***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED 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 Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) 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 Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD 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, DLPNO-MP2 Gradient 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 Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR 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 Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel 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 ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 005_Freq_O-.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMC,MeCN)]2++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 6 | 12> Fe 0.00716912096577 -0.0202414234275 0.14177707611998 newGTO "def2-TZVPP" end | 13> O 0.03188242206489 -0.03315142404456 1.86868001193785 newGTO "def2-TZVP" end | 14> N 2.23690806025496 0.04463562032145 0.10923831540029 newGTO "def2-TZVP" end | 15> N 0.26065107520557 2.24023816458065 -0.0252067625396 newGTO "def2-TZVP" end | 16> N -2.26077147940738 0.04769041029866 0.00224223480797 newGTO "def2-TZVP" end | 17> N -0.36287138046917 -2.21847513417646 0.13369235439405 newGTO "def2-TZVP" end | 18> N 0.06223932053127 -0.08968694059742 -2.14073625260239 newGTO "def2-TZVP" end | 19> C 2.95601775899011 0.12836666122077 -1.15812497755545 | 20> C -2.59608864281325 0.97046525441223 1.10680190352334 | 21> C -2.0855077904529 2.40145950266312 0.97442035072517 | 22> C -0.59402518662347 2.70425431502611 1.08824393771363 | 23> C -0.06485878160325 2.95633149098026 -1.25673545274705 | 24> C 2.69736821762237 -1.12635479430474 0.87624525913525 | 25> C 2.14716586821098 -2.47475579531781 0.42454949215517 | 26> C 0.74008478525143 -2.82881913629187 0.89506047288557 | 27> C -1.60211873241963 -2.20964545702322 0.92963208815355 | 28> C -2.68112819665169 -1.33795323355433 0.31833720309165 | 29> C 2.40671487709012 1.27887171925828 0.89492041488352 | 30> C 1.69387990175316 2.46463618835325 0.27489928689396 | 31> C -0.5603925601196 -2.92646133195777 -1.12682558056525 | 32> C -2.92658289679398 0.45685749384823 -1.23349195145313 | 33> H 4.03584347411933 0.30894066069084 -0.98270963632571 | 34> H 2.83960626145915 -0.8094419711333 -1.71792915865188 | 35> H 2.56008520551484 0.94112946060222 -1.78087403604053 | 36> H 0.56181641985399 2.58904326566818 -2.08077103660044 | 37> H -1.11430993078908 2.80084905238024 -1.53622136873841 | 38> H 0.10659264020885 4.04501051739458 -1.13858391503821 | 39> H -1.30726496222996 -2.41541826524386 -1.74771310956487 | 40> H 0.37929807064952 -2.9576193000254 -1.69420219026366 | 41> H -0.90007210109906 -3.96549540627033 -0.94126661688751 | 42> H -4.02819755786215 0.43609974159195 -1.11449809368932 | 43> H -2.63148695020284 1.47311105702935 -1.52312674585319 | 44> H -2.64642532022795 -0.22237853246246 -2.05030157957914 | 45> H -3.70062701880522 1.01323761254306 1.19833094363239 | 46> H -2.18880878377773 0.52678841528541 2.02439879726215 | 47> H -2.55021891115602 2.94741457916822 1.81391154739848 | 48> H -2.50973425385681 2.87970180491722 0.07675171169228 | 49> H -0.47842790632472 3.80378155833557 1.17571265777007 | 50> H -0.20118177852743 2.23928458561664 2.00206906536072 | 51> H 1.80986659048764 3.33501914925 0.94610744597171 | 52> H 2.19218424701509 2.73818544973334 -0.66536620812259 | 53> H 3.48114533311678 1.53137184798558 0.99140830924632 | 54> H 1.99974077511662 1.07687935147782 1.89311389201096 | 55> H 3.80446098954973 -1.15530784644667 0.83989455387757 | 56> H 2.40054030889421 -0.96426449921437 1.92155437406147 | 57> H 2.81424114795728 -3.23711836662534 0.8598518000074 | 58> H 2.24611769265795 -2.59939719850441 -0.66776967277365 | 59> H 0.61585458438354 -3.92959650570294 0.87244969238136 | 60> H 0.63064331918197 -2.49979544377154 1.93752270420759 | 61> H -2.00405019599076 -3.23742378514165 1.03087668729442 | 62> H -1.33688723884554 -1.8353657249259 1.92529321670891 | 63> H -3.55114517652754 -1.32456251045046 0.99955406213118 | 64> H -3.03467404090679 -1.79734681056222 -0.61478617078818 | 65> C 0.16627648081294 -0.06048294658624 -3.28561380419936 | 66> C 0.30730048985122 -0.01684778741901 -4.71716726133905 | 67> H 1.03084741662778 0.76576317564877 -4.99878519387916 | 68> H -0.66579102383844 0.209200885655 -5.18337103913823 | 69> H 0.66889949017315 -0.99036489856046 -5.08732011272444 | 70> * | 71> | 72> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.007169 -0.020241 0.141777 O 0.031882 -0.033151 1.868680 N 2.236908 0.044636 0.109238 N 0.260651 2.240238 -0.025207 N -2.260771 0.047690 0.002242 N -0.362871 -2.218475 0.133692 N 0.062239 -0.089687 -2.140736 C 2.956018 0.128367 -1.158125 C -2.596089 0.970465 1.106802 C -2.085508 2.401460 0.974420 C -0.594025 2.704254 1.088244 C -0.064859 2.956331 -1.256735 C 2.697368 -1.126355 0.876245 C 2.147166 -2.474756 0.424549 C 0.740085 -2.828819 0.895060 C -1.602119 -2.209645 0.929632 C -2.681128 -1.337953 0.318337 C 2.406715 1.278872 0.894920 C 1.693880 2.464636 0.274899 C -0.560393 -2.926461 -1.126826 C -2.926583 0.456857 -1.233492 H 4.035843 0.308941 -0.982710 H 2.839606 -0.809442 -1.717929 H 2.560085 0.941129 -1.780874 H 0.561816 2.589043 -2.080771 H -1.114310 2.800849 -1.536221 H 0.106593 4.045011 -1.138584 H -1.307265 -2.415418 -1.747713 H 0.379298 -2.957619 -1.694202 H -0.900072 -3.965495 -0.941267 H -4.028198 0.436100 -1.114498 H -2.631487 1.473111 -1.523127 H -2.646425 -0.222379 -2.050302 H -3.700627 1.013238 1.198331 H -2.188809 0.526788 2.024399 H -2.550219 2.947415 1.813912 H -2.509734 2.879702 0.076752 H -0.478428 3.803782 1.175713 H -0.201182 2.239285 2.002069 H 1.809867 3.335019 0.946107 H 2.192184 2.738185 -0.665366 H 3.481145 1.531372 0.991408 H 1.999741 1.076879 1.893114 H 3.804461 -1.155308 0.839895 H 2.400540 -0.964264 1.921554 H 2.814241 -3.237118 0.859852 H 2.246118 -2.599397 -0.667770 H 0.615855 -3.929597 0.872450 H 0.630643 -2.499795 1.937523 H -2.004050 -3.237424 1.030877 H -1.336887 -1.835366 1.925293 H -3.551145 -1.324563 0.999554 H -3.034674 -1.797347 -0.614786 C 0.166276 -0.060483 -3.285614 C 0.307300 -0.016848 -4.717167 H 1.030847 0.765763 -4.998785 H -0.665791 0.209201 -5.183371 H 0.668899 -0.990365 -5.087320 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.013548 -0.038251 0.267920 