000114 -0.000413 -0.000143 0.000365 23 0.000877 0.000033 0.000006 -0.000001 -0.000012 -0.000071 24 0.000008 0.000886 -0.000118 0.001622 0.000785 -0.001278 25 0.000053 -0.001061 0.000114 -0.001156 -0.000394 0.001952 26 0.000189 0.000039 -0.000002 0.000018 0.000001 -0.000088 27 -0.000032 0.020040 0.003923 -0.016137 -0.010673 -0.015721 28 0.000016 0.044960 0.008802 -0.037573 -0.025013 -0.042478 29 -0.000344 -0.002867 -0.000558 0.002390 0.001592 0.002649 30 0.000020 -0.048118 -0.008180 0.013149 0.003716 -0.047341 31 -0.000028 -0.007456 -0.001366 0.004093 0.002308 -0.003461 32 -0.000034 0.001366 0.000239 -0.000485 -0.000198 0.001141 33 0.000011 0.022921 0.002123 0.015846 0.015333 0.021623 34 0.000001 -0.028070 -0.002255 -0.023146 -0.020868 -0.021111 35 -0.000018 0.001075 0.000081 0.000927 0.000818 0.000721 36 -0.000001 0.009797 -0.000576 0.017136 0.009601 -0.016448 37 -0.000003 0.027891 -0.001513 0.047235 0.027243 -0.039845 38 0.000008 -0.001725 0.000087 -0.002913 -0.001683 0.002489 39 0.000008 0.057959 -0.540981 -0.170648 0.161682 0.111686 40 -0.000000 -0.015217 0.142418 0.045823 -0.044628 -0.028054 41 0.000348 -0.000198 0.001881 0.000525 -0.000406 -0.000468 42 0.000061 -0.054444 0.352035 -0.101040 0.269308 -0.144061 43 0.000084 -0.053870 0.347148 -0.101233 0.267761 -0.140988 44 0.000208 0.003880 -0.025057 0.007319 -0.019343 0.010260 45 -0.000018 -0.013214 0.140661 0.091825 -0.133471 0.048430 46 -0.000138 0.047113 -0.499881 -0.326826 0.474672 -0.173479 47 0.001470 -0.002337 0.024945 0.016327 -0.023713 0.008692 48 -0.000008 -0.023014 0.093927 -0.093738 0.130711 0.037153 49 -0.000037 0.086843 -0.362979 0.357683 -0.506824 -0.137393 50 -0.000229 -0.004348 0.018384 -0.018046 0.025783 0.006903 51 -0.033580 0.000529 -0.000467 -0.001708 0.000486 -0.001095 52 -0.434867 -0.001593 -0.001846 0.000378 0.001634 0.001024 53 -0.498371 -0.001764 -0.002054 0.000296 0.001505 0.001171 54 0.016044 0.000602 -0.000407 -0.001735 0.000435 -0.001148 55 0.423079 -0.001392 -0.001575 0.000365 0.001416 0.000907 56 -0.611363 0.001929 0.002217 -0.000300 -0.001629 -0.001253 57 -0.000001 -0.217419 -0.042326 0.177155 0.117340 0.188183 58 -0.000247 -0.529966 -0.103085 0.432470 0.286328 0.464336 59 0.001511 0.033349 0.006503 -0.027245 -0.018047 -0.029345 60 -0.000001 0.572495 0.096698 -0.157146 -0.045325 0.528493 61 -0.000002 0.080530 0.013669 -0.023873 -0.008007 0.071101 62 0.000335 -0.015843 -0.002681 0.004482 0.001366 -0.014514 63 -0.000041 -0.271236 -0.023067 -0.204302 -0.187105 -0.215388 64 0.000081 0.338671 0.028479 0.257951 0.235282 0.263734 65 0.000205 -0.012840 -0.001071 -0.009881 -0.008985 -0.009944 66 -0.000011 -0.125130 0.006366 -0.208815 -0.120406 0.175234 67 -0.000056 -0.323502 0.015639 -0.539128 -0.312953 0.448587 68 -0.000251 0.020077 -0.000970 0.033492 