***************** * 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 4.0.1.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Ute Becker : Parallelization Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Dagmar Lenk : GEPOL surface Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2 Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Georgi Stoychev : AutoAux 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, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD 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: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) 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 = propenerad.inp | 1> # tetraphenylpropene radical | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %scf | 9> MaxIter 200 | 10> SOSCFStart 0.00033 | 11> end | 12> | 13> * xyz 0 2 | 14> C -3.05195107882754 1.57458971244428 -0.24205224679796 | 15> C -3.18028491418887 0.29216460485077 -0.95095098350367 | 16> C -1.85729481601890 2.01240347781944 0.34905963061138 | 17> C -0.71329855938175 1.32184866846401 0.74910272161109 newGTO "def2-TZVPP" end | 18> C -0.68892474594432 -0.12365859391192 0.99754598392926 | 19> C -4.19871179618751 2.48663695271570 -0.23927321218439 | 20> C 0.49729090195503 2.09175666812218 1.02833858804134 | 21> H -1.81443827775854 3.09083247398724 0.52862638951887 | 22> C -4.39549933286107 3.40889198822042 0.80857056906139 | 23> C -5.13105709411641 2.49978123441236 -1.29620596992743 | 24> C -6.19352673066590 3.39362932347046 -1.30921605069919 | 25> C -6.36762332996262 4.29960060348319 -0.26351266521673 | 26> C -5.46139403060390 4.29960093038508 0.79564993110835 | 27> C -4.32313943806309 -0.51194539568424 -0.79809061390583 | 28> C -2.17880303062166 -0.15215715616177 -1.82947525920295 | 29> C -2.31114338614445 -1.34956963213171 -2.52132171783696 | 30> C -3.44537071758672 -2.14068824401134 -2.34753515465830 | 31> C -4.45070187572679 -1.71538907048874 -1.48106634887109 | 32> C 1.41196025129255 1.68721172257310 2.02075633350117 | 33> C 2.54060092811969 2.44305783969271 2.30897959651166 | 34> C 0.77888597497884 3.28344251838608 0.33186095889039 | 35> C 1.90997062143043 4.03645562884809 0.62023013282329 | 36> C 2.79824952883210 3.62258898904185 1.61143772051877 | 37> H -3.71581839467262 3.40290515128697 1.66355620133851 | 38> H -7.20816082162102 4.99810340462630 -0.27179347169187 | 39> H -5.59410845442374 4.99347958755333 1.63009130405111 | 40> H -5.00109712394940 1.81063149451967 -2.13261369113777 | 41> H -6.89171454972191 3.38826994507921 -2.15063369755142 | 42> H -5.11486645954290 -0.19261734464038 -0.11693145342022 | 43> H -3.54595543096345 -3.08512832362510 -2.88754215219559 | 44> H -5.34282708278395 -2.32960555179659 -1.33363700319215 | 45> H -1.29228597226474 0.46676019506367 -1.98017160722427 | 46> H -1.52112479265277 -1.66735555093933 -3.20656562172454 | 47> H 1.21816419735275 0.77650004298564 2.58928661370734 | 48> H 0.11039463684172 3.60647579729268 -0.46888858210794 | 49> H 2.10566584471024 4.95185341503635 0.05643892156775 | 50> H 3.68907865793009 4.21406244762517 1.83564519917695 | 51> H 3.22622260701759 2.11209453457136 3.09339117789706 | 52> C 0.38661954218466 -0.91600494732905 0.56471345000605 | 53> C 0.41910308807074 -2.28116097058761 0.82214517682119 | 54> H 1.20110347189109 -0.45235946637526 0.00411430169184 | 55> C -0.61535097606776 -2.88616512067707 1.53366588441570 | 56> C -1.68497573643662 -2.11165307480156 1.97862586424439 | 57> C -1.72338511814897 -0.74896791303087 1.71002801464624 | 58> H 1.26055163247009 -2.87934929484423 0.46318068908128 | 59> H -0.58571512633813 -3.95785973621459 1.74532423971287 | 60> H -2.49681264079592 -2.57358026940719 2.54658183180625 | 61> H -2.55828005003370 -0.14725369589875 2.07369007675879 | 62> * | 63> | 64> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.051951 1.574590 -0.242052 C -3.180285 0.292165 -0.950951 C -1.857295 2.012403 0.349060 C -0.713299 1.321849 0.749103 C -0.688925 -0.123659 0.997546 C -4.198712 2.486637 -0.239273 C 0.497291 2.091757 1.028339 H -1.814438 3.090832 0.528626 C -4.395499 3.408892 0.808571 C -5.131057 2.499781 -1.296206 C -6.193527 3.393629 -1.309216 C -6.367623 4.299601 -0.263513 C -5.461394 4.299601 0.795650 C -4.323139 -0.511945 -0.798091 C -2.178803 -0.152157 -1.829475 C -2.311143 -1.349570 -2.521322 C -3.445371 -2.140688 -2.347535 C -4.450702 -1.715389 -1.481066 C 1.411960 1.687212 2.020756 C 2.540601 2.443058 2.308980 C 0.778886 3.283443 0.331861 C 1.909971 4.036456 0.620230 C 2.798250 3.622589 1.611438 H -3.715818 3.402905 1.663556 H -7.208161 4.998103 -0.271793 H -5.594108 4.993480 1.630091 H -5.001097 1.810631 -2.132614 H -6.891715 3.388270 -2.150634 H -5.114866 -0.192617 -0.116931 H -3.545955 -3.085128 -2.887542 H -5.342827 -2.329606 -1.333637 H -1.292286 0.466760 -1.980172 H -1.521125 -1.667356 -3.206566 H 1.218164 0.776500 2.589287 H 0.110395 3.606476 -0.468889 H 2.105666 4.951853 0.056439 H 3.689079 4.214062 1.835645 H 3.226223 2.112095 3.093391 C 0.386620 -0.916005 0.564713 C 0.419103 -2.281161 0.822145 H 1.201103 -0.452359 0.004114 C -0.615351 -2.886165 1.533666 C -1.684976 -2.111653 1.978626 C -1.723385 -0.748968 1.710028 H 1.260552 -2.879349 0.463181 H -0.585715 -3.957860 1.745324 H -2.496813 -2.573580 2.546582 H -2.558280 -0.147254 2.073690 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.767352 2.975543 -0.457412 1 C 6.0000 0 12.011 -6.009868 0.552111 -1.797037 2 C 6.0000 0 12.011 -3.509779 3.802891 0.659627 3 C 6.0000 0 12.011 -1.347939 2.497932 1.415599 4 C 6.0000 0 12.011 -1.301879 -0.233681 1.885089 5 C 6.0000 0 12.011 -7.934415 4.699063 -0.452161 6 C 6.0000 0 12.011 0.939744 3.952847 1.943278 7 H 1.0000 0 1.008 -3.428791 5.840827 0.998959 8 C 6.0000 0 12.011 -8.306290 6.441872 1.527977 9 C 6.0000 0 12.011 -9.696293 4.723902 -2.449474 10 C 6.0000 0 12.011 -11.704069 6.413030 -2.474060 11 C 6.0000 0 12.011 -12.033064 8.125068 -0.497967 12 C 6.0000 0 12.011 -10.320539 8.125068 1.503560 13 C 6.0000 0 12.011 -8.169550 -0.967437 -1.508173 14 C 6.0000 0 12.011 -4.117341 -0.287535 -3.457207 15 C 6.0000 0 12.011 -4.367428 -2.550317 -4.764608 16 C 6.0000 0 12.011 -6.510807 -4.045315 -4.436199 17 C 6.0000 0 12.011 -8.410608 -3.241616 -2.798810 18 C 6.0000 0 12.011 2.668218 3.188368 3.818676 19 C 6.0000 0 12.011 4.801040 4.616710 4.363339 20 C 6.0000 0 12.011 1.471881 6.204807 0.627126 21 C 6.0000 0 12.011 3.609321 7.627796 1.172065 22 C 6.0000 0 12.011 5.287925 6.845701 3.045176 23 H 1.0000 0 1.008 -7.021879 6.430559 3.143666 24 H 1.0000 0 1.008 -13.621450 9.445047 -0.513615 25 H 1.0000 0 1.008 -10.571333 9.436309 3.080426 26 H 1.0000 0 1.008 -9.450704 3.421598 -4.030056 27 H 1.0000 0 1.008 -13.023453 6.402902 -4.064109 28 H 1.0000 0 1.008 -9.665697 -0.363994 -0.220968 29 H 1.0000 0 1.008 -6.700885 -5.830048 -5.456664 30 H 1.0000 0 1.008 -10.096480 -4.402316 -2.520209 31 H 1.0000 0 1.008 -2.442067 0.882049 -3.741982 32 H 1.0000 0 1.008 -2.874509 -3.150845 -6.059531 33 H 1.0000 0 1.008 2.301997 1.467372 4.893043 34 H 1.0000 0 1.008 0.208616 6.815252 -0.886071 35 H 1.0000 0 1.008 3.979132 9.357647 0.106654 36 H 1.0000 0 1.008 6.971348 7.963424 3.468867 37 H 1.0000 0 1.008 6.096677 3.991280 5.845662 38 C 6.0000 0 12.011 0.730605 -1.730998 1.067154 39 C 6.0000 0 12.011 0.791990 -4.310770 1.553629 40 H 1.0000 0 1.008 2.269757 -0.854836 0.007775 41 C 6.0000 0 12.011 -1.162845 -5.454062 2.898209 42 C 6.0000 0 12.011 -3.184143 -3.990446 3.739061 43 C 6.0000 0 12.011 -3.256726 -1.415344 3.231485 44 H 1.0000 0 1.008 2.382097 -5.441182 0.875285 45 H 1.0000 0 1.008 -1.106841 -7.479271 3.298185 46 H 1.0000 0 1.008 -4.718292 -4.863362 4.812342 47 H 1.0000 0 1.008 -4.834449 -0.278269 3.918706 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.470925269614 0.00000000 0.00000000 C 1 2 0 1.402960345496 123.32743639 0.00000000 C 3 1 2 1.394857646708 131.66114704 340.13090441 C 4 3 1 1.466904694571 123.37055963 340.36476205 C 1 2 3 1.465229686568 118.38030369 175.20721911 C 4 3 1 1.461594280551 118.24962227 164.95386092 H 3 1 2 1.094116083216 114.21070055 160.09972588 C 6 1 2 1.409700774987 121.19083045 152.94442423 C 6 1 2 1.409449318387 121.47335878 331.45333853 C 10 6 1 1.388515537221 121.27833001 181.98336324 C 11 10 6 1.394485265790 120.44643525 359.57468986 C 9 6 1 1.389122337742 121.31130518 178.21741495 C 2 1 3 1.405729578651 121.14749535 139.13557438 C 2 1 3 1.404347782216 121.00520309 317.49356613 C 15 2 1 1.389230769035 121.08512869 181.36877116 C 16 15 2 1.393751077845 120.30953558 359.59384222 C 14 2 1 1.389605954392 121.10291204 179.19374354 C 7 4 3 1.408960472508 121.40049856 146.91559507 C 19 7 4 1.388598494704 121.16876394 181.90156170 C 7 4 3 1.408720000134 121.11211194 328.23487801 C 21 7 4 1.389078112433 121.24565962 178.22867892 C 22 21 7 1.393849882442 120.37049106 0.13932330 H 9 6 1 1.092246515835 119.43215577 356.24233314 H 12 11 10 1.092921776635 120.36824934 180.40903222 H 13 9 6 1.093331200525 119.53656720 179.18227177 H 10 6 1 1.091510345320 119.33933418 0.44992099 H 11 10 6 1.093379444680 119.51626113 179.13490813 H 14 2 1 1.092144625330 119.33624775 358.07675958 H 17 16 15 1.092562083332 120.26208549 180.36258865 H 18 14 2 1.093107809388 119.68652257 179.09864968 H 15 2 1 1.091641228478 119.08499714 0.27941689 H 16 15 2 1.093012569036 119.60124364 179.39790138 H 19 7 4 1.090953414849 119.43469821 0.43821696 H 21 7 4 1.091984888107 119.36822957 356.48280132 H 22 21 7 1.092753520819 119.52666755 179.46669203 H 23 22 21 1.092559555788 120.31842529 179.82967894 H 20 19 7 1.093121825289 119.59960394 179.18037699 C 5 4 3 1.404262177060 121.10021090 138.42914765 C 39 5 4 1.389596071729 121.00567974 178.83290756 H 39 5 4 1.092072620685 119.33409747 357.88298953 C 40 39 5 1.393695429344 120.24467523 359.19937449 C 42 40 39 1.393540606100 119.43636730 0.31341294 C 43 42 40 1.389435473681 120.30344403 0.30128084 H 40 39 5 1.093032674538 119.65682201 179.16950085 H 42 40 39 1.092797736056 120.29619924 180.61952802 H 43 42 40 1.093174219182 120.07033795 180.63428291 H 44 43 42 1.091494224357 119.82807500 180.81378024 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.779645923034 0.00000000 0.00000000 C 1 2 0 2.651210829739 123.32743639 0.00000000 C 3 1 2 2.635898948084 131.66114704 340.13090441 C 4 3 1 2.772048137303 123.37055963 340.36476205 C 1 2 3 2.768882830905 118.38030369 175.20721911 C 4 3 1 2.762012909146 118.24962227 164.95386092 H 3 1 2 2.067579755997 114.21070055 160.09972588 C 6 1 2 2.663948395502 121.19083045 152.94442423 C 6 1 2 2.663473211394 121.47335878 331.45333853 C 10 6 1 2.623914098042 121.27833001 181.98336324 C 11 10 6 2.635195250131 120.44643525 