1 O 8.0000 0 15.999 0.060249 -0.062647 3.531293 2 N 7.0000 0 14.007 4.227144 0.084349 0.206430 3 N 7.0000 0 14.007 0.492559 4.233437 -0.047634 4 N 7.0000 0 14.007 -4.272239 0.090122 0.004237 5 N 7.0000 0 14.007 -0.685728 -4.192310 0.252642 6 N 7.0000 0 14.007 0.117615 -0.169484 -4.045405 7 C 6.0000 0 12.011 5.586064 0.242578 -2.188539 8 C 6.0000 0 12.011 -4.905897 1.833914 2.091552 9 C 6.0000 0 12.011 -3.941039 4.538101 1.841388 10 C 6.0000 0 12.011 -1.122545 5.110300 2.056483 11 C 6.0000 0 12.011 -0.122565 5.586657 -2.374886 12 C 6.0000 0 12.011 5.097287 -2.128502 1.655864 13 C 6.0000 0 12.011 4.057555 -4.676611 0.802282 14 C 6.0000 0 12.011 1.398558 -5.345693 1.691419 15 C 6.0000 0 12.011 -3.027566 -4.175625 1.756750 16 C 6.0000 0 12.011 -5.066598 -2.528365 0.601570 17 C 6.0000 0 12.011 4.548032 2.416717 1.691154 18 C 6.0000 0 12.011 3.200969 4.657487 0.519484 19 C 6.0000 0 12.011 -1.058988 -5.530210 -2.129392 20 C 6.0000 0 12.011 -5.530440 0.863336 -2.330962 21 H 1.0000 0 1.008 7.626639 0.583813 -1.857052 22 H 1.0000 0 1.008 5.366078 -1.529624 -3.246416 23 H 1.0000 0 1.008 4.837860 1.778477 -3.365364 24 H 1.0000 0 1.008 1.061679 4.892583 -3.932087 25 H 1.0000 0 1.008 -2.105741 5.292838 -2.903038 26 H 1.0000 0 1.008 0.201431 7.643962 -2.151612 27 H 1.0000 0 1.008 -2.470373 -4.564479 -3.302699 28 H 1.0000 0 1.008 0.716769 -5.589090 -3.201578 29 H 1.0000 0 1.008 -1.700890 -7.493700 -1.778736 30 H 1.0000 0 1.008 -7.612190 0.824109 -2.106096 31 H 1.0000 0 1.008 -4.972790 2.783776 -2.878292 32 H 1.0000 0 1.008 -5.001019 -0.420235 -3.874508 33 H 1.0000 0 1.008 -6.993172 1.914742 2.264517 34 H 1.0000 0 1.008 -4.136249 0.995486 3.825559 35 H 1.0000 0 1.008 -4.819215 5.569806 3.427796 36 H 1.0000 0 1.008 -4.742710 5.441848 0.145040 37 H 1.0000 0 1.008 -0.904098 7.188105 2.221775 38 H 1.0000 0 1.008 -0.380178 4.231635 3.783362 39 H 1.0000 0 1.008 3.420152 6.302273 1.787884 40 H 1.0000 0 1.008 4.142628 5.174421 -1.257360 41 H 1.0000 0 1.008 6.578411 2.893873 1.873490 42 H 1.0000 0 1.008 3.778962 2.035007 3.577467 43 H 1.0000 0 1.008 7.189389 -2.183215 1.587171 44 H 1.0000 0 1.008 4.536364 -1.822196 3.631212 45 H 1.0000 0 1.008 5.318145 -6.117267 1.624884 46 H 1.0000 0 1.008 4.244547 -4.912149 -1.261902 47 H 1.0000 0 1.008 1.163797 -7.425861 1.648691 48 H 1.0000 0 1.008 1.191743 -4.723929 3.661387 49 H 1.0000 0 1.008 -3.787106 -6.117844 1.948075 50 H 1.0000 0 1.008 -2.526351 -3.468339 3.638277 51 H 1.0000 0 1.008 -6.710692 -2.503060 1.888883 52 H 1.0000 0 1.008 -5.734703 -3.396493 -1.161777 53 C 6.0000 0 12.011 0.314217 -0.114296 -6.208910 54 C 6.0000 0 12.011 0.580714 -0.031838 -8.914154 55 H 1.0000 0 1.008 1.948019 1.447083 -9.446335 56 H 1.0000 0 1.008 -1.258163 0.395332 -9.795152 57 H 1.0000 0 1.008 1.264037 -1.871518 -9.613642 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.727128010630 0.00000000 0.00000000 N 1 2 0 2.230919886311 90.02861952 0.00000000 N 1 2 3 2.280768438772 94.53237424 278.12728354 N 1 2 3 2.273244217587 94.35134180 183.35111056 N 1 2 3 2.229176256490 89.92153234 101.21754345 N 1 2 3 2.284233460601 176.90832091 46.26231635 C 3 1 2 1.459568210930 120.44817128 182.40798816 C 5 1 2 1.477837296442 101.48724353 39.45146610 C 9 5 1 1.525110560204 116.42576878 63.66822348 C 4 1 2 1.478362256790 101.05116801 320.74444423 C 4 1 2 1.461303949833 121.50837816 198.02159375 C 3 1 2 1.473615200589 106.35596025 56.40136415 C 13 3 1 1.524774393390 115.83485547 54.23454980 C 6 1 2 1.472655260499 106.40931576 303.56513797 C 6 1 2 1.472865242407 97.57346596 57.81093417 C 5 1 2 1.482101247033 104.00053527 284.02895356 C 3 1 2 1.472911899745 97.57441726 302.23940338 C 4 1 2 1.481405745644 104.05313424 75.96899895 C 6 1 2 1.459165698957 120.26950362 177.36501861 C 5 1 2 1.462108588607 120.96776252 162.32605794 H 8 3 1 1.108783606606 110.59684374 171.21890275 H 8 3 1 1.098370333197 109.95933139 291.44915602 H 8 3 1 1.097798863546 110.93744460 50.53625196 H 12 4 1 1.098479445429 109.95468752 299.23762349 H 12 4 1 1.097102948897 110.99716231 58.54185082 H 12 4 1 1.108412106781 110.91747512 179.01413992 H 20 6 1 1.097490193459 110.78760551 310.37597881 H 20 6 1 1.098137294587 110.13697567 69.36759243 H 20 6 1 1.108785879755 110.58372773 189.63869226 H 21 5 1 1.108217164614 110.89601820 180.37307060 H 21 5 1 1.097151419130 111.09082626 300.79774168 H 21 5 1 1.098648176508 109.82946532 60.12392839 H 9 5 1 1.109149252284 108.16239508 185.05006927 H 9 5 1 1.097592857371 106.75317512 301.55021457 H 10 9 5 1.103978641351 104.89721974 172.61934679 H 10 9 5 1.102040279400 110.42685155 61.08056241 H 11 4 1 1.109041778735 108.07860029 174.64228916 H 11 4 1 1.097997794383 106.68294479 58.16508599 H 19 4 1 1.105232918165 110.11147184 223.18352523 H 19 4 1 1.098742745153 107.64528580 108.03514297 H 18 3 1 1.107911112682 110.44046245 181.37851791 H 18 3 1 1.096731076472 106.76113582 63.22898766 H 13 3 1 1.108067713930 108.41413479 177.25449456 H 13 3 1 1.098658826438 107.07128279 293.26388591 H 14 13 3 1.102576173423 106.03275775 162.19852791 H 14 13 3 1.103851485038 111.14012618 48.66154783 H 15 6 1 1.107996032127 108.49527808 182.62781105 H 15 6 1 1.098618008440 106.96840548 66.57986577 H 16 6 1 1.108209214009 110.42426756 178.06603000 H 16 6 1 1.096254599059 106.81566737 296.15435154 H 17 5 1 1.105063466855 110.08661247 136.85583002 H 17 5 1 1.098524625790 107.52321145 251.87221817 C 7 1 2 1.149965743897 175.02635496 275.44574275 C 54 7 1 1.439144571921 179.48258236 6.92549035 H 55 54 7 1.102410420256 109.87374270 344.96091654 H 55 54 7 1.102429616369 109.89995976 225.01297527 H 55 54 7 1.102498315694 109.83639332 104.87570548 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.263798938315 0.00000000 0.00000000 N 1 2 0 4.215827611846 90.02861952 0.00000000 N 1 2 3 4.310027724171 94.53237424 278.12728354 N 1 2 3 4.295809006760 94.35134180 183.35111056 N 1 2 3 4.212532629007 89.92153234 101.21754345 N 1 2 3 4.316575666476 176.90832091 46.26231635 C 3 1 2 2.758184192435 120.44817128 182.40798816 C 5 1 2 2.792707760771 101.48724353 39.45146610 C 9 5 1 2.882041282737 116.42576878 63.66822348 C 4 1 2 2.793699792060 101.05116801 320.74444423 C 4 1 2 2.761464263602 121.50837816 198.02159375 C 3 1 2 2.784729155897 106.35596025 56.40136415 C 13 3 1 2.881406019523 115.83485547 54.23454980 C 6 1 2 2.782915132021 106.40931576 303.56513797 C 6 1 2 2.783311940322 97.57346596 