0.019493 -0.027928 66 67 68 0 -0.038454 0.016266 0.053995 1 0.006656 -0.004472 -0.015333 2 0.000323 -0.000043 -0.000115 3 0.028038 0.009309 0.037891 4 0.022510 0.009979 0.038937 5 -0.001730 -0.000713 -0.002815 6 -0.010192 0.001514 0.005667 7 0.040978 -0.007919 -0.028745 8 -0.002075 0.000411 0.001484 9 0.002401 -0.000325 -0.001703 10 -0.000766 -0.000016 0.000151 11 0.000002 0.000009 0.000024 12 -0.001790 -0.000306 -0.001233 13 -0.001841 -0.000191 -0.000824 14 0.000132 0.000020 0.000062 15 -0.013692 -0.001136 -0.009700 16 0.047910 0.002346 0.027639 17 -0.002424 -0.000105 -0.001360 18 -0.000039 -0.000005 -0.000005 19 0.000350 0.000094 -0.000217 20 -0.000015 -0.000011 0.000014 21 -0.000838 -0.001224 0.000451 22 -0.000244 0.000167 0.000029 23 0.000033 0.000009 -0.000013 24 0.000485 -0.001303 0.000304 25 -0.000440 0.001251 -0.000333 26 0.000021 -0.000044 0.000017 27 0.004451 0.006468 -0.001558 28 0.012756 0.021302 -0.005025 29 -0.000793 -0.001303 0.000308 30 0.018686 0.047978 -0.010077 31 0.001809 0.008446 -0.001917 32 -0.000480 -0.001421 0.000309 33 -0.003295 0.038023 -0.009885 34 0.001718 -0.048552 0.012263 35 -0.000029 0.001871 -0.000472 36 0.006451 -0.014552 0.005224 37 0.016380 -0.030246 0.011291 38 -0.001021 0.001936 -0.000716 39 0.425691 -0.179575 -0.593275 40 -0.108612 0.047441 0.157266 41 -0.001669 0.000600 0.001955 42 -0.288516 -0.105996 -0.420811 43 -0.279869 -0.105395 -0.416896 44 0.020418 0.007654 0.030310 45 0.125066 -0.022680 -0.082647 46 -0.450964 0.083371 0.303903 47 0.022668 -0.004197 -0.015286 48 0.141307 0.007150 0.082036 49 -0.538079 -0.023908 -0.305044 50 0.027411 0.001163 0.015482 51 -0.000637 0.000528 0.000540 52 -0.001613 -0.000656 0.001264 53 -0.001983 -0.000545 0.001146 54 -0.000583 0.000550 0.000510 55 -0.001334 -0.000619 0.001140 56 0.002074 0.000623 -0.001314 57 -0.055034 -0.087773 0.020739 58 -0.136607 -0.220565 0.052191 59 0.008652 0.013892 -0.003292 60 -0.207973 -0.524034 0.109027 61 -0.028471 -0.075423 0.015845 62 0.005744 0.014718 -0.003079 63 0.025409 -0.421746 0.107425 64 -0.029380 0.528879 -0.134385 65 0.001080 -0.020249 0.005145 66 -0.071926 0.133578 -0.050146 67 -0.185927 0.336591 -0.127075 68 0.011590 -0.020993 0.007944 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 101.18 0.863569 ( 0.043658 -0.045259 -0.927154) 7: 140.56 0.015433 ( 0.055038 0.083201 -0.074035) 8: 217.94 0.231479 ( 0.028233 0.479865 0.020293) 9: 240.15 7.138963 ( 0.003970 0.056993 2.671273) 10: 278.40 0.026929 ( 0.072924 -0.142617 0.035662) 11: 421.42 0.479026 ( 0.065574 0.687793 -0.040829) 12: 425.34 7.350010 ( 0.102101 0.150636 2.704976) 13: 446.75 0.013737 ( -0.081965 -0.074944 -0.037444) 14: 481.79 0.599204 ( -0.089267 0.018742 -0.768690) 15: 499.24 0.241092 ( -0.489063 0.042101 -0.011677) 16: 550.01 0.335620 ( -0.574717 0.072918 0.001626) 17: 583.85 0.008309 ( -0.048236 -0.075293 -0.017692) 18: 627.90 7.889502 ( 2.802647 -0.180481 -0.045815) 19: 638.86 0.214765 ( 0.071532 0.456337 -0.037482) 20: 718.55 18.243214 ( 0.054055 0.141051 4.268536) 21: 744.71 0.091899 ( -0.020420 -0.005761 -0.302405) 22: 755.38 96.524863 ( -0.102909 -0.650830 -9.802586) 23: 757.85 0.005879 ( -0.012708 0.042875 -0.062288) 24: 813.39 0.011571 ( -0.028169 -0.092149 0.047816) 25: 819.40 0.018677 ( 0.134728 -0.021247 -0.008585) 26: 850.63 0.323645 ( -0.014243 -0.568624 -0.010439) 27: 867.48 1.427068 ( 0.062863 0.001613 1.192943) 28: 889.62 0.003217 ( 0.049984 -0.000703 -0.026799) 29: 926.55 0.298821 ( 0.023250 0.052240 -0.543647) 30: 963.91 0.005912 ( 0.072313 -0.010022 -0.024137) 31: 974.58 3.504456 ( 0.011426 0.165092 1.864690) 32: 1003.46 0.007906 ( 0.084639 -0.010909 -0.024962) 33: 1004.80 0.016889 ( -0.096132 0.042171 -0.076611) 34: 1019.57 0.365999 ( -0.599516 0.080670 0.008510) 35: 1048.82 0.950185 ( 0.632402 -0.741084 0.032356) 36: 1049.17 6.866994 ( 2.620140 0.002570 -0.043055) 37: 1110.33 3.118489 ( 0.089315 1.760917 -0.098395) 38: 1124.45 0.081279 ( -0.048873 0.279981 -0.022384) 39: 1131.92 0.004053 ( 0.053645 0.033885 -0.005155) 40: 1155.41 0.559124 ( -0.694135 0.278030 -0.000478) 41: 1157.24 0.028329 ( -0.041151 0.162557 -0.014521) 42: 1173.74 1.120147 ( -1.036512 0.213851 -0.007570) 43: 1204.97 3.604767 ( -0.098703 -1.892140 0.121785) 44: 1223.50 3.228287 ( 1.793845 -0.101066 -0.013894) 45: 1259.10 0.780380 ( 0.006974 0.882831 -0.030680) 46: 1312.77 0.066865 ( 0.204639 -0.157857 0.008324) 47: 1320.81 2.351850 ( 0.066165 1.529278 -0.093703) 48: 1389.45 12.338682 ( -0.256284 -3.496576 0.216689) 49: 1407.90 13.138225 ( -3.620800 0.155656 0.061696) 50: 1425.78 0.074737 ( -0.028391 -0.271047 0.021540) 51: 1479.16 19.308162 ( 4.393128 -0.029969 -0.087708) 52: 1482.82 15.502430 ( 0.196887 -3.926211 0.220304) 53: 1512.00 4.658976 ( -2.154447 0.125679 0.039216) 54: 1524.30 0.728692 ( 0.148542 0.839440 -0.044357) 55: 1643.67 0.995248 ( -0.065759 -0.994003 0.053676) 56: 1650.55 0.365093 ( 0.601473 -0.057577 0.002690) 57: 1676.68 2.955377 ( -1.715419 0.109272 0.027847) 58: 1679.57 0.101175 ( 0.112531 0.296155 -0.028345) 59: 3014.52 9.395481 ( -0.205524 -3.057997 -0.043507) 60: 3049.40 5.034843 ( 0.043610 -0.083719 2.241859) 61: 3178.35 1.118246 ( 0.780136 0.711942 -0.052647) 62: 3179.42 0.983419 ( -0.589350 0.796758 -0.035532) 63: 3184.77 2.552728 ( 1.563603 -0.328091 -0.015205) 64: 3187.25 1.742061 ( -0.444076 -1.240283 0.080977) 65: 3194.87 4.677298 ( -1.696115 -1.336898 0.114879) 66: 3195.89 9.502662 ( -0.236964 3.069737 -0.152392) 67: 3204.52 13.505744 ( 3.526799 -1.033114 -0.010519) 68: 3204.95 6.042257 ( 2.342852 0.740685 -0.068473) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 63 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 166.22 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (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 ... -499.99961531 Eh Zero point energy ... 