359.57468986 C 9 6 1 2.625060784845 121.31130518 178.21741495 C 2 1 3 2.656443922003 121.14749535 139.13557438 C 2 1 3 2.653832705168 121.00520309 317.49356613 C 15 2 1 2.625265690292 121.08512869 181.36877116 C 16 15 2 2.633807835985 120.30953558 359.59384222 C 14 2 1 2.625974687867 121.10291204 179.19374354 C 7 4 3 2.662549426561 121.40049856 146.91559507 C 19 7 4 2.624070864966 121.16876394 181.90156170 C 7 4 3 2.662094999631 121.11211194 328.23487801 C 21 7 4 2.624977211123 121.24565962 178.22867892 C 22 21 7 2.633994549614 120.37049106 0.13932330 H 9 6 1 2.064046785658 119.43215577 356.24233314 H 12 11 10 2.065322843640 120.36824934 180.40903222 H 13 9 6 2.066096542664 119.53656720 179.18227177 H 10 6 1 2.062655624996 119.33933418 0.44992099 H 11 10 6 2.066187710905 119.51626113 179.13490813 H 14 2 1 2.063854240509 119.33624775 358.07675958 H 17 16 15 2.064643121804 120.26208549 180.36258865 H 18 14 2 2.065674394593 119.68652257 179.09864968 H 15 2 1 2.062902958321 119.08499714 0.27941689 H 16 15 2 2.065494416411 119.60124364 179.39790138 H 19 7 4 2.061603178931 119.43469821 0.43821696 H 21 7 4 2.063552380903 119.36822957 356.48280132 H 22 21 7 2.065004886226 119.52666755 179.46669203 H 23 22 21 2.064638345438 120.31842529 179.82967894 H 20 19 7 2.065700880808 119.59960394 179.18037699 C 5 4 3 2.653670934868 121.10021090 138.42914765 C 39 5 4 2.625956012340 121.00567974 178.83290756 H 39 5 4 2.063718171448 119.33409747 357.88298953 C 40 39 5 2.633702675558 120.24467523 359.19937449 C 42 40 39 2.633410102028 119.43636730 0.31341294 C 43 42 40 2.625652526012 120.30344403 0.30128084 H 40 39 5 2.065532410304 119.65682201 179.16950085 H 42 40 39 2.065088440914 120.29619924 180.61952802 H 43 42 40 2.065799890918 120.07033795 180.63428291 H 44 43 42 2.062625160792 119.82807500 180.81378024 --------------------- 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 => 2 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7H basis set group => 3 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 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38C basis set group => 1 Atom 39C basis set group => 1 Atom 40H basis set group => 3 Atom 41C basis set group => 1 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H 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 ... 437 # of primitive gaussian functions ... 817 # of contracted shells ... 230 # of contracted basis functions ... 500 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 Pre-screening matrix ... done Shell pair data ... done ( 0.008 sec) ************************************************************ * 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 .... propenerad Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 2 Number of Electrons NEL .... 183 Basis Dimension Dim .... 500 Nuclear Repulsion ENuc .... 2218.5652502054 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 .... 200 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 Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.451e-04 Time for diagonalization ... 0.083 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.077 sec Total time needed ... 0.162 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) ... 61386 ( 0.0 sec) # of grid points (after weights+screening) ... 54124 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 54124 Total number of batches ... 868 Average number of points per batch ... 62 Average number of grid points per atom ... 1128 Average number of shells per batch ... 142.47 (61.94%) Average number of basis functions per batch ... 301.59 (60.32%) Average number of large shells per batch ... 99.59 (69.91%) Average number of large basis fcns per batch ... 209.59 (69.50%) Maximum spatial batch extension ... 3.19, 2.65, 2.79 au Average spatial batch extension ... 0.06, 0.06, 0.06 au Time for grid setup = 0.280 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 ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 183.010379497 EX = -126.330142695 EC = -6.121496898 EX+EC = -132.451639593 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.9 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 -1038.3190658742 0.000000000000 0.00551048 0.00017291 0.0969909 0.044982304 1 -1038.3762663563 -0.057200482152 0.00674348 0.00015973 0.0866278 0.037588715 2 -1038.4133052173 -0.037038861012 0.01237265 0.00023699 0.0688140 0.030230277 3 -1038.4550635313 -0.041758313928 0.02026662 0.00037555 0.0404537 0.018421337 4 -1038.4808725472 -0.025809015929 0.00196236 0.00003232 0.0016699 0.001186372 5 -1038.4810638728 -0.000191325595 0.00214953 0.00002437 0.0010454 0.000462951 6 -1038.4811089231 -0.000045050342 0.00150612 0.00001352 0.0006607 0.000388597 7 -1038.4811225472 -0.000013624055 0.00081246 0.00000932 0.0005667 0.000302416 8 -1038.4811291678 -0.000006620651 0.00066644 0.00000678 0.0005270 0.000220472 *** 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 9 -1038.48113584 -0.0000066762 0.000148 0.000148 0.000233 0.000003 *** Restarting incremental Fock matrix formation *** 10 -1038.48113638 -0.0000005345 0.000042 0.000243 0.000144 0.000003 11 -1038.48113617 0.0000002120 0.000076 0.000125 0.000061 0.000001 12 -1038.48113657 -0.0000004082 0.000015 0.000061 0.000058 0.000001 13 -1038.48113657 0.0000000084 0.000013 0.000046 0.000032 0.000001 14 -1038.48113660 -0.0000000383 0.000004 0.000025 0.000011 0.000000 15 -1038.48113661 -0.0000000025 0.000006 0.000014 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 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) ... 238998 ( 0.0 sec) # of grid points (after weights+screening) ... 205509 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 0.9 sec Total number of grid points ... 205509 Total number of batches ... 3235 Average number of points per batch ... 63 Average number of grid points per atom ... 4281 Average number of shells per batch ... 139.41 (60.61%) Average number of basis functions per batch ... 292.88 (58.58%) Average number of large shells per batch ... 96.15 (68.97%) Average number of large basis fcns per batch ... 200.97 (68.62%) Maximum spatial batch extension ... 2.16, 2.61, 1.98 au Average spatial batch extension ... 0.04, 0.04, 0.04 au Final grid set up in 1.4 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000686111 Integrated number of electrons ... 182.999857625 Previous integrated no of electrons ... 183.012155485 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1038.48045050 Eh -28258.48969 eV Components: Nuclear Repulsion : 2218.56525021 Eh 60370.22962 eV Electronic Energy : -3257.04570071 Eh -88628.71931 eV One Electron Energy: -5815.62611602 Eh -158251.23195 eV Two Electron Energy: 2558.58041531 Eh 69622.51264 eV Virial components: Potential Energy : -2067.32323700 Eh -56254.72521 eV Kinetic Energy : 1028.84278650 Eh 27996.23552 eV Virial Ratio : 2.00936748 DFT components: N(Alpha) : 91.999930075324 electrons N(Beta) : 90.999927549388 electrons N(Total) : 182.999857624712 electrons E(X) : -127.554428281907 Eh E(C) : -7.221715294994 Eh E(XC) : -134.776143576902 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.1827e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.7640e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.0541e-07 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.4947e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0533e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (propenerad.gbw) **** **** DENSITY FILE WAS UPDATED (propenerad.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (propenerad.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 : 0.768423 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.018423 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.064060 -273.8570 1 1.0000 -10.057825 -273.6873 2 1.0000 -10.056773 -273.6587 3 1.0000 -10.056403 -273.6486 4 1.0000 -10.056053 -273.6391 5 1.0000 -10.053162 -273.5604 6 1.0000 -10.049635 -273.4645 7 1.0000 -10.049468 -273.4599 8 1.0000 -10.048905 -273.4446 9 1.0000 -10.048779 -273.4412 10 1.0000 -10.048452 -273.4323 11 1.0000 -10.048384 -273.4304 12 1.0000 -10.048248 -273.4267 13 1.0000 -10.048118 -273.4232 14 1.0000 -10.048038 -273.4210 15 1.0000 -10.047942 -273.4184 16 1.0000 -10.047528 -273.4071 17 1.0000 -10.047406 -273.4038 18 1.0000 -10.047338 -273.4020 19 1.0000 -10.047315 -273.4013 20 1.0000 -10.046939 -273.3911 21 1.0000 -10.046852 -273.3887 22 1.0000 -10.046787 -273.3870 23 1.0000 -10.046700 -273.3846 24 1.0000 -10.046669 -273.3838 25 1.0000 -10.046420 -273.3770 26 1.0000 -10.046340 -273.3748 27 1.0000 -0.841304 -22.8930 28 1.0000 -0.830362 -22.5953 29 1.0000 -0.818197 -22.2643 30 1.0000 -0.816443 -22.2165 31 1.0000 -0.784169 -21.3383 32 1.0000 -0.757410 -20.6102 33 1.0000 -0.715723 -19.4758 34 1.0000 -0.713381 -19.4121 35 1.0000 -0.713233 -19.4081 36 1.0000 -0.710683 -19.3387 37 1.0000 -0.706805 -19.2332 38 1.0000 -0.706481 -19.2243 39 1.0000 -0.690785 -18.7972 40 1.0000 -0.645987 -17.5782 41 1.0000 -0.601336 -16.3632 42 1.0000 -0.582376 -15.8472 43 1.0000 -0.582015 -15.8374 44 1.0000 -0.576511 -15.6877 45 1.0000 -0.568691 -15.4749 46 1.0000 -0.567596 -15.4451 47 1.0000 -0.566264 -15.4088 48 1.0000 -0.542250 -14.7554 49 1.0000 -0.519225 -14.1288 50 1.0000 -0.505267 -13.7490 51 1.0000 -0.497767 -13.5449 52 1.0000 -0.485299 -13.2057 53 1.0000 -0.468315 -12.7435 54 1.0000 -0.450135 -12.2488 55 1.0000 -0.446714 -12.1557 56 1.0000 -0.439114 -11.9489 57 1.0000 -0.432154 -11.7595 58 1.0000 -0.429024 -11.6743 59 1.0000 -0.428181 -11.6514 60 1.0000 -0.420504 -11.4425 61 1.0000 -0.419428 -11.4132 62 1.0000 -0.410924 -11.1818 63 1.0000 -0.400973 -10.9110 64 1.0000 -0.399920 -10.8824 65 1.0000 -0.399456 -10.8697 66 1.0000 -0.397831 -10.8255 67 1.0000 -0.396750 -10.7961 68 1.0000 -0.389667 -10.6034 69 1.0000 -0.368273 -10.0212 70 1.0000 -0.360272 -9.8035 71 1.0000 -0.358635 -9.7589 72 1.0000 -0.356551 -9.7022 73 1.0000 -0.345000 -9.3879 74 1.0000 -0.339937 -9.2502 75 1.0000 -0.338570 -9.2130 76 1.0000 -0.328424 -8.9369 77 1.0000 -0.328178 -8.9302 78 1.0000 -0.322625 -8.7791 79 1.0000 -0.320990 -8.7346 80 1.0000 -0.316572 -8.6144 81 1.0000 -0.309371 -8.4184 82 1.0000 -0.302325 -8.2267 83 1.0000 -0.273138 -7.4325 84 1.0000 -0.253274 -6.8919 85 1.0000 -0.253052 -6.8859 86 1.0000 -0.248126 -6.7518 87 1.0000 -0.246211 -6.6997 88 1.0000 -0.238701 -6.4954 89 1.0000 -0.237628 -6.4662 90 1.0000 -0.221640 -6.0311 91 1.0000 -0.156808 -4.2670 92 0.0000 -0.048331 -1.3152 93 0.0000 -0.033094 -0.9005 94 0.0000 -0.030338 -0.8255 95 0.0000 -0.023264 -0.6330 96 0.0000 -0.021879 -0.5954 97 0.0000 -0.012439 -0.3385 98 0.0000 -0.008362 -0.2275 99 0.0000 0.011703 0.3185 100 0.0000 0.047175 1.2837 101 0.0000 0.053346 