57.81093417 C 5 1 2 2.800765459636 104.00053527 284.02895356 C 3 1 2 2.783400109912 97.57441726 302.23940338 C 4 1 2 2.799451152484 104.05313424 75.96899895 C 6 1 2 2.757423555041 120.26950362 177.36501861 C 5 1 2 2.762984810521 120.96776252 162.32605794 H 8 3 1 2.095297358266 110.59684374 171.21890275 H 8 3 1 2.075619123367 109.95933139 291.44915602 H 8 3 1 2.074539202233 110.93744460 50.53625196 H 12 4 1 2.075825315603 109.95468752 299.23762349 H 12 4 1 2.073224114132 110.99716231 58.54185082 H 12 4 1 2.094595325339 110.91747512 179.01413992 H 20 6 1 2.073955900301 110.78760551 310.37597881 H 20 6 1 2.075178744214 110.13697567 69.36759243 H 20 6 1 2.095301653896 110.58372773 189.63869226 H 21 5 1 2.094226938031 110.89601820 180.37307060 H 21 5 1 2.073315709600 111.09082626 300.79774168 H 21 5 1 2.076144171133 109.82946532 60.12392839 H 9 5 1 2.095988328460 108.16239508 185.05006927 H 9 5 1 2.074149906980 106.75317512 301.55021457 H 10 9 5 2.086217289852 104.89721974 172.61934679 H 10 9 5 2.082554316617 110.42685155 61.08056241 H 11 4 1 2.095785232887 108.07860029 174.64228916 H 11 4 1 2.074915127034 106.68294479 58.16508599 H 19 4 1 2.088587529526 110.11147184 223.18352523 H 19 4 1 2.076322879973 107.64528580 108.03514297 H 18 3 1 2.093648583696 110.44046245 181.37851791 H 18 3 1 2.072521377092 106.76113582 63.22898766 H 13 3 1 2.093944517169 108.41413479 177.25449456 H 13 3 1 2.076164296583 107.07128279 293.26388591 H 14 13 3 2.083567009557 106.03275775 162.19852791 H 14 13 3 2.085976999244 111.14012618 48.66154783 H 15 6 1 2.093809058192 108.49527808 182.62781105 H 15 6 1 2.076087161745 106.96840548 66.57986577 H 16 6 1 2.094211913564 110.42426756 178.06603000 H 16 6 1 2.071620965274 106.81566737 296.15435154 H 17 5 1 2.088267312957 110.08661247 136.85583002 H 17 5 1 2.075910694111 107.52321145 251.87221817 C 7 1 2 2.173120319356 175.02635496 275.44574275 C 54 7 1 2.719589108050 179.48258236 6.92549035 H 55 54 7 2.083253781466 109.87374270 344.96091654 H 55 54 7 2.083290056861 109.89995976 225.01297527 H 55 54 7 2.083419879771 109.83639332 104.87570548 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 Atom 53C basis set group => 4 Atom 54C basis set group => 4 Atom 55H basis set group => 5 Atom 56H basis set group => 5 Atom 57H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 Atom 53C basis set group => 4 Atom 54C basis set group => 4 Atom 55H basis set group => 5 Atom 56H basis set group => 5 Atom 57H basis set group => 5 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 491 # of primitive gaussian functions ... 911 # of contracted shells ... 250 # of contracted basis functions ... 544 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 843 # of primitive gaussian functions ... 2207 # of contracted shells ... 528 # of contracted aux-basis functions ... 1552 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.85 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 27200 of 31375 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.032 sec) Shell pair data done in ( 0.042 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.059 sec ( 0.018 min) One electron matrix time ... 0.362 sec ( 0.006 min) = 34.2% Schwartz matrix evaluation time ... 0.400 sec ( 0.007 min) = 37.8% Two index repulsion integral time ... 0.092 sec ( 0.002 min) = 8.7% Cholesky decomposition of V ... 0.131 sec ( 0.002 min) = 12.3% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 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 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1552 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 005_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 199 Basis Dimension Dim .... 544 Nuclear Repulsion ENuc .... 3007.1158942303 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # 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 .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.009e-04 Time for diagonalization ... 0.057 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.047 sec Total time needed ... 0.105 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) ... 67424 ( 0.0 sec) # of grid points (after weights+screening) ... 57879 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 57879 Total number of batches ... 935 Average number of points per batch ... 61 Average number of grid points per atom ... 998 Average number of shells per batch ... 190.32 (76.13%) Average number of basis functions per batch ... 427.18 (78.53%) Average number of large shells per batch ... 137.82 (72.41%) Average number of large basis fcns per batch ... 301.38 (70.55%) Maximum spatial batch extension ... 4.39, 3.83, 18.14 au Average spatial batch extension ... 0.11, 0.10, 0.12 au Time for grid setup = 0.310 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 200.016278596 EX = -164.543420797 EC = -7.020158202 EX+EC = -171.563578999 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24956 ( 0.0 sec) # of grid points (after weights+screening) ... 21614 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 21614 Total number of batches ... 369 Average number of points per batch ... 58 Average number of grid points per atom ... 373 Average number of shells per batch ... 196.24 (78.50%) Average number of basis functions per batch ... 444.16 (81.65%) Average number of large shells per batch ... 144.64 (73.71%) Average number of large basis fcns per batch ... 322.32 (72.57%) Maximum spatial batch extension ... 4.31, 4.34, 15.31 au Average spatial batch extension ... 0.14, 0.14, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 32046 ( 0.0 sec) # of grid points (after weights+screening) ... 27678 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 27678 Total number of batches ... 460 Average number of points per batch ... 60 Average number of grid points per atom ... 477 Average number of shells per batch ... 194.83 (77.93%) Average number of basis functions per batch ... 440.17 (80.91%) Average number of large shells per batch ... 141.60 (72.68%) Average number of large basis fcns per batch ... 312.20 (70.93%) Maximum spatial batch extension ... 3.56, 4.03, 16.03 au Average spatial batch extension ... 0.13, 0.12, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 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) ... 58248 ( 0.0 sec) # of grid points (after weights+screening) ... 