0.18795180 Eh 117.94 kcal/mol Thermal vibrational correction ... 0.00608019 Eh 3.82 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 -499.80275077 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00891273 Eh 5.59 kcal/mol Non-thermal (ZPE) correction 0.18795180 Eh 117.94 kcal/mol ----------------------------------------------------------------------- Total correction 0.19686454 Eh 123.53 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -499.80275077 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -499.80180656 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.00976591 Eh 6.13 kcal/mol Rotational entropy ... 0.01353203 Eh 8.49 kcal/mol Translational entropy ... 0.01959093 Eh 12.29 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04288887 Eh 26.91 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 = 1122025.2346094 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= 1122025.2346 T*S(rot)= 9.14 kcal/mol T*S(tot)= 27.56 kcal/mol sn= 2 qrot/sn= 561012.6173 T*S(rot)= 8.73 kcal/mol T*S(tot)= 27.15 kcal/mol sn= 3 qrot/sn= 374008.4115 T*S(rot)= 8.49 kcal/mol T*S(tot)= 26.91 kcal/mol sn= 4 qrot/sn= 280506.3087 T*S(rot)= 8.32 kcal/mol T*S(tot)= 26.74 kcal/mol sn= 5 qrot/sn= 224405.0469 T*S(rot)= 8.19 kcal/mol T*S(tot)= 26.61 kcal/mol sn= 6 qrot/sn= 187004.2058 T*S(rot)= 8.08 kcal/mol T*S(tot)= 26.50 kcal/mol sn= 7 qrot/sn= 160289.3192 T*S(rot)= 7.99 kcal/mol T*S(tot)= 26.41 kcal/mol sn= 8 qrot/sn= 140253.1543 T*S(rot)= 7.91 kcal/mol T*S(tot)= 26.33 kcal/mol sn= 9 qrot/sn= 124669.4705 T*S(rot)= 7.84 kcal/mol T*S(tot)= 26.26 kcal/mol sn=10 qrot/sn= 112202.5235 T*S(rot)= 7.78 kcal/mol T*S(tot)= 26.20 kcal/mol sn=11 qrot/sn= 102002.2941 T*S(rot)= 7.72 kcal/mol T*S(tot)= 26.14 kcal/mol sn=12 qrot/sn= 93502.1029 T*S(rot)= 7.67 kcal/mol T*S(tot)= 26.09 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -499.80180656 Eh Total entropy correction ... -0.04288887 Eh -26.91 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -499.84469544 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.15491987 Eh 97.21 kcal/mol Total Time for Numerical Frequencies : 1407.454 sec Time for Reference State(s) : 13.723 sec Time for Displacements : 1387.837 sec Timings for individual modules: Sum of individual times ... 73.712 sec (= 1.229 min) GTO integral calculation ... 14.557 sec (= 0.243 min) 19.7 % SCF iterations ... 38.249 sec (= 0.637 min) 51.9 % SCF Gradient evaluation ... 20.907 sec (= 0.348 min) 28.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 24 minutes 39 seconds 72 msec