1.4516 102 0.0000 0.057348 1.5605 103 0.0000 0.060130 1.6362 104 0.0000 0.061890 1.6841 105 0.0000 0.081609 2.2207 106 0.0000 0.082458 2.2438 107 0.0000 0.092268 2.5108 108 0.0000 0.095786 2.6065 109 0.0000 0.099632 2.7111 110 0.0000 0.108628 2.9559 111 0.0000 0.110149 2.9973 112 0.0000 0.117586 3.1997 113 0.0000 0.120017 3.2658 114 0.0000 0.125472 3.4143 115 0.0000 0.125934 3.4268 116 0.0000 0.127770 3.4768 117 0.0000 0.132402 3.6029 118 0.0000 0.140067 3.8114 119 0.0000 0.142882 3.8880 120 0.0000 0.143853 3.9144 121 0.0000 0.145789 3.9671 122 0.0000 0.151363 4.1188 123 0.0000 0.155798 4.2395 124 0.0000 0.169989 4.6256 125 0.0000 0.174590 4.7508 126 0.0000 0.213707 5.8153 127 0.0000 0.233261 6.3474 128 0.0000 0.234321 6.3762 129 0.0000 0.241475 6.5709 130 0.0000 0.251917 6.8550 131 0.0000 0.256936 6.9916 132 0.0000 0.263857 7.1799 133 0.0000 0.266991 7.2652 134 0.0000 0.272231 7.4078 135 0.0000 0.272357 7.4112 136 0.0000 0.273459 7.4412 137 0.0000 0.278386 7.5753 138 0.0000 0.279970 7.6184 139 0.0000 0.287643 7.8272 140 0.0000 0.288974 7.8634 141 0.0000 0.293066 7.9747 142 0.0000 0.297437 8.0937 143 0.0000 0.305618 8.3163 144 0.0000 0.309696 8.4273 145 0.0000 0.325315 8.8523 146 0.0000 0.328515 8.9394 147 0.0000 0.334746 9.1089 148 0.0000 0.340706 9.2711 149 0.0000 0.351471 9.5640 150 0.0000 0.354775 9.6539 151 0.0000 0.361948 9.8491 152 0.0000 0.368150 10.0179 153 0.0000 0.374610 10.1937 154 0.0000 0.388934 10.5834 155 0.0000 0.393205 10.6997 156 0.0000 0.396152 10.7798 157 0.0000 0.404911 11.0182 158 0.0000 0.407362 11.0849 159 0.0000 0.409400 11.1403 160 0.0000 0.412210 11.2168 161 0.0000 0.418340 11.3836 162 0.0000 0.425228 11.5710 163 0.0000 0.426544 11.6068 164 0.0000 0.432790 11.7768 165 0.0000 0.437987 11.9182 166 0.0000 0.439664 11.9639 167 0.0000 0.445116 12.1122 168 0.0000 0.453182 12.3317 169 0.0000 0.454857 12.3773 170 0.0000 0.460917 12.5422 171 0.0000 0.466810 12.7026 172 0.0000 0.470803 12.8112 173 0.0000 0.471288 12.8244 174 0.0000 0.476297 12.9607 175 0.0000 0.476613 12.9693 176 0.0000 0.480133 13.0651 177 0.0000 0.482345 13.1253 178 0.0000 0.484250 13.1771 179 0.0000 0.488235 13.2856 180 0.0000 0.494517 13.4565 181 0.0000 0.498736 13.5713 182 0.0000 0.518410 14.1066 183 0.0000 0.526527 14.3275 184 0.0000 0.529827 14.4173 185 0.0000 0.535045 14.5593 186 0.0000 0.544842 14.8259 187 0.0000 0.548758 14.9325 188 0.0000 0.554705 15.0943 189 0.0000 0.559366 15.2211 190 0.0000 0.561520 15.2797 191 0.0000 0.566919 15.4266 192 0.0000 0.572088 15.5673 193 0.0000 0.577657 15.7188 194 0.0000 0.583576 15.8799 195 0.0000 0.588801 16.0221 196 0.0000 0.589779 16.0487 197 0.0000 0.597572 16.2608 198 0.0000 0.608201 16.5500 199 0.0000 0.613931 16.7059 200 0.0000 0.616330 16.7712 201 0.0000 0.622851 16.9486 202 0.0000 0.625378 17.0174 203 0.0000 0.626190 17.0395 204 0.0000 0.630329 17.1521 205 0.0000 0.634962 17.2782 206 0.0000 0.639257 17.3951 207 0.0000 0.641327 17.4514 208 0.0000 0.642723 17.4894 209 0.0000 0.643585 17.5128 210 0.0000 0.646320 17.5873 211 0.0000 0.650141 17.6912 212 0.0000 0.654694 17.8151 213 0.0000 0.659536 17.9469 214 0.0000 0.664719 18.0879 215 0.0000 0.666440 18.1347 216 0.0000 0.670696 18.2506 217 0.0000 0.678024 18.4500 218 0.0000 0.681864 18.5545 219 0.0000 0.685368 18.6498 220 0.0000 0.692691 18.8491 221 0.0000 0.696516 18.9532 222 0.0000 0.703813 19.1517 223 0.0000 0.710236 19.3265 224 0.0000 0.712358 19.3842 225 0.0000 0.717325 19.5194 226 0.0000 0.719233 19.5713 227 0.0000 0.723074 19.6758 228 0.0000 0.723872 19.6976 229 0.0000 0.727236 19.7891 230 0.0000 0.731761 19.9122 231 0.0000 0.742995 20.2179 232 0.0000 0.748244 20.3607 233 0.0000 0.750607 20.4250 234 0.0000 0.755638 20.5620 235 0.0000 0.758497 20.6398 236 0.0000 0.763150 20.7664 237 0.0000 0.766009 20.8442 238 0.0000 0.773963 21.0606 239 0.0000 0.784864 21.3572 240 0.0000 0.786743 21.4084 241 0.0000 0.792621 21.5683 242 0.0000 0.795666 21.6512 243 0.0000 0.805384 21.9156 244 0.0000 0.812352 22.1052 245 0.0000 0.816395 22.2152 246 0.0000 0.824277 22.4297 247 0.0000 0.835658 22.7394 248 0.0000 0.848090 23.0777 249 0.0000 0.865051 23.5392 250 0.0000 0.873590 23.7716 251 0.0000 0.881795 23.9949 252 0.0000 0.892399 24.2834 253 0.0000 0.901049 24.5188 254 0.0000 0.907422 24.6922 255 0.0000 0.917257 24.9598 256 0.0000 0.924142 25.1472 257 0.0000 0.930265 25.3138 258 0.0000 0.934029 25.4162 259 0.0000 0.949368 25.8336 260 0.0000 0.962342 26.1866 261 0.0000 0.969725 26.3876 262 0.0000 0.980455 26.6795 263 0.0000 0.989442 26.9241 264 0.0000 1.029836 28.0233 265 0.0000 1.033486 28.1226 266 0.0000 1.041663 28.3451 267 0.0000 1.055535 28.7226 268 0.0000 1.063604 28.9421 269 0.0000 1.076391 29.2901 270 0.0000 1.084759 29.5178 271 0.0000 1.090231 29.6667 272 0.0000 1.099406 29.9164 273 0.0000 1.119381 30.4599 274 0.0000 1.137780 30.9606 275 0.0000 1.170286 31.8451 276 0.0000 1.174308 31.9545 277 0.0000 1.181032 32.1375 278 0.0000 1.194107 32.4933 279 0.0000 1.203181 32.7402 280 0.0000 1.212027 32.9809 281 0.0000 1.216742 33.1092 282 0.0000 1.221923 33.2502 283 0.0000 1.226680 33.3797 284 0.0000 1.235914 33.6309 285 0.0000 1.239136 33.7186 286 0.0000 1.242530 33.8109 287 0.0000 1.247353 33.9422 288 0.0000 1.252177 34.0735 289 0.0000 1.253948 34.1217 290 0.0000 1.255302 34.1585 291 0.0000 1.261334 34.3226 292 0.0000 1.265587 34.4384 293 0.0000 1.271263 34.5928 294 0.0000 1.274686 34.6860 295 0.0000 1.280386 34.8411 296 0.0000 1.282886 34.9091 297 0.0000 1.285823 34.9890 298 0.0000 1.301221 35.4080 299 0.0000 1.310333 35.6560 300 0.0000 1.316421 35.8216 301 0.0000 1.322156 35.9777 302 0.0000 1.342764 36.5385 303 0.0000 1.370802 37.3014 304 0.0000 1.424443 38.7611 305 0.0000 1.434291 39.0290 306 0.0000 1.458146 39.6782 307 0.0000 1.484185 40.3867 308 0.0000 1.509584 41.0779 309 0.0000 1.514192 41.2033 310 0.0000 1.531354 41.6703 311 0.0000 1.542010 41.9602 312 0.0000 1.560178 42.4546 313 0.0000 1.592379 43.3308 314 0.0000 1.606956 43.7275 315 0.0000 1.620623 44.0994 316 0.0000 1.631120 44.3850 317 0.0000 1.638770 44.5932 318 0.0000 1.642181 44.6860 319 0.0000 1.650751 44.9192 320 0.0000 1.655794 45.0564 321 0.0000 1.661047 45.1994 322 0.0000 1.664318 45.2884 323 0.0000 1.669508 45.4296 324 0.0000 1.678072 45.6627 325 0.0000 1.680208 45.7208 326 0.0000 1.686286 45.8862 327 0.0000 1.693101 46.0716 328 0.0000 1.696512 46.1644 329 0.0000 1.703415 46.3523 330 0.0000 1.706708 46.4419 331 0.0000 1.717017 46.7224 332 0.0000 1.718318 46.7578 333 0.0000 1.723704 46.9044 334 0.0000 1.726340 46.9761 335 0.0000 1.727007 46.9943 336 0.0000 1.729783 47.0698 337 0.0000 1.732955 47.1561 338 0.0000 1.735271 47.2191 339 0.0000 1.737975 47.2927 340 0.0000 1.739512 47.3345 341 0.0000 1.748121 47.5688 342 0.0000 1.751919 47.6721 343 0.0000 1.752862 47.6978 344 0.0000 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71.8696 447 0.0000 2.645015 71.9745 448 0.0000 2.652899 72.1891 449 0.0000 2.688356 73.1539 450 0.0000 2.695846 73.3577 451 0.0000 2.699643 73.4610 452 0.0000 2.702171 73.5298 453 0.0000 2.704850 73.6027 454 0.0000 2.705841 73.6297 455 0.0000 2.711459 73.7826 456 0.0000 2.712923 73.8224 457 0.0000 2.722684 74.0880 458 0.0000 2.758076 75.0511 459 0.0000 2.836539 77.1862 460 0.0000 2.841171 77.3122 461 0.0000 2.844140 77.3930 462 0.0000 2.847125 77.4742 463 0.0000 2.851698 77.5987 464 0.0000 2.854645 77.6789 465 0.0000 2.863606 77.9227 466 0.0000 2.865916 77.9855 467 0.0000 2.885028 78.5056 468 0.0000 2.903907 79.0193 469 0.0000 2.947197 80.1973 470 0.0000 2.966120 80.7122 471 0.0000 2.974961 80.9528 472 0.0000 3.009994 81.9061 473 0.0000 3.035411 82.5977 474 0.0000 3.060856 83.2901 475 0.0000 3.074956 83.6738 476 0.0000 3.087094 84.0041 477 0.0000 3.102224 84.4158 478 0.0000 3.121208 84.9324 479 0.0000 3.138046 85.3906 480 0.0000 3.160211 85.9937 481 0.0000 3.194995 86.9402 482 0.0000 3.231301 87.9282 483 0.0000 3.249865 88.4333 484 0.0000 3.253179 88.5235 485 0.0000 3.309164 90.0469 486 0.0000 3.364672 91.5574 487 0.0000 3.378139 91.9238 488 0.0000 3.450252 93.8861 489 0.0000 3.482209 94.7557 490 0.0000 3.515428 95.6596 491 0.0000 3.558856 96.8414 492 0.0000 3.589502 97.6753 493 0.0000 3.592813 97.7654 494 0.0000 3.619970 98.5044 495 0.0000 3.703590 100.7798 496 0.0000 3.747899 101.9855 497 0.0000 4.010246 109.1243 498 0.0000 4.099498 111.5530 499 0.0000 22.138834 602.4283 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.030875 0.457138 1 C : -0.067751 -0.066733 2 C : 0.070058 -0.171568 3 C : -0.268578 0.389294 4 C : 0.050426 -0.046390 5 C : 0.011557 -0.086039 6 C : 0.115987 -0.068667 7 H : 0.020799 0.018872 8 C : -0.031392 0.090362 9 C : -0.012809 0.086552 10 C : -0.005081 -0.041548 11 C : 0.012452 0.094961 12 C : 0.000852 -0.041322 13 C : 0.013823 0.056423 14 C : 0.049025 0.055581 15 C : -0.006153 -0.026577 16 C : 0.018827 0.058464 17 C : -0.004263 -0.025654 18 C : -0.010563 0.085338 19 C : -0.006253 -0.040657 20 C : -0.038443 0.088881 21 C : 0.001088 -0.040290 22 C : 0.015567 0.092544 23 H : 0.003150 -0.004454 24 H : 0.000115 -0.004898 25 H : -0.001250 0.001652 26 H : 0.014221 -0.004160 27 H : -0.000125 0.001724 28 H : -0.000432 -0.002843 29 H : -0.003774 -0.002998 30 H : -0.003423 0.001353 31 H : 0.000506 -0.003372 32 H : -0.003561 0.001527 33 H : 0.007588 -0.004096 34 H : -0.002966 -0.004940 35 H : -0.003892 0.001602 36 H : -0.002187 -0.004768 37 H : -0.000932 0.001677 38 C : 0.004211 0.055066 39 C : -0.003981 -0.024290 40 H : -0.006731 -0.002817 41 C : 0.023391 0.055338 42 C : -0.014671 -0.025099 43 C : 0.046016 0.053341 44 H : -0.004197 0.001273 45 H : -0.001228 -0.002847 46 H : -0.003820 0.001387 47 H : -0.002078 -0.003321 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.075710 s : 3.075710 pz : 0.994174 p : 2.853024 px : 0.941751 py : 0.917099 dz2 : 0.005685 d : 0.040391 dxz : 0.006732 dyz : 0.006062 dx2y2 : 0.010885 dxy : 0.011027 1 C s : 3.039512 s : 3.039512 pz : 0.989364 p : 2.986069 px : 0.993719 py : 1.002986 dz2 : 0.007078 d : 0.042170 dxz : 0.007369 dyz : 0.007456 dx2y2 : 0.010508 dxy : 0.009760 2 C s : 3.026984 s : 3.026984 pz : 0.992250 p : 2.866359 px : 0.977298 py : 0.896811 dz2 : 0.004569 d : 0.036599 dxz : 0.007682 dyz : 0.002955 dx2y2 : 0.011547 dxy : 0.009845 3 C s : 3.213761 s : 3.213761 pz : 0.985713 p : 2.933388 px : 0.964703 py : 0.982972 dz2 : 0.014101 d : 0.113693 dxz : 0.019424 dyz : 0.020285 dx2y2 : 0.029263 dxy : 0.030620 f0 : 0.001232 f : 0.007735 f+1 : 0.001171 f-1 : 0.000803 f+2 : 0.000818 f-2 : 0.000812 f+3 : 0.002097 f-3 : 0.000803 4 C s : 2.975943 s : 2.975943 pz : 0.963077 p : 2.929279 px : 0.928940 py : 1.037261 dz2 : 0.005797 d : 0.044352 dxz : 0.005997 dyz : 0.008053 dx2y2 : 0.013406 dxy : 0.011100 5 C s : 