50147 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 50147 Total number of batches ... 815 Average number of points per batch ... 61 Average number of grid points per atom ... 865 Average number of shells per batch ... 191.23 (76.49%) Average number of basis functions per batch ... 429.54 (78.96%) Average number of large shells per batch ... 138.79 (72.58%) Average number of large basis fcns per batch ... 303.90 (70.75%) Maximum spatial batch extension ... 4.25, 4.43, 15.52 au Average spatial batch extension ... 0.11, 0.11, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.387 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1786 GEPOL Volume ... 2855.4359 GEPOL Surface-area ... 1178.6207 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.5s -------------- 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 -2240.0737866067 0.000000000000 0.05059874 0.00037545 0.2040488 0.114945847 1 -2240.4119384408 -0.338151834109 0.03485344 0.00039973 0.1477724 0.081793404 2 -2240.6205047518 -0.208566310988 0.04396614 0.00051951 0.0894115 0.046118854 3 -2240.6963944340 -0.075889682219 0.05701397 0.00053408 0.0602336 0.023203372 4 -2240.7094160857 -0.013021651690 0.02852966 0.00026143 0.0309780 0.013058547 5 -2240.7265675739 -0.017151488209 0.03018143 0.00022381 0.0171516 0.007948002 6 -2240.7306852787 -0.004117704709 0.01866953 0.00018275 0.0162218 0.007889215 7 -2240.7387737465 -0.008088467876 0.01455830 0.00008895 0.0156726 0.004019557 8 -2240.7398903688 -0.001116622321 0.01339852 0.00007573 0.0044017 0.002923744 9 -2240.7404425925 -0.000552223644 0.00478526 0.00003152 0.0027763 0.001740888 10 -2240.7406244967 -0.000181904169 0.00126993 0.00001988 0.0013185 0.000981141 11 -2240.7406698511 -0.000045354398 0.00067497 0.00000832 0.0012231 0.000636707 12 -2240.7406938742 -0.000024023169 0.00068312 0.00000530 0.0009209 0.000227798 13 -2240.7406935809 0.000000293349 0.00037670 0.00000367 0.0004939 0.000271780 *** 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 14 -2240.74069931 -0.0000057295 0.000323 0.000323 0.000467 0.000002 *** Restarting incremental Fock matrix formation *** 15 -2240.74071061 -0.0000112957 0.000206 0.000956 0.000720 0.000005 16 -2240.74070770 0.0000029047 0.000580 0.000813 0.000403 0.000003 17 -2240.74071101 -0.0000033076 0.000336 0.001426 0.000826 0.000005 18 -2240.74070412 0.0000068917 0.001078 0.001167 0.000732 0.000004 19 -2240.74071153 -0.0000074141 0.000058 0.000172 0.000120 0.000001 20 -2240.74071133 0.0000002016 0.000159 0.000137 0.000094 0.000001 21 -2240.74071164 -0.0000003078 0.000014 0.000037 0.000029 0.000000 22 -2240.74071160 0.0000000386 0.000018 0.000026 0.000018 0.000000 23 -2240.74071160 -0.0000000011 0.000004 0.000021 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 24 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) ... 265094 ( 0.0 sec) # of grid points (after weights+screening) ... 221552 ( 0.4 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 1.0 sec Total number of grid points ... 221552 Total number of batches ... 3490 Average number of points per batch ... 63 Average number of grid points per atom ... 3820 Average number of shells per batch ... 184.86 (73.95%) Average number of basis functions per batch ... 410.82 (75.52%) Average number of large shells per batch ... 130.93 (70.82%) Average number of large basis fcns per batch ... 283.09 (68.91%) Maximum spatial batch extension ... 5.46, 4.97, 16.86 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Final grid set up in 1.5 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.002045084 Integrated number of electrons ... 198.999644289 Previous integrated no of electrons ... 199.015725163 Old exchange energy = -22.129640020 Eh New exchange energy = -22.128920756 Eh Exchange energy change after final integration = 0.000719264 Eh Total energy after final integration = -2240.737947189 Eh Final COS-X integration done in = 11.858 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2240.73794719 Eh -60973.57938 eV Components: Nuclear Repulsion : 3007.11589423 Eh 81827.78353 eV Electronic Energy : -5247.85384142 Eh -142801.36291 eV One Electron Energy: -9039.89517590 Eh -245988.05353 eV Two Electron Energy: 3792.04133448 Eh 103186.69062 eV CPCM Dielectric : -0.07769904 Eh -2.11430 eV Virial components: Potential Energy : -4472.70831518 Eh -121708.58080 eV Kinetic Energy : 2231.97036799 Eh 60735.00142 eV Virial Ratio : 2.00392818 DFT components: N(Alpha) : 101.999821734755 electrons N(Beta) : 96.999822554205 electrons N(Total) : 198.999644288961 electrons E(X) : -166.013520976867 Eh E(C) : -8.172317432300 Eh E(XC) : -174.185838409167 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03578866 Charge-correction : 0.00225805 Eh 0.06144 eV Free-energy (cav+disp) : 0.00566273 Eh 0.15409 eV Corrected G(solv) : -2240.73002641 Eh -60973.36384 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.3282e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.4409e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6875e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9553e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9385e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (005_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (005_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (005_Freq_O-.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 : 8.767250 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.017250 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.399271 -6949.7675 1 1.0000 -29.891412 -813.3867 2 1.0000 -25.795117 -701.9208 3 1.0000 -25.794352 -701.9000 4 1.0000 -25.783246 -701.5978 5 1.0000 -18.865046 -513.3440 6 1.0000 -14.195256 -386.2726 7 1.0000 -14.195080 -386.2678 8 1.0000 -14.194909 -386.2631 9 1.0000 -14.194519 -386.2525 10 1.0000 -14.182864 -385.9353 11 1.0000 -10.118372 -275.3349 12 1.0000 -10.082833 -274.3678 13 1.0000 -10.074878 -274.1514 14 1.0000 -10.074393 -274.1382 15 1.0000 -10.069961 -274.0176 16 1.0000 -10.069701 -274.0105 17 1.0000 -10.068803 -273.9860 18 1.0000 -10.068524 -273.9785 19 1.0000 -10.068313 -273.9727 20 1.0000 -10.067964 -273.9632 21 1.0000 -10.064525 -273.8696 22 1.0000 -10.063999 -273.8553 23 1.0000 -10.063951 -273.8540 24 1.0000 -10.063180 -273.8331 25 1.0000 -10.045728 -273.3581 26 1.0000 -10.044793 -273.3327 27 1.0000 -3.487173 -94.8908 28 1.0000 -2.287560 -62.2477 29 1.0000 -2.285918 -62.2030 30 1.0000 -2.265521 -61.6480 31 1.0000 -0.931186 -25.3389 32 1.0000 -0.924815 -25.1655 33 1.0000 -0.912779 -24.8380 34 1.0000 -0.910891 -24.7866 35 1.0000 -0.906763 -24.6743 36 1.0000 -0.819336 -22.2953 37 1.0000 -0.765230 -20.8230 38 1.0000 -0.749632 -20.3985 39 1.0000 -0.747933 -20.3523 40 1.0000 -0.730127 -19.8678 41 1.0000 -0.714427 -19.4406 42 1.0000 -0.683162 -18.5898 43 1.0000 -0.677799 -18.4439 44 1.0000 -0.667024 -18.1507 45 1.0000 -0.642942 -17.4953 46 1.0000 -0.638100 -17.3636 47 1.0000 -0.593079 -16.1385 48 1.0000 -0.582555 -15.8521 49 1.0000 -0.555098 -15.1050 50 1.0000 -0.553316 -15.0565 51 1.0000 -0.539173 -14.6717 52 1.0000 -0.502828 -13.6827 53 1.0000 -0.498868 -13.5749 54 1.0000 -0.492100 -13.3907 55 1.0000 -0.485937 -13.2230 56 1.0000 -0.482175 -13.1206 57 1.0000 -0.477123 -12.9832 58 1.0000 -0.474618 -12.9150 59 1.0000 -0.466668 -12.6987 60 1.0000 -0.453677 -12.3452 61 1.0000 -0.453039 -12.3278 62 1.0000 -0.445787 -12.1305 63 1.0000 -0.445319 -12.1177 64 1.0000 -0.442512 -12.0414 65 1.0000 -0.435243 -11.8436 66 1.0000 -0.424196 -11.5430 67 1.0000 -0.421332 -11.4650 68 1.0000 -0.408335 -11.1114 69 1.0000 -0.405953 -11.0465 70 1.0000 -0.401186 -10.9168 71 1.0000 -0.397211 -10.8087 72 1.0000 -0.386300 -10.5117 73 1.0000 -0.382087 -10.3971 74 1.0000 -0.373098 -10.1525 75 1.0000 -0.370749 -10.0886 76 1.0000 -0.365562 -9.9474 77 1.0000 -0.363717 -9.8972 78 1.0000 -0.359732 -9.7888 79 1.0000 -0.355632 -9.6772 80 1.0000 -0.351198 -9.5566 81 1.0000 -0.347936 -9.4678 82 1.0000 -0.347866 -9.4659 83 1.0000 -0.345350 -9.3974 84 1.0000 -0.341218 -9.2850 85 1.0000 -0.340601 -9.2682 86 1.0000 -0.335188 -9.1209 87 1.0000 -0.334806 -9.1105 88 1.0000 -0.333411 -9.0726 89 1.0000 -0.331101 -9.0097 90 1.0000 -0.328435 -8.9372 91 1.0000 -0.321947 -8.7606 92 1.0000 -0.319981 -8.7071 93 1.0000 -0.315201 -8.5771 94 1.0000 -0.312547 -8.5048 95 1.0000 -0.288417 -7.8482 96 1.0000 -0.265132 -7.2146 97 1.0000 -0.257732 -7.0132 98 1.0000 -0.208749 -5.6804 99 1.0000 -0.208066 -5.6618 100 1.0000 -0.200994 -5.4693 101 1.0000 -0.167495 -4.5578 102 0.0000 -0.010095 -0.2747 103 0.0000 -0.009758 -0.2655 104 0.0000 0.021606 0.5879 105 0.0000 0.046479 1.2648 106 0.0000 0.047761 1.2996 107 0.0000 0.049998 1.3605 108 0.0000 0.064811 1.7636 109 0.0000 0.068255 1.8573 110 0.0000 0.072773 1.9802 111 0.0000 0.076893 2.0924 112 0.0000 0.079277 2.1572 113 0.0000 0.084522 2.3000 114 0.0000 0.090754 2.4696 115 0.0000 0.093998 2.5578 116 0.0000 0.098552 2.6817 117 0.0000 0.101004 2.7485 118 0.0000 0.101668 2.7665 119 0.0000 0.106027 2.8851 120 0.0000 0.115140 3.1331 121 0.0000 0.116171 3.1612 122 0.0000 0.119567 3.2536 123 0.0000 0.121621 3.3095 124 0.0000 0.126970 3.4550 125 0.0000 0.130288 3.5453 126 0.0000 0.131431 3.5764 127 0.0000 0.133241 3.6257 128 0.0000 0.137395 3.7387 129 0.0000 0.141512 3.8507 130 0.0000 0.143228 3.8974 131 0.0000 0.145738 3.9657 132 0.0000 0.147726 4.0198 133 0.0000 0.149026 4.0552 134 0.0000 0.153838 4.1861 135 0.0000 0.158875 4.3232 136 0.0000 0.162199 4.4137 137 0.0000 0.163914 4.4603 138 0.0000 0.164340 4.4719 139 0.0000 0.173988 4.7345 140 0.0000 0.182209 4.9582 141 0.0000 0.185933 5.0595 142 0.0000 0.190154 5.1744 143 0.0000 0.198495 5.4013 144 0.0000 0.199290 5.4229 145 0.0000 0.201650 5.4872 146 0.0000 0.205711 5.5977 147 0.0000 0.208810 5.6820 148 0.0000 0.211257 5.7486 149 0.0000 0.217872 5.9286 150 0.0000 0.219717 5.9788 151 0.0000 0.227619 6.1938 152 0.0000 0.229907 6.2561 153 0.0000 0.239976 6.5301 154 0.0000 0.242803 6.6070 155 0.0000 0.253146 6.8885 156 0.0000 0.263554 7.1717 157 0.0000 0.265063 7.2127 158 0.0000 0.270145 7.3510 159 0.0000 0.281231 7.6527 160 0.0000 0.287727 7.8295 161 0.0000 0.295063 8.0291 162 0.0000 0.307181 8.3588 163 0.0000 0.309413 8.4196 164 0.0000 0.323855 8.8126 165 0.0000 0.339196 9.2300 166 0.0000 0.349920 9.5218 167 0.0000 0.378104 10.2887 168 0.0000 0.385273 10.4838 169 0.0000 0.401432 10.9235 170 0.0000 0.403140 10.9700 171 0.0000 0.411269 11.1912 172 0.0000 0.411932 11.2092 173 0.0000 0.422620 11.5001 174 0.0000 0.426330 11.6010 175 0.0000 0.430143 11.7048 176 0.0000 0.433995 11.8096 177 0.0000 0.437897 11.9158 178 0.0000 0.456102 12.4112 179 0.0000 0.461328 12.5534 180 0.0000 0.465689 12.6720 181 0.0000 0.467249 12.7145 182 0.0000 0.478078 13.0092 183 0.0000 0.481815 13.1109 184 0.0000 0.488048 13.2805 185 0.0000 0.492334 13.3971 186 0.0000 0.494243 13.4490 187 0.0000 0.500926 13.6309 188 0.0000 0.508715 13.8428 189 0.0000 0.514513 14.0006 190 0.0000 0.525309 14.2944 191 0.0000 0.532145 14.4804 192 0.0000 0.535590 14.5741 193 0.0000 0.547469 14.8974 194 0.0000 0.558663 15.2020 195 0.0000 0.562500 15.3064 196 0.0000 0.569340 15.4925 197 0.0000 0.575471 15.6594 198 0.0000 0.577612 15.7176 199 0.0000 0.585267 15.9259 200 0.0000 0.589686 16.0462 201 0.0000 0.594824 16.1860 202 0.0000 0.597461 16.2577 203 0.0000 0.602656 16.3991 204 0.0000 0.605906 16.4875 205 0.0000 0.607224 16.5234 206 0.0000 0.616676 16.7806 207 0.0000 0.618473 16.8295 208 0.0000 0.620719 16.8906 209 0.0000 0.623195 16.9580 210 0.0000 0.627114 17.0646 211 0.0000 0.630996 17.1703 212 0.0000 0.634902 17.2766 213 0.0000 0.642097 17.4724 214 0.0000 0.648192 17.6382 215 0.0000 0.650681 17.7059 216 0.0000 0.653998 17.7962 217 0.0000 0.656913 17.8755 218 0.0000 0.657652 17.8956 219 0.0000 0.659660 17.9503 220 0.0000 0.661392 17.9974 221 0.0000 0.665623 18.1125 222 0.0000 0.670102 18.2344 223 0.0000 0.671220 18.2648 224 0.0000 0.674003 18.3406 225 0.0000 0.676347 18.4043 226 0.0000 0.678090 18.4518 227 0.0000 0.679996 18.5036 228 0.0000 0.681321 18.5397 229 0.0000 0.684517 18.6267 230 0.0000 0.688973 18.7479 231 0.0000 0.695377 18.9222 232 0.0000 0.697891 18.9906 233 0.0000 0.703328 19.1385 234 0.0000 0.704561 19.1721 235 0.0000 0.707245 19.2451 236 0.0000 0.712502 19.3882 237 0.0000 0.721671 19.6377 238 0.0000 0.724747 19.7214 239 0.0000 0.727789 19.8041 240 0.0000 0.730558 19.8795 241 0.0000 0.734009 19.9734 242 0.0000 0.742386 20.2013 243 0.0000 0.753383 20.5006 244 0.0000 0.757421 20.6105 245 0.0000 0.761102 20.7106 246 0.0000 0.765693 20.8356 247 0.0000 0.772679 21.0257 248 0.0000 0.774267 21.0689 249 0.0000 0.784103 21.3365 250 0.0000 0.787769 21.4363 251 0.0000 0.798129 21.7182 252 0.0000 0.800407 21.7802 253 0.0000 0.811406 22.0795 254 0.0000 0.814443 22.1621 255 0.0000 0.826065 22.4784 256 0.0000 0.830911 22.6102 257 0.0000 0.834445 22.7064 258 0.0000 0.840278 22.8651 259 0.0000 0.851009 23.1571 260 0.0000 0.856806 23.3149 261 0.0000 0.866836 23.5878 262 0.0000 0.880982 23.9727 263 0.0000 0.881788 23.9947 264 0.0000 0.891981 24.2720 265 0.0000 0.927150 25.2290 266 0.0000 0.929747 25.2997 267 0.0000 0.932754 25.3815 268 0.0000 0.939440 25.5635 269 0.0000 0.957834 26.0640 270 0.0000 0.977861 26.6090 271 0.0000 0.988257 26.8918 272 0.0000 0.992335 27.0028 273 0.0000 1.000959 27.2375 274 0.0000 1.005456 27.3599 275 0.0000 1.018449 27.7134 276 0.0000 1.026603 27.9353 277 0.0000 1.027347 27.9555 278 0.0000 1.044016 28.4091 279 0.0000 1.051635 28.6164 280 0.0000 1.056328 28.7442 281 0.0000 1.066141 29.0112 282 0.0000 1.081753 29.4360 283 0.0000 1.089794 29.6548 284 0.0000 1.101656 29.9776 285 0.0000 1.122550 30.5461 286 0.0000 1.130952 30.7748 287 0.0000 1.150199 31.2985 288 0.0000 1.161953 31.6184 289 0.0000 1.169638 31.8275 290 0.0000 1.174924 31.9713 291 0.0000 1.179112 32.0853 292 0.0000 1.206528 32.8313 293 0.0000 1.212280 32.9878 294 0.0000 1.217733 33.1362 295 0.0000 1.242868 33.8202 296 0.0000 1.262577 34.3565 297 0.0000 1.278122 34.7795 298 0.0000 1.288493 35.0617 299 0.0000 1.291680 35.1484 300 0.0000 1.304752 35.5041 301 0.0000 1.320739 35.9391 302 0.0000 1.327395 36.1203 303 0.0000 1.345893 36.6236 304 0.0000 1.353033 36.8179 305 0.0000 1.371085 37.3091 306 0.0000 1.390324 37.8326 307 0.0000 1.429208 38.8907 308 0.0000 1.443609 39.2826 309 0.0000 1.449714 39.4487 310 0.0000 1.466014 39.8923 311 0.0000 1.482984 40.3541 312 0.0000 1.502369 40.8815 313 0.0000 1.525850 41.5205 314 0.0000 1.537601 41.8403 315 0.0000 1.552214 42.2379 316 0.0000 1.560684 42.4684 317 0.0000 1.589124 43.2423 318 0.0000 1.600398 43.5491 319 0.0000 1.602114 43.5957 320 0.0000 1.616166 43.9781 321 0.0000 1.625709 44.2378 322 0.0000 1.640271 44.6341 323 0.0000 1.652081 44.9554 324 0.0000 1.663160 45.2569 325 0.0000 1.675382 45.5895 326 0.0000 1.678515 45.6747 327 0.0000 1.689295 45.9681 328 0.0000 1.694469 46.1089 329 0.0000 1.705606 46.4119 330 0.0000 1.730401 47.0866 331 0.0000 1.738298 47.3015 332 0.0000 1.745063 47.4856 333 0.0000 1.756591 47.7993 334 0.0000 1.773510 48.2597 335 0.0000 1.777103 48.3574 336 0.0000 1.785934 48.5977 337 0.0000 1.791212 48.7414 338 0.0000 1.819943 49.5232 339 0.0000 1.828880 49.7663 340 0.0000 1.846846 50.2552 341 0.0000 1.855514 50.4911 342 0.0000 1.863774 50.7159 343 0.0000 1.867956 50.8297 344 0.0000 1.881843 51.2076 345 0.0000 1.890042 51.4307 346 0.0000 1.894783 51.5597 347 0.0000 1.906833 51.8876 348 0.0000 1.936818 52.7035 349 0.0000 1.943219 52.8777 350 0.0000 1.957856 53.2760 351 0.0000 1.961958 53.3876 352 0.0000 1.967819 53.5471 353 0.0000 1.985025 54.0153 354 0.0000 1.996011 54.3142 355 0.0000 1.998356 54.3780 356 0.0000 2.010081 54.6971 357 0.0000 2.018703 54.9317 358 0.0000 2.028400 55.1956 359 0.0000 2.031270 55.2737 360 0.0000 2.044254 55.6270 361 0.0000 2.053071 55.8669 362 0.0000 2.065050 56.1929 363 0.0000 2.070574 56.3432 364 0.0000 2.077671 56.5363 365 0.0000 2.084154 56.7127 366 0.0000 2.091180 56.9039 367 0.0000 2.099086 57.1190 368 0.0000 2.117428 57.6182 369 0.0000 2.119745 57.6812 370 0.0000 2.128679 57.9243 371 0.0000 2.134297 58.0772 372 0.0000 2.142154 58.2910 373 0.0000 2.163046 58.8595 374 0.0000 2.165494 58.9261 375 0.0000 2.165792 58.9342 376 0.0000 2.173705 59.1495 377 0.0000 2.177891 59.2634 378 0.0000 2.185731 59.4768 379 0.0000 2.196417 59.7676 380 0.0000 2.205469 60.0139 381 0.0000 2.212231 60.1979 382 0.0000 2.222136 60.4674 383 0.0000 2.239509 60.9401 384 0.0000 2.247488 61.1573 385 0.0000 2.248953 61.1971 386 0.0000 2.272404 61.8353 387 0.0000 2.275085 61.9082 388 0.0000 2.288404 62.2706 389 0.0000 2.302201 62.6461 390 0.0000 2.308430 62.8156 391 0.0000 2.315076 62.9964 392 0.0000 2.319373 63.1133 393 0.0000 2.344994 63.8105 394 0.0000 2.349938 63.9451 395 0.0000 2.351780 63.9952 396 0.0000 2.357158 64.1415 397 0.0000 2.359708 64.2109 398 0.0000 2.382772 64.8385 399 0.0000 2.395510 65.1851 400 0.0000 2.399439 65.2921 401 0.0000 2.433059 66.2069 402 0.0000 2.444146 66.5086 403 0.0000 2.456283 66.8388 404 0.0000 2.458340 66.8948 405 0.0000 2.474451 67.3332 406 0.0000 2.488698 67.7209 407 0.0000 2.503251 68.1169 408 0.0000 2.532970 68.9256 409 0.0000 2.543942 69.2242 410 0.0000 2.552735 69.4634 411 0.0000 2.563340 69.7520 412 0.0000 2.584204 70.3198 413 0.0000 2.609429 71.0062 414 0.0000 2.619343 71.2760 415 0.0000 2.631055 71.5946 416 0.0000 2.632230 71.6266 417 0.0000 2.663996 72.4910 418 0.0000 2.666252 72.5524 419 0.0000 2.675014 72.7908 420 0.0000 2.680525 72.9408 421 0.0000 2.720756 74.0355 422 0.0000 2.735666 74.4413 423 0.0000 2.747798 74.7714 424 0.0000 2.803506 76.2873 425 0.0000 2.843676 77.3804 426 0.0000 2.872173 78.1558 427 0.0000 2.889069 78.6156 428 0.0000 2.897760 78.8520 429 0.0000 2.930731 79.7492 430 0.0000 2.944890 80.1345 431 0.0000 2.964906 80.6792 432 0.0000 2.998361 81.5896 433 0.0000 3.014559 82.0303 434 0.0000 3.025208 82.3201 435 0.0000 3.051375 83.0321 436 0.0000 3.082602 83.8819 437 0.0000 3.084345 83.9293 438 0.0000 3.089796 84.0776 439 0.0000 3.132853 85.2493 440 0.0000 3.162465 86.0550 441 0.0000 3.199020 87.0498 442 0.0000 3.443726 93.7086 443 0.0000 3.589664 97.6797 444 0.0000 3.613051 98.3161 445 0.0000 3.643785 99.1524 446 0.0000 3.657403 99.5230 447 0.0000 3.782914 102.9383 448 0.0000 3.835181 104.3606 449 0.0000 3.840614 104.5084 450 0.0000 3.845348 104.6372 451 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5.096705 138.6884 504 0.0000 5.103444 138.8718 505 0.0000 5.113800 139.1536 506 0.0000 5.146163 140.0342 507 0.0000 5.155081 140.2769 508 0.0000 5.196622 141.4073 509 0.0000 5.213268 141.8602 510 0.0000 5.215974 141.9339 511 0.0000 5.233568 142.4126 512 0.0000 5.325835 144.9233 513 0.0000 5.337329 145.2361 514 0.0000 5.369947 146.1237 515 0.0000 5.513311 150.0248 516 0.0000 5.631391 153.2379 517 0.0000 6.391597 173.9242 518 0.0000 6.494984 176.7375 519 0.0000 6.537844 177.9038 520 0.0000 6.638765 180.6500 521 0.0000 6.962734 189.4656 522 0.0000 8.501602 231.3404 523 0.0000 8.502630 231.3683 524 0.0000 8.504387 231.4161 525 0.0000 8.507687 231.5059 526 0.0000 8.527989 232.0584 527 0.0000 8.528529 232.0731 528 0.0000 8.561561 232.9719 529 0.0000 8.569526 233.1887 530 0.0000 8.714105 237.1228 531 0.0000 9.230198 251.1665 532 0.0000 9.258622 251.9399 533 0.0000 9.299734 253.0586 534 0.0000 9.327900 253.8251 535 