3.043149 s : 3.043149 pz : 0.952062 p : 2.903228 px : 0.973850 py : 0.977315 dz2 : 0.009171 d : 0.042066 dxz : 0.009683 dyz : 0.008239 dx2y2 : 0.007359 dxy : 0.007614 6 C s : 2.963867 s : 2.963867 pz : 0.919802 p : 2.875892 px : 0.994441 py : 0.961649 dz2 : 0.008063 d : 0.044253 dxz : 0.008539 dyz : 0.007835 dx2y2 : 0.009349 dxy : 0.010467 7 H s : 0.954882 s : 0.954882 pz : 0.005463 p : 0.024318 px : 0.003925 py : 0.014930 8 C s : 3.215324 s : 3.215324 pz : 0.907102 p : 2.783014 px : 0.904842 py : 0.971069 dz2 : 0.006280 d : 0.033055 dxz : 0.007886 dyz : 0.006124 dx2y2 : 0.007031 dxy : 0.005733 9 C s : 3.218499 s : 3.218499 pz : 0.909092 p : 2.761193 px : 0.951148 py : 0.900954 dz2 : 0.006208 d : 0.033117 dxz : 0.007315 dyz : 0.006755 dx2y2 : 0.007068 dxy : 0.005771 10 C s : 3.160252 s : 3.160252 pz : 0.899977 p : 2.810668 px : 0.931502 py : 0.979189 dz2 : 0.006543 d : 0.034161 dxz : 0.008211 dyz : 0.006175 dx2y2 : 0.007250 dxy : 0.005983 11 C s : 3.158490 s : 3.158490 pz : 0.969092 p : 2.795180 px : 0.899842 py : 0.926247 dz2 : 0.009164 d : 0.033877 dxz : 0.007204 dyz : 0.006816 dx2y2 : 0.004279 dxy : 0.006414 12 C s : 3.161404 s : 3.161404 pz : 0.899198 p : 2.803555 px : 0.974441 py : 0.929917 dz2 : 0.006577 d : 0.034189 dxz : 0.007325 dyz : 0.007195 dx2y2 : 0.007038 dxy : 0.006054 13 C s : 3.214320 s : 3.214320 pz : 0.904068 p : 2.738566 px : 0.907214 py : 0.927284 dz2 : 0.004101 d : 0.033291 dxz : 0.006141 dyz : 0.006082 dx2y2 : 0.008393 dxy : 0.008574 14 C s : 3.187605 s : 3.187605 pz : 0.958387 p : 2.729942 px : 0.894326 py : 0.877229 dz2 : 0.006464 d : 0.033427 dxz : 0.005243 dyz : 0.006041 dx2y2 : 0.006815 dxy : 0.008865 15 C s : 3.169698 s : 3.169698 pz : 0.940011 p : 2.802387 px : 0.899346 py : 0.963031 dz2 : 0.004185 d : 0.034068 dxz : 0.006448 dyz : 0.006033 dx2y2 : 0.008881 dxy : 0.008522 16 C s : 3.157521 s : 3.157521 pz : 0.942996 p : 2.789707 px : 0.970965 py : 0.875746 dz2 : 0.004789 d : 0.033945 dxz : 0.006756 dyz : 0.005551 dx2y2 : 0.009175 dxy : 0.007675 17 C s : 3.163461 s : 3.163461 pz : 0.975161 p : 2.806708 px : 0.890618 py : 0.940929 dz2 : 0.006608 d : 0.034094 dxz : 0.005115 dyz : 0.006231 dx2y2 : 0.007113 dxy : 0.009027 18 C s : 3.250830 s : 3.250830 pz : 0.940772 p : 2.726449 px : 0.940990 py : 0.844688 dz2 : 0.005469 d : 0.033284 dxz : 0.006996 dyz : 0.005896 dx2y2 : 0.008199 dxy : 0.006724 19 C s : 3.164020 s : 3.164020 pz : 0.919286 p : 2.808053 px : 0.929997 py : 0.958771 dz2 : 0.004755 d : 0.034179 dxz : 0.006660 dyz : 0.006244 dx2y2 : 0.008473 dxy : 0.008047 20 C s : 3.242551 s : 3.242551 pz : 0.893652 p : 2.762674 px : 0.891848 py : 0.977174 dz2 : 0.004636 d : 0.033218 dxz : 0.006629 dyz : 0.006063 dx2y2 : 0.008207 dxy : 0.007684 21 C s : 3.164529 s : 3.164529 pz : 0.935762 p : 2.800194 px : 0.973915 py : 0.890517 dz2 : 0.005734 d : 0.034189 dxz : 0.007026 dyz : 0.006262 dx2y2 : 0.008212 dxy : 0.006955 22 C s : 3.162092 s : 3.162092 pz : 0.966803 p : 2.788464 px : 0.887356 py : 0.934305 dz2 : 0.007110 d : 0.033877 dxz : 0.005518 dyz : 0.006717 dx2y2 : 0.006491 dxy : 0.008041 23 H s : 0.972909 s : 0.972909 pz : 0.010926 p : 0.023941 px : 0.008930 py : 0.004085 24 H s : 0.976231 s : 0.976231 pz : 0.003786 p : 0.023654 px : 0.010871 py : 0.008996 25 H s : 0.977625 s : 0.977625 pz : 0.010613 p : 0.023626 px : 0.004110 py : 0.008903 26 H s : 0.961545 s : 0.961545 pz : 0.010721 p : 0.024234 px : 0.004122 py : 0.009391 27 H s : 0.976541 s : 0.976541 pz : 0.010711 p : 0.023585 px : 0.008775 py : 0.004098 28 H s : 0.976579 s : 0.976579 pz : 0.008901 p : 0.023852 px : 0.009953 py : 0.004999 29 H s : 0.980115 s : 0.980115 pz : 0.007200 p : 0.023660 px : 0.003862 py : 0.012597 30 H s : 0.979822 s : 0.979822 pz : 0.004538 p : 0.023601 px : 0.011566 py : 0.007497 31 H s : 0.975600 s : 0.975600 pz : 0.004595 p : 0.023894 px : 0.011676 py : 0.007623 32 H s : 0.979944 s : 0.979944 pz : 0.008903 p : 0.023617 px : 0.009875 py : 0.004839 33 H s : 0.968219 s : 0.968219 pz : 0.007291 p : 0.024192 px : 0.004322 py : 0.012579 34 H s : 0.978847 s : 0.978847 pz : 0.010571 p : 0.024119 px : 0.008667 py : 0.004881 35 H s : 0.980200 s : 0.980200 pz : 0.007256 p : 0.023692 px : 0.004296 py : 0.012141 36 H s : 0.978493 s : 0.978493 pz : 0.004682 p : 0.023695 px : 0.011720 py : 0.007294 37 H s : 0.977307 s : 0.977307 pz : 0.010198 p : 0.023625 px : 0.008466 py : 0.004962 38 C s : 3.245138 s : 3.245138 pz : 0.933343 p : 2.717104 px : 0.894473 py : 0.889289 dz2 : 0.003093 d : 0.033547 dxz : 0.004255 dyz : 0.007082 dx2y2 : 0.008864 dxy : 0.010253 39 C s : 3.161483 s : 3.161483 pz : 0.961353 p : 2.808397 px : 0.899149 py : 0.947895 dz2 : 0.004251 d : 0.034101 dxz : 0.003943 dyz : 0.006952 dx2y2 : 0.008571 dxy : 0.010383 40 H s : 0.982843 s : 0.982843 pz : 0.007629 p : 0.023888 px : 0.010523 py : 0.005736 41 C s : 3.157678 s : 3.157678 pz : 0.968143 p : 2.784988 px : 0.975676 py : 0.841170 dz2 : 0.004795 d : 0.033943 dxz : 0.005902 dyz : 0.004516 dx2y2 : 0.010585 dxy : 0.008145 42 C s : 3.167980 s : 3.167980 pz : 0.953516 p : 2.812616 px : 0.901542 py : 0.957558 dz2 : 0.003128 d : 0.034075 dxz : 0.004465 dyz : 0.007056 dx2y2 : 0.009377 dxy : 0.010049 43 C s : 3.212222 s : 3.212222 pz : 0.953107 p : 2.708170 px : 0.894359 py : 0.860704 dz2 : 0.004164 d : 0.033592 dxz : 0.003973 dyz : 0.006903 dx2y2 : 0.008146 dxy : 0.010405 44 H s : 0.980570 s : 0.980570 pz : 0.005838 p : 0.023627 px : 0.010731 py : 0.007058 45 H s : 0.977576 s : 0.977576 pz : 0.005019 p : 0.023652 px : 0.003813 py : 0.014820 46 H s : 0.980233 s : 0.980233 pz : 0.007682 p : 0.023587 px : 0.010287 py : 0.005618 47 H s : 0.978112 s : 0.978112 pz : 0.005875 p : 0.023966 px : 0.010866 py : 0.007225 SPIN 0 C s : 0.058995 s : 0.058995 pz : 0.252954 p : 0.399421 px : 0.061335 py : 0.085131 dz2 : -0.000448 d : -0.001278 dxz : -0.000356 dyz : -0.000306 dx2y2 : -0.000150 dxy : -0.000018 1 C s : -0.017908 s : -0.017908 pz : -0.021771 p : -0.052195 px : -0.007541 py : -0.022882 dz2 : 0.001589 d : 0.003370 dxz : 0.000070 dyz : 0.000935 dx2y2 : 0.000429 dxy : 0.000347 2 C s : -0.033242 s : -0.033242 pz : -0.094688 p : -0.144851 px : -0.033687 py : -0.016476 dz2 : 0.002324 d : 0.006524 dxz : 0.003526 dyz : 0.000298 dx2y2 : 0.000109 dxy : 0.000268 3 C s : 0.026953 s : 0.026953 pz : 0.292763 p : 0.363256 px : 0.046853 py : 0.023640 dz2 : -0.000664 d : -0.000074 dxz : -0.000272 dyz : 0.000276 dx2y2 : -0.000038 dxy : 0.000624 f0 : -0.000268 f : -0.000842 f+1 : -0.000274 f-1 : -0.000189 f+2 : -0.000041 f-2 : -0.000060 f+3 : 0.000007 f-3 : -0.000017 4 C s : -0.009380 s : -0.009380 pz : -0.020971 p : -0.040305 px : -0.006078 py : -0.013256 dz2 : 0.000283 d : 0.003295 dxz : 0.000057 dyz : 0.002497 dx2y2 : 0.000157 dxy : 0.000301 5 C s : -0.019418 s : -0.019418 pz : -0.016391 p : -0.070271 px : -0.025202 py : -0.028677 dz2 : 0.000080 d : 0.003650 dxz : 0.001505 dyz : 0.000999 dx2y2 : 0.000986 dxy : 0.000080 6 C s : -0.012834 s : -0.012834 pz : -0.024368 p : -0.059356 px : -0.018255 py : -0.016733 dz2 : 0.000400 d : 0.003523 dxz : 0.001640 dyz : 0.000943 dx2y2 : 0.000436 dxy : 0.000104 7 H s : 0.019563 s : 0.019563 pz : -0.000473 p : -0.000691 px : -0.000073 py : -0.000146 8 C s : 0.013414 s : 0.013414 pz : 0.015050 p : 0.077440 px : 0.025115 py : 0.037276 dz2 : -0.000094 d : -0.000492 dxz : -0.000107 dyz : -0.000042 dx2y2 : -0.000176 dxy : -0.000073 9 C s : 0.012710 s : 0.012710 pz : 0.012145 p : 0.074307 px : 0.027693 py : 0.034469 dz2 : -0.000091 d : -0.000465 dxz : -0.000028 dyz : -0.000117 dx2y2 : -0.000120 dxy : -0.000108 10 C s : -0.007926 s : -0.007926 pz : -0.008669 p : -0.034797 px : -0.011719 py : -0.014409 dz2 : 0.000145 d : 0.001175 dxz : 0.000183 dyz : 0.000028 dx2y2 : 0.000787 dxy : 0.000032 11 C s : 0.012383 s : 0.012383 pz : 0.021793 p : 0.082980 px : 0.026642 py : 0.034544 dz2 : -0.000094 d : -0.000402 dxz : -0.000071 dyz : -0.000087 dx2y2 : -0.000045 dxy : -0.000104 12 C s : -0.007794 s : -0.007794 pz : -0.008987 p : -0.034690 px : -0.012064 py : -0.013639 dz2 : 0.000160 d : 0.001163 dxz : 0.000034 dyz : 0.000201 dx2y2 : 0.000622 dxy : 0.000146 13 C s : 0.009147 s : 0.009147 pz : 0.020387 p : 0.047551 px : 0.018685 py : 0.008479 dz2 : -0.000026 d : -0.000274 dxz : -0.000107 dyz : -0.000066 dx2y2 : -0.000056 dxy : -0.000019 14 C s : 0.009108 s : 0.009108 pz : 0.016763 p : 0.046768 px : 0.018393 py : 0.011612 dz2 : -0.000129 d : -0.000296 dxz : -0.000027 dyz : -0.000063 dx2y2 : 0.000001 dxy : -0.000077 15 C s : -0.005140 s : -0.005140 pz : -0.010083 p : -0.022184 px : -0.005760 py : -0.006341 dz2 : 0.000048 d : 0.000747 dxz : 0.000246 dyz : 0.000131 dx2y2 : 0.000242 dxy : 0.000080 16 C s : 0.007651 s : 0.007651 pz : 0.028110 p : 0.051063 px : 0.009757 py : 0.013197 dz2 : -0.000065 d : -0.000251 dxz : -0.000059 dyz : -0.000062 dx2y2 : -0.000034 dxy : -0.000031 17 C s : -0.004978 s : -0.004978 pz : -0.010566 p : -0.021409 px : -0.005365 py : -0.005479 dz2 : 0.000377 d : 0.000732 dxz : 0.000023 dyz : 0.000030 dx2y2 : 0.000041 dxy : 0.000262 18 C s : 0.012039 s : 0.012039 pz : 0.023766 p : 0.073753 px : 0.024673 py : 0.025314 dz2 : -0.000145 d : -0.000454 dxz : -0.000077 dyz : -0.000088 dx2y2 : -0.000077 dxy : -0.000067 19 C s : -0.007874 s : -0.007874 pz : -0.012939 p : -0.033927 px : -0.010386 py : -0.010602 dz2 : 0.000069 d : 0.001144 dxz : 0.000183 dyz : 0.000222 dx2y2 : 0.000643 dxy : 0.000026 20 C s : 0.012459 s : 0.012459 pz : 0.027556 p : 0.076898 px : 0.021890 py : 0.027451 dz2 : -0.000058 d : -0.000475 dxz : -0.000106 dyz : -0.000137 dx2y2 : -0.000112 dxy : -0.000063 21 C s : -0.007649 s : -0.007649 pz : -0.014084 p : -0.033773 px : -0.010643 py : -0.009046 dz2 : 0.000381 d : 0.001132 dxz : 0.000091 dyz : 0.000141 dx2y2 : 0.000347 dxy : 0.000171 22 C s : 0.012070 s : 0.012070 pz : 0.036789 p : 0.080867 px : 0.022653 py : 0.021425 dz2 : -0.000127 d : -0.000394 dxz : -0.000084 dyz : -0.000072 dx2y2 : -0.000034 dxy : -0.000076 23 H s : -0.004882 s : -0.004882 pz : 0.000049 p : 0.000428 px : 0.000205 py : 0.000174 24 H s : -0.005402 s : -0.005402 pz : 0.000095 p : 0.000504 px : 0.000170 py : 0.000239 25 H s : 0.001808 s : 0.001808 pz : -0.000037 p : -0.000156 px : -0.000053 py : -0.000066 26 H s : -0.004471 s : -0.004471 pz : 0.000073 p : 0.000311 px : 0.000123 py : 0.000115 27 H s : 0.001886 s : 0.001886 pz : -0.000042 p : -0.000163 px : -0.000051 py : -0.000069 28 H s : -0.003012 s : -0.003012 pz : 0.000079 p : 0.000169 px : 0.000068 py : 0.000022 29 H s : -0.003305 s : -0.003305 pz : 0.000172 p : 0.000307 px : 0.000057 py : 0.000078 30 H s : 0.001453 s : 0.001453 pz : -0.000047 p : -0.000101 px : -0.000024 py : -0.000030 31 H s : -0.003525 s : -0.003525 pz : 0.000040 p : 0.000152 px : 0.000045 py : 0.000067 32 H s : 0.001632 s : 0.001632 pz : -0.000061 p : -0.000105 px : -0.000023 py : -0.000021 33 H s : -0.004396 s : -0.004396 pz : 0.000115 p : 0.000301 px : 0.000100 py : 0.000085 34 H s : -0.005361 s : -0.005361 pz : 0.000108 p : 0.000421 px : 0.000195 py : 0.000119 35 H s : 0.001754 s : 0.001754 pz : -0.000064 p : -0.000152 px : -0.000045 py : -0.000044 36 H s : -0.005263 s : -0.005263 pz : 0.000209 p : 0.000495 px : 0.000146 py : 0.000140 37 H s : 0.001836 s : 0.001836 pz : -0.000073 p : -0.000158 px : -0.000043 py : -0.000043 38 C s : 0.008698 s : 0.008698 pz : 0.022628 p : 0.046621 px : 0.020056 py : 0.003938 dz2 : -0.000049 d : -0.000253 dxz : -0.000084 dyz : -0.000081 dx2y2 : -0.000015 dxy : -0.000024 39 C s : -0.004787 s : -0.004787 pz : -0.011708 p : -0.020194 px : -0.005627 py : -0.002859 dz2 : 0.000201 d : 0.000690 dxz : 0.000029 dyz : 0.000190 dx2y2 : 0.000015 dxy : 0.000254 40 H s : -0.002970 s : -0.002970 pz : 0.000093 p : 0.000153 px : 0.000067 py : -0.000007 41 C s : 0.007258 s : 0.007258 pz : 0.033932 p : 0.048319 px : 0.010536 py : 0.003851 dz2 : -0.000095 d : -0.000239 dxz : -0.000074 dyz : -0.000034 dx2y2 : -0.000026 dxy : -0.000010 42 C s : -0.004945 s : -0.004945 pz : -0.011762 p : -0.020861 px : -0.005826 py : -0.003273 dz2 : 0.000030 d : 0.000707 dxz : 0.000118 dyz : 0.000269 dx2y2 : 0.000086 dxy : 0.000205 43 C s : 0.008427 s : 0.008427 pz : 0.020073 p : 0.045192 px : 0.020459 py : 0.004660 dz2 : -0.000093 d : -0.000279 dxz : -0.000055 dyz : -0.000068 dx2y2 : -0.000003 dxy : -0.000060 44 H s : 0.001369 s : 0.001369 pz : -0.000060 p : -0.000096 px : -0.000025 py : -0.000011 45 H s : -0.003140 s : -0.003140 pz : 0.000201 p : 0.000293 px : 0.000064 py : 0.000027 46 H s : 0.001488 s : 0.001488 pz : -0.000069 p : -0.000101 px : -0.000025 py : -0.000008 47 H s : -0.003449 s : -0.003449 pz : 0.000062 p : 0.000128 px : 0.000044 py : 0.000021 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.012960 0.341795 1 C : -0.026764 -0.021128 2 C : 0.243531 -0.081957 3 C : -0.965985 0.314763 4 C : 0.206664 -0.017496 5 C : -0.028269 -0.033045 6 C : 0.212338 -0.028995 7 H : 0.058980 0.008830 8 C : -0.025442 0.068661 9 C : -0.016317 0.065648 10 C : -0.033952 -0.022682 11 C : -0.032243 0.072877 12 C : -0.032251 -0.022577 13 C : -0.016740 0.043497 14 C : -0.004828 0.042508 15 C : -0.030470 -0.014501 16 C : -0.028801 0.044835 17 C : -0.033712 -0.013782 18 C : 0.009012 0.064178 19 C : -0.031264 -0.022093 20 C : 0.000481 0.067206 21 C : -0.029090 -0.021972 22 C : -0.031019 0.071098 23 H : 0.032919 -0.000315 24 H : 0.031864 -0.000281 25 H : 0.033011 0.000158 26 H : 0.036334 -0.000670 27 H : 0.033153 0.000206 28 H : 0.033623 -0.000636 29 H : 0.031215 -0.000176 30 H : 0.032134 0.000337 31 H : 0.037971 -0.000775 32 H : 0.032616 0.000430 33 H : 0.041759 -0.000626 34 H : 0.037534 -0.000296 35 H : 0.032532 0.000160 36 H : 0.031418 -0.000275 37 H : 0.032803 0.000201 38 C : 0.008662 0.041475 39 C : -0.031071 -0.012951 40 H : 0.038815 -0.000601 41 C : -0.029041 0.042479 42 C : -0.028429 -0.013742 43 C : 0.017117 0.040394 44 H : 0.032045 0.000343 45 H : 0.031764 -0.000172 46 H : 0.032486 0.000415 47 H : 0.039946 -0.000748 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.850419 s : 2.850419 pz : 0.981150 p : 3.033680 px : 1.031013 py : 1.021518 dz2 : 0.012644 d : 0.102940 dxz : 0.015665 dyz : 0.015372 dx2y2 : 0.028458 dxy : 0.030802 1 C s : 2.846238 s : 2.846238 pz : 1.000897 p : 3.069962 px : 1.053385 py : 1.015681 dz2 : 0.016193 d : 0.110563 dxz : 0.019721 dyz : 0.019007 dx2y2 : 0.028465 dxy : 0.027178 2 C s : 2.751419 s : 2.751419 pz : 0.933317 p : 2.908852 px : 0.984372 py : 0.991163 dz2 : 0.010612 d : 0.096198 dxz : 0.019766 dyz : 0.006444 dx2y2 : 0.036876 dxy : 0.022500 3 C s : 2.988269 s : 2.988269 pz : 1.035825 p : 3.385480 px : 1.174477 py : 1.175178 dz2 : 0.054045 d : 0.525025 dxz : 0.072708 dyz : 0.079746 dx2y2 : 0.160297 dxy : 0.158229 f0 : 0.006347 f : 0.067211 f+1 : 0.006769 f-1 : 0.006415 f+2 : 0.007800 f-2 : 0.008472 f+3 : 0.020593 f-3 : 0.010816 4 C s : 2.755508 s : 2.755508 pz : 0.937504 p : 2.922511 px : 1.006367 py : 0.978640 dz2 : 0.012217 d : 0.115317 dxz : 0.015864 dyz : 0.020589 dx2y2 : 0.031000 dxy : 0.035647 5 C s : 2.847597 s : 2.847597 pz : 1.051110 p : 3.070330 px : 1.014021 py : 1.005199 dz2 : 0.023683 d : 0.110343 dxz : 0.026372 dyz : 0.022295 dx2y2 : 0.017574 dxy : 0.020419 6 C s : 2.755331 s : 2.755331 pz : 0.970097 p : 2.917633 px : 0.966179 py : 0.981358 dz2 : 0.017696 d : 0.114698 dxz : 0.024139 dyz : 0.021306 dx2y2 : 0.026495 dxy : 0.025063 7 H s : 0.872589 s : 0.872589 pz : 0.016035 p : 0.068431 px : 0.011531 py : 0.040865 8 C s : 2.863877 s : 2.863877 pz : 1.028325 p : 3.073180 px : 1.026718 py : 1.018137 dz2 : 0.016826 d : 0.088385 dxz : 0.020993 dyz : 0.017330 dx2y2 : 0.016702 dxy : 0.016534 9 C s : 2.864139 s : 2.864139 pz : 1.025828 p : 3.063736 px : 1.026038 py : 1.011870 dz2 : 0.016647 d : 0.088443 dxz : 0.020851 dyz : 0.017616 dx2y2 : 0.016991 dxy : 0.016338 10 C s : 2.861798 s : 2.861798 pz : 1.028483 p : 3.081240 px : 1.026137 py : 1.026620 dz2 : 0.017315 d : 0.090914 dxz : 0.021492 dyz : 0.017563 dx2y2 : 0.017459 dxy : 0.017086 11 C s : 2.864056 s : 2.864056 pz : 1.045731 p : 3.078338 px : 1.020039 py : 1.012568 dz2 : 0.023742 d : 0.089849 dxz : 0.020378 dyz : 0.018987 dx2y2 : 0.010387 dxy : 0.016356 12 C s : 2.862020 s : 2.862020 pz : 1.028904 p : 3.079295 px : 1.038732 py : 1.011659 dz2 : 0.017442 d : 0.090935 dxz : 0.020971 dyz : 0.018403 dx2y2 : 0.017050 dxy : 0.017068 13 C s : 2.863624 s : 2.863624 pz : 0.999698 p : 3.063830 px : 1.026467 py : 1.037665 dz2 : 0.009857 d : 0.089286 dxz : 0.015695 dyz : 0.016181 dx2y2 : 0.022958 dxy : 0.024596 14 C s : 2.862331 s : 2.862331 pz : 1.000680 p : 3.052934 px : 1.020768 py : 1.031486 dz2 : 0.014845 d : 0.089563 dxz : 0.014294 dyz : 0.017200 dx2y2 : 0.019098 dxy : 0.024126 15 C s : 2.861524 s : 2.861524 pz : 1.002202 p : 3.078359 px : 1.032525 py : 1.043631 dz2 : 0.009916 d : 0.090587 dxz : 0.016263 dyz : 0.016174 dx2y2 : 0.023831 dxy : 0.024402 16 C s : 2.863476 s : 2.863476 pz : 1.003000 p : 3.075339 px : 1.049660 py : 1.022679 dz2 : 0.011100 d : 0.089986 dxz : 0.018427 dyz : 0.014138 dx2y2 : 0.024514 dxy : 0.021807 17 C s : 2.861736 s : 2.861736 pz : 1.012667 p : 3.081234 px : 1.029328 py : 1.039240 dz2 : 0.015108 d : 0.090742 dxz : 0.014137 dyz : 0.017419 dx2y2 : 0.019753 dxy : 0.024325 18 C s : 2.856310 s : 2.856310 pz : 1.003476 p : 3.047043 px : 1.021066 py : 1.022501 dz2 : 0.013040 d : 0.087635 dxz : 0.018900 dyz : 0.015617 dx2y2 : 0.020960 dxy : 0.019119 19 C s : 2.861296 s : 2.861296 pz : 1.008071 p : 3.078953 px : 1.030564 py : 1.040318 dz2 : 0.011682 d : 0.091016 dxz : 0.017171 dyz : 0.016966 dx2y2 : 0.022336 dxy : 0.022860 20 C s : 2.856337 s : 2.856337 pz : 1.011021 p : 3.055509 px : 1.025449 py : 1.019039 dz2 : 0.011579 d : 0.087673 dxz : 0.017083 dyz : 0.016297 dx2y2 : 0.021033 dxy : 0.021681 21 C s : 2.861447 s : 2.861447 pz : 1.013912 p : 3.076627 px : 1.042888 py : 1.019827 dz2 : 0.013751 d : 0.091015 dxz : 0.019808 dyz : 0.016326 dx2y2 : 0.021490 dxy : 0.019641 22 C s : 2.863974 s : 2.863974 pz : 1.020274 p : 3.077195 px : 1.022764 py : 1.034158 dz2 : 0.016793 d : 0.089850 dxz : 0.015378 dyz : 0.018914 dx2y2 : 0.017444 dxy : 0.021322 23 H s : 0.896758 s : 0.896758 pz : 0.031788 p : 0.070323 px : 0.025936 py : 0.012598 24 H s : 0.899751 s : 0.899751 pz : 0.012070 p : 0.068385 px : 0.030819 py : 0.025497 25 H s : 0.899117 s : 0.899117 pz : 0.030137 p : 0.067873 px : 0.012690 py : 0.025046 26 H s : 0.892926 s : 0.892926 pz : 0.031354 p : 0.070740 px : 0.012878 py : 0.026508 27 H s : 0.898977 s : 0.898977 pz : 0.030470 p : 0.067869 px : 0.024783 py : 0.012617 28 H s : 0.896898 s : 0.896898 pz : 0.025687 p : 0.069478 px : 0.028843 py : 0.014948 29 H s : 0.900521 s : 0.900521 pz : 0.020671 p : 0.068264 px : 0.012272 py : 0.035321 30 H s : 0.899940 s : 0.899940 pz : 0.013552 p : 0.067926 px : 0.032627 py : 0.021747 31 H s : 0.892615 s : 0.892615 pz : 0.013674 p : 0.069414 px : 0.033306 py : 0.022434 32 H s : 0.899482 s : 0.899482 pz : 0.025143 p : 0.067902 px : 0.028256 py : 0.014502 33 H s : 0.887384 s : 0.887384 pz : 0.021578 p : 0.070857 px : 0.013434 py : 0.035845 34 H s : 0.892070 s : 0.892070 pz : 0.030113 p : 0.070396 px : 0.025499 py : 0.014784 35 H s : 0.899497 s : 0.899497 pz : 0.020954 p : 0.067970 px : 0.013111 py : 0.033906 36 H s : 0.900121 s : 0.900121 pz : 0.014090 p : 0.068461 px : 0.032995 py : 0.021376 37 H s : 0.899257 s : 0.899257 pz : 0.028739 p : 0.067940 px : 0.024216 py : 0.014985 38 C s : 2.855505 s : 2.855505 pz : 0.984551 p : 3.047275 px : 1.018684 py : 1.044040 dz2 : 0.007226 d : 0.088559 dxz : 0.010560 dyz : 0.016852 dx2y2 : 0.025930 dxy : 0.027990 39 C s : 2.861088 s : 2.861088 pz : 0.992638 p : 3.079176 px : 1.027743 py : 1.058796 dz2 : 0.009555 d : 0.090807 dxz : 0.010279 dyz : 0.017458 dx2y2 : 0.024794 dxy : 0.028721 40 H s : 0.891774 s : 0.891774 pz : 0.022095 p : 0.069412 px : 0.029845 py : 0.017472 41 C s : 2.863425 s : 2.863425 pz : 0.991898 p : 3.075669 px : 1.046316 py : 1.037455 dz2 : 0.010630 d : 0.089948 dxz : 0.015804 dyz : 0.011074 dx2y2 : 0.028816 dxy : 0.023624 42 C s : 2.861051 s : 2.861051 pz : 0.987678 p : 3.076712 px : 1.027572 py : 1.061462 dz2 : 0.007297 d : 0.090666 dxz : 0.011054 dyz : 0.017125 dx2y2 : 0.026728 dxy : 0.028462 43 C s : 2.854996 s : 2.854996 pz : 0.981164 p : 3.039143 px : 1.014964 py : 1.043016 dz2 : 0.009403 d : 0.088744 dxz : 0.010219 dyz : 0.016893 dx2y2 : 0.024218 dxy : 0.028011 44 H s : 0.899988 s : 0.899988 pz : 0.016808 p : 0.067968 px : 0.030480 py : 0.020679 45 H s : 0.899962 s : 0.899962 pz : 0.014717 p : 0.068274 px : 0.012150 py : 0.041407 46 H s : 0.899628 s : 0.899628 pz : 0.021760 p : 0.067886 px : 0.029239 py : 0.016887 47 H s : 0.890680 s : 0.890680 pz : 0.016945 p : 0.069374 px : 0.030886 py : 0.021543 SPIN 0 C s : 0.011686 s : 0.011686 pz : 0.225361 p : 0.333664 px : 0.042785 py : 0.065518 dz2 : -0.000929 d : -0.003554 dxz : -0.000795 dyz : -0.000559 dx2y2 : -0.000799 dxy : -0.000472 1 C s : -0.003301 s : -0.003301 pz : -0.013413 p : -0.026410 px : -0.002996 py : -0.010002 dz2 : 0.003702 d : 0.008583 dxz : 0.000232 dyz : 0.002329 dx2y2 : 0.001254 dxy : 0.001067 2 C s : -0.005410 s : -0.005410 pz : -0.067632 p : -0.092413 px : -0.018177 py : -0.006603 dz2 : 0.005387 d : 0.015866 dxz : 0.008221 dyz : 0.000795 dx2y2 : 0.000548 dxy : 0.000914 3 C s : 0.010476 s : 0.010476 pz : 0.269418 p : 0.320085 px : 0.036227 py : 0.014440 dz2 : -0.002242 d : -0.013204 dxz : -0.003383 dyz : -0.002476 dx2y2 : -0.003769 dxy : -0.001334 f0 : -0.000443 f : -0.002594 f+1 : -0.000583 f-1 : -0.000378 f+2 : -0.000199 f-2 : -0.000443 f+3 : -0.000260 f-3 : -0.000287 4 C s : -0.002293 s : -0.002293 pz : -0.013894 p : -0.023260 px : -0.003104 py : -0.006261 dz2 : 0.000685 d : 0.008057 dxz : 0.000163 dyz : 0.005694 dx2y2 : 0.000565 dxy : 0.000951 5 C s : -0.003779 s : -0.003779 pz : -0.009432 p : -0.038370 px : -0.012567 py : -0.016370 dz2 : 0.000400 d : 0.009103 dxz : 0.003601 dyz : 0.002396 dx2y2 : 0.002206 dxy : 0.000500 6 C s : -0.002766 s : -0.002766 pz : -0.015225 p : -0.034625 px : -0.010373 py : -0.009026 dz2 : 0.001035 d : 0.008396 dxz : 0.003843 dyz : 0.002177 dx2y2 : 0.000911 dxy : 0.000429 7 H s : 0.011379 s : 0.011379 pz : -0.001823 p : -0.002549 px : -0.000422 py : -0.000304 8 C s : 0.003233 s : 0.003233 pz : 0.011794 p : 0.066719 px : 0.019297 py : 0.035628 dz2 : -0.000272 d : -0.001291 dxz : -0.000285 dyz : -0.000141 dx2y2 : -0.000456 dxy : -0.000136 9 C s : 0.002720 s : 0.002720 pz : 0.010078 p : 0.064211 px : 0.025945 py : 0.028188 dz2 : -0.000270 d : -0.001283 dxz : -0.000147 dyz : -0.000281 dx2y2 : -0.000362 dxy : -0.000222 10 C s : -0.001339 s : -0.001339 pz : -0.005721 p : -0.024266 px : -0.008065 py : -0.010479 dz2 : 0.000395 d : 0.002922 dxz : 0.000400 dyz : 0.000120 dx2y2 : 0.001877 dxy : 0.000129 11 C s : 0.002401 s : 0.002401 pz : 0.017990 p : 0.071475 px : 0.022775 py : 0.030710 dz2 : -0.000305 d : -0.000999 dxz : -0.000185 dyz : -0.000199 dx2y2 : -0.000104 dxy : -0.000206 12 C s : -0.001269 s : -0.001269 pz : -0.005861 p : -0.024181 px : -0.008235 py : -0.010084 dz2 : 0.000419 d : 0.002872 dxz : 0.000144 dyz : 0.000427 dx2y2 : 0.001436 dxy : 0.000447 13 C s : 0.002608 s : 0.002608 pz : 0.020197 p : 0.041665 px : 0.015273 py : 0.006195 dz2 : -0.000100 d : -0.000776 dxz : -0.000226 dyz : -0.000137 dx2y2 : -0.000217 dxy : -0.000096 14 C s : 0.002482 s : 0.002482 pz : 0.013729 p : 0.040884 px : 0.015774 py : 0.011381 dz2 : -0.000325 d : -0.000858 dxz : -0.000060 dyz : -0.000152 dx2y2 : -0.000089 dxy : -0.000232 15 C s : -0.000823 s : -0.000823 pz : -0.007858 p : -0.015549 px : -0.003615 py : -0.004076 dz2 : 0.000125 d : 0.001871 dxz : 0.000607 dyz : 0.000277 dx2y2 : 0.000620 dxy : 0.000242 16 C s : 0.001471 s : 0.001471 pz : 0.024955 p : 0.043989 px : 0.008317 py : 0.010717 dz2 : -0.000155 d : -0.000624 dxz : -0.000132 dyz : -0.000116 dx2y2 : -0.000127 dxy : -0.000095 17 C s : -0.000699 s : -0.000699 pz : -0.007991 p : -0.014905 px : -0.003300 py : -0.003614 dz2 : 0.000814 d : 0.001822 dxz : 0.000079 dyz : 0.000115 dx2y2 : 0.000115 dxy : 0.000698 18 C s : 0.002652 s : 0.002652 pz : 0.021104 p : 0.062753 px : 0.021887 py : 0.019761 dz2 : -0.000361 d : -0.001227 dxz : -0.000200 dyz : -0.000200 dx2y2 : -0.000270 dxy : -0.000195 19 C s : -0.001299 s : -0.001299 pz : -0.009888 p : -0.023657 px : -0.006895 py : -0.006875 dz2 : 0.000208 d : 0.002863 dxz : 0.000374 dyz : 0.000541 dx2y2 : 0.001609 dxy : 0.000131 20 C s : 0.003150 s : 0.003150 pz : 0.025353 p : 0.065290 px : 0.015508 py : 0.024429 dz2 : -0.000182 d : -0.001234 dxz : -0.000233 dyz : -0.000288 dx2y2 : -0.000358 dxy : -0.000172 21 C s : -0.001223 s : -0.001223 pz : -0.010357 p : -0.023568 px : -0.007017 py : -0.006194 dz2 : 0.000878 d : 0.002820 dxz : 0.000277 dyz : 0.000312 dx2y2 : 0.000841 dxy : 0.000511 22 C s : 0.002341 s : 0.002341 pz : 0.032289 p : 0.069731 px : 0.019055 py : 0.018388 dz2 : -0.000352 d : -0.000975 dxz : -0.000161 dyz : -0.000146 dx2y2 : -0.000108 dxy : -0.000209 23 H s : -0.002181 s : -0.002181 pz : 0.000316 p : 0.001866 px : 0.000848 py : 0.000702 24 H s : -0.002388 s : -0.002388 pz : 0.000425 p : 0.002107 px : 0.000770 py : 0.000912 25 H s : 0.000825 s : 0.000825 pz : -0.000187 p : -0.000666 px : -0.000216 py : -0.000263 26 H s : -0.002214 s : -0.002214 pz : 0.000388 p : 0.001544 px : 0.000548 py : 0.000608 27 H s : 0.000883 s : 0.000883 pz : -0.000191 p : -0.000677 px : -0.000224 py : -0.000261 28 H s : -0.001543 s : -0.001543 pz : 0.000398 p : 0.000907 px : 0.000380 py : 0.000129 29 H s : -0.001468 s : -0.001468 pz : 0.000660 p : 0.001292 px : 0.000228 py : 0.000404 30 H s : 0.000740 s : 0.000740 pz : -0.000187 p : -0.000403 px : -0.000110 py : -0.000105 31 H s : -0.001570 s : -0.001570 pz : 0.000206 p : 0.000795 px : 0.000297 py : 0.000292 32 H s : 0.000860 s : 0.000860 pz : -0.000226 p : -0.000430 px : -0.000115 py : -0.000089 33 H s : -0.002136 s : -0.002136 pz : 0.000549 p : 0.001510 px : 0.000455 py : 0.000506 34 H s : -0.002146 s : -0.002146 pz : 0.000534 p : 0.001850 px : 0.000747 py : 0.000570 35 H s : 0.000812 s : 0.000812 pz : -0.000270 p : -0.000652 px : -0.000187 py : -0.000195 36 H s : -0.002329 s : -0.002329 pz : 0.000804 p : 0.002054 px : 0.000686 py : 0.000563 37 H s : 0.000862 s : 0.000862 pz : -0.000288 p : -0.000661 px : -0.000194 py : -0.000179 38 C s : 0.002508 s : 0.002508 pz : 0.022116 p : 0.039678 px : 0.015529 py : 0.002034 dz2 : -0.000099 d : -0.000712 dxz : -0.000127 dyz : -0.000229 dx2y2 : -0.000111 dxy : -0.000144 39 C s : -0.000645 s : -0.000645 pz : -0.009400 p : -0.014049 px : -0.003567 py : -0.001082 dz2 : 0.000417 d : 0.001742 dxz : 0.000085 dyz : 0.000463 dx2y2 : 0.000084 dxy : 0.000692 40 H s : -0.001459 s : -0.001459 pz : 0.000450 p : 0.000858 px : 0.000381 py : 0.000027 41 C s : 0.001393 s : 0.001393 pz : 0.030210 p : 0.041676 px : 0.009115 py : 0.002351 dz2 : -0.000193 d : -0.000591 dxz : -0.000143 dyz : -0.000085 dx2y2 : -0.000115 dxy : -0.000055 42 C s : -0.000773 s : -0.000773 pz : -0.009517 p : -0.014751 px : -0.003830 py : -0.001404 dz2 : 0.000075 d : 0.001782 dxz : 0.000300 dyz : 0.000566 dx2y2 : 0.000286 dxy : 0.000556 43 C s : 0.002413 s : 0.002413 pz : 0.018062 p : 0.038776 px : 0.016837 py : 0.003877 dz2 : -0.000209 d : -0.000795 dxz : -0.000080 dyz : -0.000201 dx2y2 : -0.000079 dxy : -0.000225 44 H s : 0.000720 s : 0.000720 pz : -0.000233 p : -0.000377 px : -0.000113 py : -0.000031 45 H s : -0.001393 s : -0.001393 pz : 0.000761 p : 0.001221 px : 0.000252 py : 0.000209 46 H s : 0.000821 s : 0.000821 pz : -0.000257 p : -0.000406 px : -0.000120 py : -0.000030 47 H s : -0.001496 s : -0.001496 pz : 0.000332 p : 0.000748 px : 0.000291 py : 0.000125 ***************************** * 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 5.9691 6.0000 0.0309 3.7964 3.6690 0.1275 1 C 6.0678 6.0000 -0.0678 3.9333 3.9317 0.0016 2 C 5.9299 6.0000 0.0701 3.9337 3.9210 0.0128 3 C 6.2686 6.0000 -0.2686 4.4092 4.2970 0.1122 4 C 5.9496 6.0000 0.0504 3.8896 3.8888 0.0009 5 C 5.9884 6.0000 0.0116 3.8881 3.8857 0.0025 6 C 5.8840 6.0000 0.1160 3.8145 3.8127 0.0018 7 H 0.9792 1.0000 0.0208 1.0005 1.0001 0.0004 8 C 6.0314 6.0000 -0.0314 3.8503 3.8453 0.0050 9 C 6.0128 6.0000 -0.0128 3.8513 3.8466 0.0046 10 C 6.0051 6.0000 -0.0051 3.8491 3.8483 0.0007 11 C 5.9875 6.0000 0.0125 3.8249 3.8192 0.0057 12 C 5.9991 6.0000 0.0009 3.8498 3.8490 0.0008 13 C 5.9862 6.0000 0.0138 3.8431 3.8411 0.0020 14 C 5.9510 6.0000 0.0490 3.8504 3.8486 0.0019 15 C 6.0062 6.0000 -0.0062 3.8522 3.8519 0.0003 16 C 5.9812 6.0000 0.0188 3.8228 3.8206 0.0022 17 C 6.0043 6.0000 -0.0043 3.8452 3.8449 0.0003 18 C 6.0106 6.0000 -0.0106 3.8153 3.8109 0.0045 19 C 6.0063 6.0000 -0.0063 3.8224 3.8217 0.0007 20 C 6.0384 6.0000 -0.0384 3.8259 3.8210 0.0049 21 C 5.9989 6.0000 0.0011 3.8327 3.8320 0.0007 22 C 5.9844 6.0000 0.0156 3.8090 3.8036 0.0054 23 H 0.9968 1.0000 0.0032 0.9921 0.9921 0.0000 24 H 0.9999 1.0000 0.0001 0.9800 0.9800 0.0000 25 H 1.0013 1.0000 -0.0013 0.9797 0.9797 0.0000 26 H 0.9858 1.0000 0.0142 0.9902 0.9902 0.0000 27 H 1.0001 1.0000 -0.0001 0.9797 0.9797 0.0000 28 H 1.0004 1.0000 -0.0004 0.9906 0.9906 0.0000 29 H 1.0038 1.0000 -0.0038 0.9791 0.9791 0.0000 30 H 1.0034 1.0000 -0.0034 0.9788 0.9788 0.0000 31 H 0.9995 1.0000 0.0005 0.9908 0.9908 0.0000 32 H 1.0036 1.0000 -0.0036 0.9796 0.9796 0.0000 33 H 0.9924 1.0000 0.0076 0.9899 0.9899 0.0000 34 H 1.0030 1.0000 -0.0030 0.9902 0.9901 0.0000 35 H 1.0039 1.0000 -0.0039 0.9794 0.9794 0.0000 36 H 1.0022 1.0000 -0.0022 0.9795 0.9794 0.0000 37 H 1.0009 1.0000 -0.0009 0.9796 0.9796 0.0000 38 C 5.9958 6.0000 0.0042 3.8169 3.8151 0.0019 39 C 6.0040 6.0000 -0.0040 3.8190 3.8188 0.0003 40 H 1.0067 1.0000 -0.0067 0.9899 0.9899 0.0000 41 C 5.9766 6.0000 0.0234 3.8112 3.8093 0.0019 42 C 6.0147 6.0000 -0.0147 3.8355 3.8353 0.0003 43 C 5.9540 6.0000 0.0460 3.8083 3.8066 0.0017 44 H 1.0042 1.0000 -0.0042 0.9794 0.9794 0.0000 45 H 1.0012 1.0000 -0.0012 0.9793 0.9793 0.0000 46 H 1.0038 1.0000 -0.0038 0.9801 0.9801 0.0000 47 H 1.0021 1.0000 -0.0021 0.9891 0.9891 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.0406 B( 0-C , 2-C ) : 1.3552 B( 0-C , 3-C ) : 0.1129 B( 0-C , 5-C ) : 1.0784 B( 1-C , 13-C ) : 1.3485 B( 1-C , 14-C ) : 1.3695 B( 2-C , 3-C ) : 1.5518 B( 2-C , 7-H ) : 0.8753 B( 3-C , 4-C ) : 1.1162 B( 3-C , 6-C ) : 1.1331 B( 4-C , 38-C ) : 1.3235 B( 4-C , 43-C ) : 1.3186 B( 5-C , 8-C ) : 1.3333 B( 5-C , 9-C ) : 1.3371 B( 6-C , 18-C ) : 1.2859 B( 6-C , 20-C ) : 1.2956 B( 8-C , 12-C ) : 1.4005 B( 8-C , 23-H ) : 0.9761 B( 9-C , 10-C ) : 1.4064 B( 9-C , 26-H ) : 0.9753 B( 10-C , 11-C ) : 1.3652 B( 10-C , 27-H ) : 0.9792 B( 11-C , 12-C ) : 1.3690 B( 11-C , 24-H ) : 0.9838 B( 12-C , 25-H ) : 0.9793 B( 13-C , 17-C ) : 1.3877 B( 13-C , 28-H ) : 0.9804 B( 14-C , 15-C ) : 1.3905 B( 14-C , 31-H ) : 0.9761 B( 15-C , 16-C ) : 1.3698 B( 15-C , 32-H ) : 0.9813 B( 16-C , 17-C ) : 1.3715 B( 16-C , 29-H ) : 0.9835 B( 17-C , 30-H ) : 0.9801 B( 18-C , 19-C ) : 1.3817 B( 18-C , 33-H ) : 0.9871 B( 19-C , 22-C ) : 1.3604 B( 19-C , 37-H ) : 0.9814 B( 20-C , 21-C ) : 1.3834 B( 20-C , 34-H ) : 0.9904 B( 21-C , 22-C ) : 1.3650 B( 21-C , 35-H ) : 0.9792 B( 22-C , 36-H ) : 0.9852 B( 38-C , 39-C ) : 1.3687 B( 38-C , 40-H ) : 0.9851 B( 39-C , 41-C ) : 1.3685 B( 39-C , 44-H ) : 0.9778 B( 41-C , 42-C ) : 1.3686 B( 41-C , 45-H ) : 0.9842 B( 42-C , 43-C ) : 1.3768 B( 42-C , 46-H ) : 0.9789 B( 43-C , 47-H ) : 0.9850 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 23 sec Total time .... 83.329 sec Sum of individual times .... 81.572 sec ( 97.9%) Fock matrix formation .... 74.926 sec ( 89.9%) XC integration .... 8.801 sec ( 11.7% of F) Basis function eval. .... 0.395 sec ( 4.5% of XC) Density eval. .... 0.778 sec ( 8.8% of XC) XC-Functional eval. .... 0.053 sec ( 0.6% of XC) XC-Potential eval. .... 1.055 sec ( 12.0% of XC) Diagonalization .... 2.524 sec ( 3.0%) Density matrix formation .... 0.129 sec ( 0.2%) Population analysis .... 0.452 sec ( 0.5%) Initial guess .... 0.666 sec ( 0.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.240 sec ( 1.5%) Grid generation .... 1.636 sec ( 2.