0.0000 9.424262 256.4472 536 0.0000 9.426178 256.4994 537 0.0000 9.761192 265.6155 538 0.0000 31.983627 870.3187 539 0.0000 32.118646 873.9928 540 0.0000 32.149574 874.8344 541 0.0000 32.222417 876.8165 542 0.0000 32.244724 877.4236 543 0.0000 43.935285 1195.5399 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.913872 3.866830 1 O : -0.663344 0.826693 2 N : -0.930260 0.058190 3 N : -0.810556 0.053610 4 N : -0.817266 0.054304 5 N : -0.957454 0.058453 6 N : -0.546316 0.004495 7 C : -0.043368 -0.000131 8 C : 0.129324 0.002429 9 C : -0.231935 0.002312 10 C : 0.121433 0.002276 11 C : -0.078349 -0.000666 12 C : 0.121697 0.000668 13 C : -0.189029 0.004030 14 C : 0.131790 0.000659 15 C : 0.154681 0.005434 16 C : 0.071431 0.002751 17 C : 0.138844 0.005476 18 C : 0.075486 0.002705 19 C : -0.021135 0.000082 20 C : -0.067037 -0.000461 21 H : 0.118123 0.005491 22 H : 0.143105 0.000420 23 H : 0.147972 0.000642 24 H : 0.144920 0.000475 25 H : 0.143786 0.000471 26 H : 0.121381 0.005347 27 H : 0.147170 0.000670 28 H : 0.139843 0.000368 29 H : 0.113296 0.005423 30 H : 0.120677 0.005272 31 H : 0.136788 0.000451 32 H : 0.148883 0.000494 33 H : 0.084774 0.001554 34 H : 0.137241 0.001035 35 H : 0.123758 -0.000237 36 H : 0.124338 0.000234 37 H : 0.084457 0.001403 38 H : 0.138269 0.001057 39 H : 0.110212 0.002012 40 H : 0.115157 0.000328 41 H : 0.087873 0.000775 42 H : 0.132305 0.001451 43 H : 0.092723 0.003466 44 H : 0.115031 0.000294 45 H : 0.120388 -0.000371 46 H : 0.127092 0.000105 47 H : 0.089790 0.003545 48 H : 0.115280 0.000305 49 H : 0.086185 0.000793 50 H : 0.130504 0.001421 51 H : 0.111454 0.002004 52 H : 0.113252 0.000336 53 C : 0.241731 0.002152 54 C : -0.204940 0.000408 55 H : 0.198067 0.000143 56 H : 0.198371 0.000066 57 H : 0.198235 0.000061 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.538172 s : 6.538172 pz : 4.123850 p : 12.299995 px : 4.087447 py : 4.088698 dz2 : 1.366825 d : 6.238779 dxz : 1.324877 dyz : 1.333877 dx2y2 : 1.213288 dxy : 0.999912 f0 : 0.002948 f : 0.009120 f+1 : 0.002130 f-1 : 0.002114 f+2 : 0.000196 f-2 : 0.000052 f+3 : 0.000928 f-3 : 0.000752 g0 : 0.000023 g : 0.000062 g+1 : 0.000013 g-1 : 0.000013 g+2 : 0.000003 g-2 : 0.000002 g+3 : 0.000001 g-3 : 0.000000 g+4 : 0.000005 g-4 : 0.000002 1 O s : 3.840166 s : 3.840166 pz : 1.666534 p : 4.808958 px : 1.570099 py : 1.572324 dz2 : 0.004898 d : 0.013431 dxz : 0.003617 dyz : 0.003651 dx2y2 : 0.000669 dxy : 0.000596 f0 : 0.000309 f : 0.000789 f+1 : 0.000222 f-1 : 0.000222 f+2 : 0.000012 f-2 : 0.000009 f+3 : 0.000005 f-3 : 0.000009 2 N s : 3.600220 s : 3.600220 pz : 1.361784 p : 4.238823 px : 1.654243 py : 1.222796 dz2 : 0.018484 d : 0.087997 dxz : 0.016162 dyz : 0.023282 dx2y2 : 0.013808 dxy : 0.016261 f0 : 0.000336 f : 0.003220 f+1 : 0.000348 f-1 : 0.000816 f+2 : 0.000557 f-2 : 0.000380 f+3 : 0.000333 f-3 : 0.000451 3 N s : 3.565729 s : 3.565729 pz : 1.286242 p : 4.155927 px : 1.236733 py : 1.632952 dz2 : 0.020453 d : 0.085754 dxz : 0.019595 dyz : 0.017137 dx2y2 : 0.014680 dxy : 0.013890 f0 : 0.000652 f : 0.003145 f+1 : 0.000368 f-1 : 0.000346 f+2 : 0.000650 f-2 : 0.000336 f+3 : 0.000401 f-3 : 0.000391 4 N s : 3.568186 s : 3.568186 pz : 1.288964 p : 4.160078 px : 1.633738 py : 1.237375 dz2 : 0.020469 d : 0.085865 dxz : 0.016676 dyz : 0.020085 dx2y2 : 0.013019 dxy : 0.015616 f0 : 0.000640 f : 0.003137 f+1 : 0.000316 f-1 : 0.000413 f+2 : 0.000620 f-2 : 0.000364 f+3 : 0.000373 f-3 : 0.000412 5 N s : 3.611082 s : 3.611082 pz : 1.367274 p : 4.255232 px : 1.247734 py : 1.640224 dz2 : 0.018503 d : 0.087912 dxz : 0.022673 dyz : 0.016615 dx2y2 : 0.014093 dxy : 0.016027 f0 : 0.000334 f : 0.003229 f+1 : 0.000783 f-1 : 0.000380 f+2 : 0.000511 f-2 : 0.000436 f+3 : 0.000409 f-3 : 0.000376 6 N s : 3.936068 s : 3.936068 pz : 1.196672 p : 3.559261 px : 1.182828 py : 1.179761 dz2 : 0.007192 d : 0.045793 dxz : 0.018611 dyz : 0.018808 dx2y2 : 0.000684 dxy : 0.000499 f0 : 0.001495 f : 0.005194 f+1 : 0.001800 f-1 : 0.001812 f+2 : 0.000041 f-2 : 0.000038 f+3 : 0.000004 f-3 : 0.000004 7 C s : 2.968034 s : 2.968034 pz : 0.921044 p : 3.031463 px : 1.017122 py : 1.093296 dz2 : 0.009811 d : 0.043872 dxz : 0.009703 dyz : 0.011097 dx2y2 : 0.010567 dxy : 0.002694 8 C s : 2.946742 s : 2.946742 pz : 0.985868 p : 2.873191 px : 0.939619 py : 0.947704 dz2 : 0.009739 d : 0.050743 dxz : 0.006488 dyz : 0.014736 dx2y2 : 0.013418 dxy : 0.006361 9 C s : 3.025508 s : 3.025508 pz : 1.045552 p : 3.169125 px : 1.054795 py : 1.068777 dz2 : 0.005514 d : 0.037303 dxz : 0.006953 dyz : 0.008093 dx2y2 : 0.007797 dxy : 0.008946 10 C s : 2.952149 s : 2.952149 pz : 0.983697 p : 2.875753 px : 0.960851 py : 0.931206 dz2 : 0.009754 d : 0.050665 dxz : 0.013508 dyz : 0.007733 dx2y2 : 0.013728 dxy : 0.005941 11 C s : 3.003602 s : 3.003602 pz : 0.922705 p : 3.030404 px : 1.089579 py : 1.018120 dz2 : 0.011207 d : 0.044344 dxz : 0.009059 dyz : 0.009393 dx2y2 : 0.012337 dxy : 0.002348 12 C s : 2.940379 s : 2.940379 pz : 1.024761 p : 2.887387 px : 0.975324 py : 0.887302 dz2 : 0.011585 d : 0.050537 dxz : 0.004126 dyz : 0.010482 dx2y2 : 0.016156 dxy : 0.008189 13 C s : 2.990177 s : 2.990177 pz : 1.063708 p : 3.161826 px : 1.044092 py : 1.054026 dz2 : 0.010229 d : 0.037027 dxz : 0.004786 dyz : 0.004839 dx2y2 : 0.006656 dxy : 0.010517 14 C s : 2.932620 s : 2.932620 pz : 1.024791 p : 2.885005 px : 0.897860 py : 0.962353 dz2 : 0.011498 d : 0.050585 dxz : 0.009851 dyz : 0.004866 dx2y2 : 0.015937 dxy : 0.008433 15 C s : 2.935121 s : 2.935121 pz : 1.054409 p : 2.859620 px : 0.849377 py : 0.955835 dz2 : 0.010370 d : 0.050578 dxz : 0.012383 dyz : 0.005483 dx2y2 : 0.010340 dxy : 0.012003 16 C s : 2.901214 s : 2.901214 pz : 1.017162 p : 2.977977 px : 1.086051 py : 0.874765 dz2 : 0.006839 d : 0.049378 dxz : 0.010223 dyz : 0.009240 dx2y2 : 0.012530 dxy : 0.010546 17 C s : 2.947789 s : 2.947789 pz : 1.055143 p : 2.862805 px : 0.950466 py : 0.857196 dz2 : 0.010433 d : 0.050562 dxz : 0.005555 dyz : 0.012092 dx2y2 : 0.012846 dxy : 0.009634 18 C s : 2.897030 s : 2.897030 pz : 1.017311 p : 2.978052 px : 0.871707 py : 1.089033 dz2 : 0.007014 d : 0.049433 dxz : 0.009707 dyz : 0.009503 dx2y2 : 0.012903 dxy : 0.010305 19 C s : 2.951867 s : 2.951867 pz : 0.923673 p : 3.025395 px : 1.085742 py : 1.015980 dz2 : 0.009680 d : 0.043872 dxz : 0.010938 dyz : 0.009961 dx2y2 : 0.008427 dxy : 0.004866 20 C s : 2.994438 s : 2.994438 pz : 0.925284 p : 3.028318 px : 1.022236 py : 1.080798 