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1038.480450503587 ------------------------- -------------------- ************************************************************ * 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 ... 48 Basis set dimensions ... 500 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 : 0.000149199 -0.000226443 -0.000017612 2 C : -0.000108233 -0.000115745 -0.000059222 3 C : 0.000002410 0.000284407 0.000052785 4 C : -0.000191640 -0.000164818 -0.000066600 5 C : 0.000031582 -0.000261456 0.000036951 6 C : 0.000173705 -0.000141173 -0.000021200 7 C : -0.000173995 -0.000032130 0.000009977 8 H : 0.000029688 0.000054968 0.000031118 9 C : 0.000816604 -0.000379613 0.000441355 10 C : 0.000508753 -0.000534660 -0.000231138 11 C : -0.000559086 -0.000125327 -0.000913038 12 C : -0.000638116 0.000558908 0.000012101 13 C : -0.000017720 0.000535356 0.000734122 14 C : -0.000070711 0.000591356 0.000331442 15 C : 0.000244521 0.000628517 0.000335045 16 C : 0.000653754 -0.000035489 -0.000397716 17 C : 0.000034123 -0.000523281 -0.000296820 18 C : -0.000698334 -0.000199611 0.000358368 19 C : -0.000539268 -0.000576173 0.000017879 20 C : 0.000545253 -0.000415524 0.000778791 21 C : -0.000785473 -0.000173752 -0.000539791 22 C : 0.000078108 0.000725041 -0.000516752 23 C : 0.000659176 0.000437044 0.000163530 24 H : -0.000003318 0.000260404 0.000175973 25 H : -0.000123167 0.000097255 -0.000005444 26 H : 0.000007433 0.000082250 0.000137315 27 H : -0.000271160 0.000043865 -0.000217419 28 H : -0.000105983 -0.000008356 -0.000116147 29 H : -0.000203020 -0.000249867 0.000082624 30 H : -0.000052058 -0.000170781 -0.000125111 31 H : -0.000174458 -0.000080800 0.000023169 32 H : 0.000231483 -0.000075859 -0.000193287 33 H : 0.000126699 -0.000041944 -0.000157809 34 H : 0.000273486 -0.000061006 0.000226974 35 H : 0.000045984 0.000291349 -0.000079767 36 H : 0.000010683 0.000106109 -0.000098525 37 H : 0.000135157 0.000063846 0.000032041 38 H : 0.000100648 -0.000072934 0.000102927 39 C : 0.000105995 0.000726519 -0.000123577 40 C : 0.000637677 -0.000184140 -0.000395553 41 H : 0.000179816 -0.000245016 -0.000173000 42 C : -0.000067449 -0.000539265 0.000108370 43 C : -0.000654711 -0.000135197 0.000352820 44 C : -0.000152892 0.000744188 -0.000122259 45 H : 0.000160985 -0.000071564 -0.000064233 46 H : 0.000024425 -0.000216918 0.000069729 47 H : -0.000136977 -0.000070823 0.000153060 48 H : -0.000239574 -0.000101714 0.000163555 Difference to translation invariance: : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0039178017 RMS gradient ... 0.0003264835 MAX gradient ... 0.0009130380 ------- TIMINGS ------- Total SCF gradient time ... 17.389 sec One electron gradient .... 0.183 sec ( 1.1%) Prescreening matrices .... 0.057 sec ( 0.3%) Two electron gradient .... 13.776 sec ( 79.2%) XC gradient .... 2.970 sec ( 17.1%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... propenerad.gbw Electron density file ... propenerad.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.585710, 1.940749 0.345651) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.04171 0.78277 0.13344 Nuclear contribution : -0.02348 -0.97584 -0.15008 ----------------------------------------- Total Dipole Moment : 0.01823 -0.19308 -0.01664 ----------------------------------------- Magnitude (a.u.) : 0.19465 Magnitude (Debye) : 0.49476 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 48 Central differences ... used Number of displacements ... 288 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >propenerad.lastscf Integral program output ... >propenerad.lastint Gradient program output ... >propenerad.lastgrad Dipole moment program output ... >propenerad.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: 22.12 cm**-1 7: 41.55 cm**-1 8: 48.03 cm**-1 9: 55.87 cm**-1 10: 57.54 cm**-1 11: 65.57 cm**-1 12: 76.77 cm**-1 13: 84.49 cm**-1 14: 87.34 cm**-1 15: 114.04 cm**-1 16: 143.69 cm**-1 17: 212.96 cm**-1 18: 222.85 cm**-1 19: 235.29 cm**-1 20: 262.63 cm**-1 21: 265.79 cm**-1 22: 292.04 cm**-1 23: 316.07 cm**-1 24: 322.97 cm**-1 25: 416.44 cm**-1 26: 418.47 cm**-1 27: 423.83 cm**-1 28: 425.04 cm**-1 29: 451.35 cm**-1 30: 468.70 cm**-1 31: 473.71 cm**-1 32: 490.16 cm**-1 33: 544.48 cm**-1 34: 597.58 cm**-1 35: 614.71 cm**-1 36: 616.30 cm**-1 37: 622.32 cm**-1 38: 624.83 cm**-1 39: 625.47 cm**-1 40: 636.75 cm**-1 41: 643.96 cm**-1 42: 674.43 cm**-1 43: 709.98 cm**-1 44: 713.59 cm**-1 45: 717.49 cm**-1 46: 720.72 cm**-1 47: 740.82 cm**-1 48: 751.53 cm**-1 49: 782.58 cm**-1 50: 789.21 cm**-1 51: 796.08 cm**-1 52: 798.81 cm**-1 53: 847.99 cm**-1 54: 851.20 cm**-1 55: 856.00 cm**-1 56: 861.03 cm**-1 57: 882.71 cm**-1 58: 923.45 cm**-1 59: 931.70 cm**-1 60: 935.67 cm**-1 61: 937.16 cm**-1 62: 942.97 cm**-1 63: 976.64 cm**-1 64: 991.74 cm**-1 65: 994.14 cm**-1 66: 995.10 cm**-1 67: 998.84 cm**-1 68: 1001.68 cm**-1 69: 1003.06 cm**-1 70: 1006.40 cm**-1 71: 1007.52 cm**-1 72: 1012.70 cm**-1 73: 1015.03 cm**-1 74: 1016.29 cm**-1 75: 1018.40 cm**-1 76: 1051.18 cm**-1 77: 1051.80 cm**-1 78: 1053.74 cm**-1 79: 1054.87 cm**-1 80: 1095.88 cm**-1 81: 1099.49 cm**-1 82: 1099.64 cm**-1 83: 1102.36 cm**-1 84: 1137.89 cm**-1 85: 1155.17 cm**-1 86: 1157.17 cm**-1 87: 1158.33 cm**-1 88: 1162.70 cm**-1 89: 1174.58 cm**-1 90: 1179.01 cm**-1 91: 1181.70 cm**-1 92: 1185.64 cm**-1 93: 1188.82 cm**-1 94: 1257.68 cm**-1 95: 1299.63 cm**-1 96: 1304.86 cm**-1 97: 1306.54 cm**-1 98: 1314.48 cm**-1 99: 1340.06 cm**-1 100: 1372.39 cm**-1 101: 1379.89 cm**-1 102: 1396.84 cm**-1 103: 1398.09 cm**-1 104: 1403.95 cm**-1 105: 1417.07 cm**-1 106: 1462.68 cm**-1 107: 1468.06 cm**-1 108: 1469.07 cm**-1 109: 1478.15 cm**-1 110: 1486.58 cm**-1 111: 1509.21 cm**-1 112: 1511.69 cm**-1 113: 1518.64 cm**-1 114: 1522.33 cm**-1 115: 1626.77 cm**-1 116: 1628.22 cm**-1 117: 1634.12 cm**-1 118: 1635.68 cm**-1 119: 1655.21 cm**-1 120: 1656.42 cm**-1 121: 1663.78 cm**-1 122: 1664.66 cm**-1 123: 3158.65 cm**-1 124: 3175.92 cm**-1 125: 3177.84 cm**-1 126: 3179.78 cm**-1 127: 3180.75 cm**-1 128: 3184.83 cm**-1 129: 3186.48 cm**-1 130: 3187.82 cm**-1 131: 3189.19 cm**-1 132: 3197.53 cm**-1 133: 3198.61 cm**-1 134: 3199.28 cm**-1 135: 3200.26 cm**-1 136: 3204.55 cm**-1 137: 3205.13 cm**-1 138: 3205.92 cm**-1 139: 3207.57 cm**-1 140: 3209.12 cm**-1 141: 3210.31 cm**-1 142: 3210.51 cm**-1 143: 3214.43 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 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-0.008469 0.001057 0.000086 136 -0.334803 0.034769 -0.004184 0.262823 -0.033559 -0.005988 137 0.067585 -0.007020 0.000916 -0.051496 0.006594 0.001187 138 -0.012189 0.003338 0.005079 0.315266 -0.038981 -0.005750 139 -0.004148 0.001621 0.003039 0.180775 -0.022334 -0.003228 140 0.008079 -0.002312 -0.003560 -0.220561 0.027285 0.004079 141 0.248384 -0.029782 0.028964 0.628183 -0.074139 -0.011299 142 -0.178776 0.021457 -0.020803 -0.452583 0.053518 0.008115 143 -0.107752 0.012900 -0.012562 -0.272198 0.032115 0.004746 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 22.12 0.009769 ( 0.071919 -0.046536 -0.049303) 7: 41.55 0.015080 ( 0.070576 0.098681 -0.018994) 8: 48.03 0.201674 ( -0.148717 0.045748 0.421265) 9: 55.87 0.172492 ( -0.350400 -0.131979 0.179704) 10: 57.54 0.048732 ( -0.196552 0.043727 0.090485) 11: 65.57 0.002721 ( 0.042331 -0.030482 0.000494) 12: 76.77 0.496062 ( 0.661482 -0.133455 0.201725) 13: 84.49 0.050626 ( -0.098731 -0.125747 0.158320) 14: 87.34 0.121985 ( -0.134645 -0.259958 0.190468) 15: 114.04 0.431313 ( -0.521336 0.014515 0.399139) 16: 143.69 0.320098 ( -0.055068 0.516007 0.225393) 17: 212.96 0.170275 ( -0.060658 0.398234 0.089470) 18: 222.85 0.189253 ( -0.385711 -0.056577 -0.193077) 19: 235.29 0.016030 ( 0.036788 -0.097247 0.072244) 20: 262.63 0.133504 ( 0.307589 -0.086527 0.177218) 21: 265.79 0.180159 ( 0.066436 0.418867 0.017200) 22: 292.04 2.193718 ( -1.294366 0.215756 -0.686864) 23: 316.07 0.030162 ( -0.029983 0.163583 -0.050040) 24: 322.97 0.121325 ( 0.096499 -0.085789 0.323501) 25: 416.44 0.029580 ( 0.086245 -0.034138 0.144831) 26: 418.47 0.068520 ( 0.222999 -0.128158 0.048655) 27: 423.83 0.327097 ( 0.268985 0.190648 0.467331) 28: 425.04 0.187812 ( 0.194114 -0.254918 0.291802) 29: 451.35 1.049015 ( 0.222295 0.999161 -0.035741) 30: 468.70 4.561853 ( 0.604173 -0.041954 -2.048187) 31: 473.71 0.046995 ( 0.061857 -0.011552 -0.207449) 32: 490.16 1.171895 ( 0.052133 -1.060199 -0.212495) 33: 544.48 6.813987 ( -0.251075 -2.570351 -0.379798) 34: 597.58 26.400363 ( -4.605899 0.672394 -2.175762) 35: 614.71 1.521383 ( 0.823623 0.724168 -0.564454) 36: 616.30 1.379283 ( -0.834137 0.823507 0.073044) 37: 622.32 3.313733 ( 1.333935 -0.200274 1.222391) 38: 624.83 0.073354 ( -0.225701 -0.047712 -0.141904) 39: 625.47 0.052326 ( -0.147352 0.165522 -0.056711) 40: 636.75 1.262106 ( 0.128423 -0.877156 0.690080) 41: 643.96 3.674582 ( 0.443326 -0.055300 1.864131) 42: 674.43 4.975849 ( 0.073520 2.180029 0.466816) 43: 709.98 41.822180 ( 2.676699 4.002197 -4.317393) 44: 713.59 36.233537 ( -1.396792 4.240691 4.037208) 45: 717.49 46.580480 ( 4.110364 -1.510782 5.234780) 46: 720.72 7.159236 ( 1.184140 1.490564 1.880230) 47: 740.82 5.573298 ( -0.036645 2.337356 0.329728) 48: 751.53 1.409845 ( -0.487131 -0.094606 1.078702) 49: 782.58 4.522612 ( -0.498121 -2.002162 -0.515592) 50: 789.21 33.395629 ( 1.002940 0.958805 -5.609851) 51: 796.08 12.823611 ( 3.515379 -0.275040 -0.624561) 52: 798.81 1.927061 ( -0.125090 -1.268868 -0.548987) 53: 847.99 0.586937 ( 0.598503 -0.449618 -0.163018) 54: 851.20 0.978025 ( 0.685227 0.710530 -0.060292) 55: 856.00 0.879819 ( 0.105459 -0.725765 -0.584776) 56: 861.03 1.037494 ( 0.268584 0.627551 -0.756000) 57: 882.71 3.246896 ( -0.710883 -0.084623 1.653596) 58: 923.45 4.003042 ( -0.994473 -0.260445 1.716460) 59: 931.70 1.746396 ( 0.306748 1.265474 -0.225561) 60: 935.67 0.799039 ( -0.026805 -0.874137 0.184948) 61: 937.16 0.339819 ( 0.015779 -0.224541 -0.537728) 62: 942.97 2.604658 ( -0.106771 0.163483 1.602040) 63: 976.64 1.729677 ( -0.054323 -1.284550 -0.276872) 64: 991.74 0.496411 ( -0.551230 0.438812 -0.000606) 65: 994.14 0.692260 ( 0.672196 0.472243 -0.131902) 66: 995.10 0.456946 ( -0.130968 -0.322284 -0.579592) 67: 998.84 0.361307 ( -0.346048 0.379868 -0.311863) 68: 1001.68 0.098207 ( -0.160291 -0.196789 0.183815) 69: 1003.06 0.239450 ( -0.006475 0.478865 0.100482) 70: 1006.40 0.689883 ( -0.744155 0.059220 -0.364155) 71: 1007.52 0.377151 ( 0.104134 -0.605164 -0.009203) 72: 1012.70 0.257704 ( -0.416783 0.192029 -0.217074) 73: 1015.03 0.458387 ( -0.658139 -0.116427 -0.108094) 74: 1016.29 0.031189 ( -0.130064 -0.117046 -0.023932) 75: 1018.40 0.009806 ( 0.082795 0.020547 -0.050285) 76: 1051.18 4.121552 ( 1.848190 -0.810566 0.220746) 77: 1051.80 2.356168 ( -1.461306 -0.327570 -0.336826) 78: 1053.74 5.251397 ( -0.437057 -2.214240 0.396885) 79: 1054.87 5.448115 ( 0.093254 2.121565 0.968701) 80: 1095.88 1.783142 ( 0.020176 1.128145 0.714160) 81: 1099.49 5.850517 ( 0.698318 -0.020143 -2.315699) 82: 1099.64 3.479103 ( 0.765628 -0.775497 1.513777) 83: 1102.36 9.470597 ( 2.770207 0.328665 -1.299435) 84: 1137.89 0.013370 ( 0.072107 0.006221 0.090175) 85: 1155.17 0.174546 ( 0.361747 0.188940 0.089367) 86: 1157.17 0.200974 ( -0.436285 -0.074307 -0.071473) 87: 1158.33 0.096402 ( -0.299753 0.023755 0.077369) 88: 1162.70 0.047434 ( 0.216715 -0.006095 -0.020770) 89: 1174.58 0.348339 ( -0.467724 0.358839 0.028429) 90: 1179.01 1.995381 ( -0.201837 -1.360743 -0.320969) 91: 1181.70 0.423199 ( 0.181495 -0.088205 0.618449) 92: 1185.64 0.174497 ( -0.227695 0.221265 0.271466) 93: 1188.82 0.605447 ( 0.738193 0.136067 -0.204949) 94: 1257.68 3.437877 ( 1.479777 -0.525743 0.985764) 95: 1299.63 0.221782 ( -0.129695 0.391929 -0.226612) 96: 1304.86 1.751728 ( -0.366850 0.130483 -1.264960) 97: 1306.54 0.704569 ( 0.180005 0.813864 0.098958) 98: 1314.48 0.593693 ( 0.561152 0.025131 -0.527418) 99: 1340.06 4.315074 ( -0.308758 -2.035763 -0.274612) 100: 1372.39 3.109486 ( -1.627132 -0.502128 0.458034) 101: 1379.89 2.545652 ( 0.401809 -1.462537 -0.495165) 102: 1396.84 0.977781 ( 0.976671 0.132545 -0.079543) 103: 1398.09 1.348169 ( -0.081579 -1.155371 -0.081432) 104: 1403.95 1.090628 ( -0.896911 -0.158502 0.510936) 105: 1417.07 6.696847 ( -0.141899 2.552330 0.402893) 106: 1462.68 3.639528 ( 1.533981 -0.009513 1.134170) 107: 1468.06 11.741660 ( 0.802193 1.035130 -3.166489) 108: 1469.07 4.381682 ( 0.429164 -1.148050 -1.696904) 109: 1478.15 8.058899 ( 0.486269 -2.775528 -0.344796) 110: 1486.58 6.360721 ( -2.500086 -0.246846 0.222169) 111: 1509.21 32.755337 ( -5.521792 0.410556 -1.447960) 112: 1511.69 9.835212 ( -0.363418 -3.082232 -0.450540) 113: 1518.64 2.434580 ( -0.885508 -1.174547 0.520475) 114: 1522.33 9.589052 ( -0.346899 2.963813 0.827359) 115: 1626.77 1.346453 ( -0.793053 -0.015435 0.846925) 116: 1628.22 0.090283 ( -0.152186 -0.177140 0.189061) 117: 1634.12 1.117825 ( 0.859650 0.367491 -0.493738) 118: 1635.68 0.795492 ( -0.614608 0.428346 0.484014) 119: 1655.21 4.494045 ( 1.003280 1.769439 0.597124) 120: 1656.42 6.379734 ( -2.344466 0.706410 -0.619836) 121: 1663.78 8.313114 ( -2.622754 0.594979 -1.039363) 122: 1664.66 1.924999 ( -1.199655 -0.445582 -0.535989) 123: 3158.65 7.128741 ( -0.129250 -2.642521 -0.359328) 124: 3175.92 3.926282 ( -1.686717 1.000634 -0.282843) 125: 3177.84 0.891999 ( 0.292165 -0.807638 0.392887) 126: 3179.78 1.253164 ( -0.512326 -0.807583 -0.581804) 127: 3180.75 2.807559 ( 1.506019 0.436476 0.590723) 128: 3184.83 4.459490 ( -0.494776 -0.799697 -1.890812) 129: 3186.48 2.668087 ( 1.290192 -0.557958 -0.831969) 130: 3187.82 3.089450 ( -1.540945 -0.592082 0.603636) 131: 3189.19 3.750273 ( -0.199387 1.462356 -1.253807) 132: 3197.53 12.074328 ( 2.942632 -1.414083 1.189797) 133: 3198.61 9.871383 ( -0.025752 2.851885 -1.318132) 134: 3199.28 7.656367 ( -1.158172 2.037950 1.470294) 135: 3200.26 11.933884 ( -2.616693 -1.255407 -1.873701) 136: 3204.55 9.599861 ( -1.665888 1.669986 2.008936) 137: 3205.13 5.958714 ( -1.294262 -2.019477 -0.453116) 138: 3205.92 10.996188 ( -3.081079 0.804909 0.924805) 139: 3207.57 12.856076 ( -1.501704 -3.155055 0.804107) 140: 3209.12 4.272689 ( -0.423513 1.288829 1.559566) 141: 3210.31 2.732149 ( -0.612517 -0.963129 1.195556) 142: 3210.51 5.042236 ( 1.676202 -0.039229 1.493668) 143: 3214.43 4.561422 ( -1.822709 -0.110867 -1.107638) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 138 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 345.46 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 cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 22.12 E(vib) ... 0.56 freq. 41.55 E(vib) ... 0.54 freq. 48.03 E(vib) ... 0.53 freq. 55.87 E(vib) ... 0.52 freq. 57.54 E(vib) ... 0.51 freq. 65.57 E(vib) ... 0.50 freq. 76.77 E(vib) ... 0.49 freq. 84.49 E(vib) ... 0.48 freq. 87.34 E(vib) ... 0.48 freq. 114.04 E(vib) ... 0.44 freq. 143.69 E(vib) ... 0.41 freq. 212.96 E(vib) ... 0.34 freq. 222.85 E(vib) ... 0.33 freq. 235.29 E(vib) ... 0.32 freq. 262.63 E(vib) ... 0.29 freq. 265.79 E(vib) ... 0.29 freq. 292.04 E(vib) ... 0.27 freq. 316.07 E(vib) ... 0.25 freq. 322.97 E(vib) ... 0.25 freq. 416.44 E(vib) ... 0.18 freq. 418.47 E(vib) ... 0.18 freq. 423.83 E(vib) ... 0.18 freq. 425.04 E(vib) ... 0.18 freq. 451.35 E(vib) ... 0.16 freq. 468.70 E(vib) ... 0.16 freq. 473.71 E(vib) ... 0.15 freq. 490.16 E(vib) ... 0.15 freq. 544.48 E(vib) ... 0.12 freq. 597.58 E(vib) ... 0.10 freq. 614.71 E(vib) ... 0.10 freq. 616.30 E(vib) ... 0.09 freq. 622.32 E(vib) ... 0.09 freq. 624.83 E(vib) ... 0.09 freq. 625.47 E(vib) ... 0.09 freq. 636.75 E(vib) ... 0.09 freq. 643.96 E(vib) ... 0.09 freq. 674.43 E(vib) ... 0.08 freq. 709.98 E(vib) ... 0.07 freq. 713.59 E(vib) ... 0.07 freq. 717.49 E(vib) ... 0.07 freq. 720.72 E(vib) ... 0.07 freq. 740.82 E(vib) ... 0.06 freq. 751.53 E(vib) ... 0.06 freq. 782.58 E(vib) ... 0.05 freq. 789.21 E(vib) ... 0.05 freq. 796.08 E(vib) ... 0.05 freq. 798.81 E(vib) ... 0.05 freq. 847.99 E(vib) ... 0.04 freq. 851.20 E(vib) ... 0.04 freq. 856.00 E(vib) ... 0.04 freq. 861.03 E(vib) ... 0.04 freq. 882.71 E(vib) ... 0.04 freq. 923.45 E(vib) ... 0.03 freq. 931.70 E(vib) ... 0.03 freq. 935.67 E(vib) ... 0.03 freq. 937.16 E(vib) ... 0.03 freq. 942.97 E(vib) ... 0.03 freq. 976.64 E(vib) ... 0.03 freq. 991.74 E(vib) ... 0.02 freq. 994.14 E(vib) ... 0.02 freq. 995.10 E(vib) ... 0.02 freq. 998.84 E(vib) ... 0.02 freq. 1001.68 E(vib) ... 0.02 freq. 1003.06 E(vib) ... 0.02 freq. 1006.40 E(vib) ... 0.02 freq. 1007.52 E(vib) ... 0.02 freq. 1012.70 E(vib) ... 0.02 freq. 1015.03 E(vib) ... 0.02 freq. 1016.29 E(vib) ... 0.02 freq. 1018.40 E(vib) ... 0.02 freq. 1051.18 E(vib) ... 0.02 freq. 1051.80 E(vib) ... 0.02 freq. 1053.74 E(vib) ... 0.02 freq. 1054.87 E(vib) ... 0.02 freq. 1095.88 E(vib) ... 0.02 freq. 1099.49 E(vib) ... 0.02 freq. 1099.64 E(vib) ... 0.02 freq. 1102.36 E(vib) ... 0.02 freq. 1137.89 E(vib) ... 0.01 freq. 1155.17 E(vib) ... 0.01 freq. 1157.17 E(vib) ... 0.01 freq. 1158.33 E(vib) ... 0.01 freq. 1162.70 E(vib) ... 0.01 freq. 1174.58 E(vib) ... 0.01 freq. 1179.01 E(vib) ... 0.01 freq. 1181.70 E(vib) ... 0.01 freq. 1185.64 E(vib) ... 0.01 freq. 1188.82 E(vib) ... 0.01 freq. 1257.68 E(vib) ... 0.01 freq. 1299.63 E(vib) ... 0.01 freq. 1304.86 E(vib) ... 0.01 freq. 1306.54 E(vib) ... 0.01 freq. 1314.48 E(vib) ... 0.01 freq. 1340.06 E(vib) ... 0.01 freq. 1372.39 E(vib) ... 0.01 freq. 1379.89 E(vib) ... 0.01 freq. 1396.84 E(vib) ... 0.00 freq. 1398.09 E(vib) ... 0.00 freq. 1403.95 E(vib) ... 0.00 freq. 1417.07 E(vib) ... 0.00 freq. 1462.68 E(vib) ... 0.00 freq. 1468.06 E(vib) ... 0.00 freq. 1469.07 E(vib) ... 0.00 freq. 1478.15 E(vib) ... 0.00 freq. 1486.58 E(vib) ... 0.00 freq. 1509.21 E(vib) ... 0.00 freq. 1511.69 E(vib) ... 0.00 freq. 1518.64 E(vib) ... 0.00 freq. 1522.33 E(vib) ... 0.00 freq. 1626.77 E(vib) ... 0.00 freq. 1628.22 E(vib) ... 0.00 freq. 1634.12 E(vib) ... 0.00 freq. 1635.68 E(vib) ... 0.00 freq. 1655.21 E(vib) ... 0.00 freq. 1656.42 E(vib) ... 0.00 freq. 1663.78 E(vib) ... 0.00 freq. 1664.66 E(vib) ... 0.00 freq. 3158.65 E(vib) ... 0.00 freq. 3175.92 E(vib) ... 0.00 freq. 3177.84 E(vib) ... 0.00 freq. 3179.78 E(vib) ... 0.00 freq. 3180.75 E(vib) ... 0.00 freq. 3184.83 E(vib) ... 0.00 freq. 3186.48 E(vib) ... 0.00 freq. 3187.82 E(vib) ... 0.00 freq. 3189.19 E(vib) ... 0.00 freq. 3197.53 E(vib) ... 0.00 freq. 3198.61 E(vib) ... 0.00 freq. 3199.28 E(vib) ... 0.00 freq. 3200.26 E(vib) ... 0.00 freq. 3204.55 E(vib) ... 0.00 freq. 3205.13 E(vib) ... 0.00 freq. 3205.92 E(vib) ... 0.00 freq. 3207.57 E(vib) ... 0.00 freq. 3209.12 E(vib) ... 0.00 freq. 3210.31 E(vib) ... 0.00 freq. 3210.51 E(vib) ... 0.00 freq. 3214.43 E(vib) ... 0.00 ------------ 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 excited 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 ... -1038.48045049 Eh Zero point energy ... 0.39271407 Eh 246.43 kcal/mol Thermal vibrational correction ... 0.01863089 Eh 11.69 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 -1038.06627299 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02146343 Eh 13.47 kcal/mol Non-thermal (ZPE) correction 0.39271407 Eh 246.43 kcal/mol ----------------------------------------------------------------------- Total correction 0.41417750 Eh 259.90 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1038.06627299 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1038.06532878 Eh Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- 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 ... 0.03248921 Eh 20.39 kcal/mol Rotational entropy ... 0.01586965 Eh 9.96 kcal/mol Translational entropy ... 0.02062702 Eh 12.94 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06964034 Eh 43.70 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 = 13342406.3304709 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= 13342406.3305 T*S(rot)= 10.61 kcal/mol T*S(tot)= 44.35 kcal/mol sn= 2 qrot/sn= 6671203.1652 T*S(rot)= 10.20 kcal/mol T*S(tot)= 43.94 kcal/mol sn= 3 qrot/sn= 4447468.7768 T*S(rot)= 9.96 kcal/mol T*S(tot)= 43.70 kcal/mol sn= 4 qrot/sn= 3335601.5826 T*S(rot)= 9.79 kcal/mol T*S(tot)= 43.53 kcal/mol sn= 5 qrot/sn= 2668481.2661 T*S(rot)= 9.66 kcal/mol T*S(tot)= 43.40 kcal/mol sn= 6 qrot/sn= 2223734.3884 T*S(rot)= 9.55 kcal/mol T*S(tot)= 43.29 kcal/mol sn= 7 qrot/sn= 1906058.0472 T*S(rot)= 9.46 kcal/mol T*S(tot)= 43.20 kcal/mol sn= 8 qrot/sn= 1667800.7913 T*S(rot)= 9.38 kcal/mol T*S(tot)= 43.12 kcal/mol sn= 9 qrot/sn= 1482489.5923 T*S(rot)= 9.31 kcal/mol T*S(tot)= 43.05 kcal/mol sn=10 qrot/sn= 1334240.6330 T*S(rot)= 9.25 kcal/mol T*S(tot)= 42.99 kcal/mol sn=11 qrot/sn= 1212946.0300 T*S(rot)= 9.19 kcal/mol T*S(tot)= 42.93 kcal/mol sn=12 qrot/sn= 1111867.1942 T*S(rot)= 9.14 kcal/mol T*S(tot)= 42.88 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1038.06532878 Eh Total entropy correction ... -0.06964034 Eh -43.70 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1038.13496913 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.34548137 Eh 216.79 kcal/mol Total Time for Numerical Frequencies : 12051.103 sec Time for Reference State(s) : 37.289 sec Time for Displacements : 11980.819 sec Timings for individual modules: Sum of individual times ... 155.254 sec (= 2.588 min) GTO integral calculation ... 8.477 sec (= 0.141 min) 5.5 % SCF iterations ... 106.545 sec (= 1.776 min) 68.6 % SCF Gradient evaluation ... 40.233 sec (= 0.671 min) 25.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 3 hours 22 minutes 56 seconds 734 msec