dz2 : 0.011143 d : 0.044281 dxz : 0.008385 dyz : 0.010134 dx2y2 : 0.011775 dxy : 0.002844 21 H s : 0.881877 s : 0.881877 22 H s : 0.856895 s : 0.856895 23 H s : 0.852028 s : 0.852028 24 H s : 0.855080 s : 0.855080 25 H s : 0.856214 s : 0.856214 26 H s : 0.878619 s : 0.878619 27 H s : 0.852830 s : 0.852830 28 H s : 0.860157 s : 0.860157 29 H s : 0.886704 s : 0.886704 30 H s : 0.879323 s : 0.879323 31 H s : 0.863212 s : 0.863212 32 H s : 0.851117 s : 0.851117 33 H s : 0.915226 s : 0.915226 34 H s : 0.862759 s : 0.862759 35 H s : 0.876242 s : 0.876242 36 H s : 0.875662 s : 0.875662 37 H s : 0.915543 s : 0.915543 38 H s : 0.861731 s : 0.861731 39 H s : 0.889788 s : 0.889788 40 H s : 0.884843 s : 0.884843 41 H s : 0.912127 s : 0.912127 42 H s : 0.867695 s : 0.867695 43 H s : 0.907277 s : 0.907277 44 H s : 0.884969 s : 0.884969 45 H s : 0.879612 s : 0.879612 46 H s : 0.872908 s : 0.872908 47 H s : 0.910210 s : 0.910210 48 H s : 0.884720 s : 0.884720 49 H s : 0.913815 s : 0.913815 50 H s : 0.869496 s : 0.869496 51 H s : 0.888546 s : 0.888546 52 H s : 0.886748 s : 0.886748 53 C s : 2.994417 s : 2.994417 pz : 0.986321 p : 2.712424 px : 0.863276 py : 0.862827 dz2 : 0.016821 d : 0.051427 dxz : 0.017159 dyz : 0.017031 dx2y2 : 0.000097 dxy : 0.000320 54 C s : 3.001141 s : 3.001141 pz : 0.940891 p : 3.173575 px : 1.116017 py : 1.116667 dz2 : 0.010640 d : 0.030224 dxz : 0.005044 dyz : 0.004163 dx2y2 : 0.004606 dxy : 0.005771 55 H s : 0.801933 s : 0.801933 56 H s : 0.801629 s : 0.801629 57 H s : 0.801765 s : 0.801765 SPIN 0 Fes : 0.049457 s : 0.049457 pz : 0.009271 p : 0.024581 px : 0.007132 py : 0.008179 dz2 : 0.693175 d : 3.791837 dxz : 0.661585 dyz : 0.662052 dx2y2 : 0.795084 dxy : 0.979941 f0 : 0.000085 f : 0.000936 f+1 : 0.000407 f-1 : 0.000406 f+2 : 0.000008 f-2 : 0.000011 f+3 : 0.000007 f-3 : 0.000012 g0 : 0.000006 g : 0.000020 g+1 : 0.000005 g-1 : 0.000006 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.021749 s : 0.021749 pz : 0.172377 p : 0.806605 px : 0.316750 py : 0.317477 dz2 : 0.000053 d : -0.001655 dxz : -0.000901 dyz : -0.000924 dx2y2 : 0.000040 dxy : 0.000078 f0 : 0.000021 f : -0.000006 f+1 : -0.000020 f-1 : -0.000020 f+2 : 0.000004 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.005413 s : 0.005413 pz : 0.002510 p : 0.051411 px : 0.044211 py : 0.004690 dz2 : 0.000129 d : 0.001324 dxz : -0.000055 dyz : 0.000054 dx2y2 : 0.000797 dxy : 0.000398 f0 : 0.000003 f : 0.000042 f+1 : 0.000007 f-1 : 0.000002 f+2 : -0.000009 f-2 : 0.000001 f+3 : 0.000028 f-3 : 0.000010 3 N s : 0.004910 s : 0.004910 pz : 0.003974 p : 0.047374 px : 0.005116 py : 0.038284 dz2 : 0.000187 d : 0.001304 dxz : -0.000000 dyz : 0.000140 dx2y2 : 0.000617 dxy : 0.000359 f0 : -0.000003 f : 0.000022 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000001 f+3 : 0.000002 f-3 : 0.000023 4 N s : 0.004804 s : 0.004804 pz : 0.003795 p : 0.048157 px : 0.040953 py : 0.003408 dz2 : 0.000189 d : 0.001319 dxz : 0.000144 dyz : -0.000017 dx2y2 : 0.000675 dxy : 0.000328 f0 : -0.000002 f : 0.000024 f+1 : 0.000002 f-1 : -0.000002 f+2 : -0.000002 f-2 : 0.000001 f+3 : 0.000021 f-3 : 0.000006 5 N s : 0.005118 s : 0.005118 pz : 0.002559 p : 0.051983 px : 0.007157 py : 0.042267 dz2 : 0.000132 d : 0.001310 dxz : 0.000038 dyz : -0.000056 dx2y2 : 0.000743 dxy : 0.000454 f0 : 0.000003 f : 0.000041 f+1 : 0.000002 f-1 : 0.000007 f+2 : -0.000007 f-2 : -0.000001 f+3 : 0.000014 f-3 : 0.000023 6 N s : 0.011621 s : 0.011621 pz : -0.008697 p : -0.008390 px : 0.000224 py : 0.000084 dz2 : 0.000703 d : 0.001276 dxz : 0.000272 dyz : 0.000283 dx2y2 : -0.000001 dxy : 0.000018 f0 : -0.000003 f : -0.000012 f+1 : -0.000005 f-1 : -0.000005 f+2 : -0.000000 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000061 s : 0.000061 pz : -0.000680 p : -0.000687 px : 0.000081 py : -0.000088 dz2 : 0.000225 d : 0.000495 dxz : 0.000100 dyz : 0.000001 dx2y2 : 0.000156 dxy : 0.000013 8 C s : 0.000097 s : 0.000097 pz : 0.002108 p : 0.002113 px : 0.000370 py : -0.000365 dz2 : -0.000014 d : 0.000219 dxz : 0.000161 dyz : 0.000021 dx2y2 : 0.000017 dxy : 0.000034 9 C s : 0.001032 s : 0.001032 pz : 0.000219 p : 0.001281 px : 0.000544 py : 0.000518 dz2 : -0.000002 d : -0.000000 dxz : 0.000005 dyz : 0.000004 dx2y2 : -0.000007 dxy : -0.000000 10 C s : -0.000000 s : -0.000000 pz : 0.002074 p : 0.002067 px : -0.000548 py : 0.000542 dz2 : -0.000015 d : 0.000209 dxz : 0.000035 dyz : 0.000143 dx2y2 : 0.000022 dxy : 0.000022 11 C s : -0.000517 s : -0.000517 pz : -0.000471 p : -0.000646 px : -0.000179 py : 0.000004 dz2 : 0.000159 d : 0.000497 dxz : 0.000028 dyz : 0.000108 dx2y2 : 0.000203 dxy : -0.000001 12 C s : -0.000401 s : -0.000401 pz : 0.001191 p : 0.000691 px : 0.000057 py : -0.000557 dz2 : 0.000010 d : 0.000378 dxz : 0.000076 dyz : 0.000015 dx2y2 : 0.000165 dxy : 0.000112 13 C s : 0.000961 s : 0.000961 pz : 0.000362 p : 0.003073 px : 0.001446 py : 0.001265 dz2 : 0.000003 d : -0.000005 dxz : 0.000003 dyz : 0.000005 dx2y2 : -0.000006 dxy : -0.000010 14 C s : -0.000437 s : -0.000437 pz : 0.001190 p : 0.000709 px : -0.000798 py : 0.000317 dz2 : 0.000010 d : 0.000387 dxz : 0.000017 dyz : 0.000078 dx2y2 : 0.000226 dxy : 0.000057 15 C s : 0.000857 s : 0.000857 pz : 0.002412 p : 0.004347 px : 0.000767 py : 0.001168 dz2 : -0.000021 d : 0.000230 dxz : 0.000012 dyz : 0.000077 dx2y2 : -0.000010 dxy : 0.000171 16 C s : 0.001532 s : 0.001532 pz : 0.000271 p : 0.000869 px : 0.000806 py : -0.000208 dz2 : 0.000014 d : 0.000349 dxz : 0.000077 dyz : 0.000005 dx2y2 : 0.000057 dxy : 0.000196 17 C s : 0.000874 s : 0.000874 pz : 0.002420 p : 0.004374 px : 0.001427 py : 0.000526 dz2 : -0.000022 d : 0.000228 dxz : 0.000080 dyz : 0.000008 dx2y2 : -0.000002 dxy : 0.000164 18 C s : 0.001545 s : 0.001545 pz : 0.000278 p : 0.000818 px : -0.000132 py : 0.000673 dz2 : 0.000014 d : 0.000342 dxz : 0.000002 dyz : 0.000077 dx2y2 : 0.000007 dxy : 0.000242 19 C s : 0.000188 s : 0.000188 pz : -0.000703 p : -0.000600 px : -0.000083 py : 0.000186 dz2 : 0.000232 d : 0.000495 dxz : 0.000004 dyz : 0.000093 dx2y2 : 0.000114 dxy : 0.000052 20 C s : -0.000409 s : -0.000409 pz : -0.000469 p : -0.000548 px : 0.000053 py : -0.000132 dz2 : 0.000162 d : 0.000496 dxz : 0.000122 dyz : 0.000016 dx2y2 : 0.000179 dxy : 0.000017 21 H s : 0.005491 s : 0.005491 22 H s : 0.000420 s : 0.000420 23 H s : 0.000642 s : 0.000642 24 H s : 0.000475 s : 0.000475 25 H s : 0.000471 s : 0.000471 26 H s : 0.005347 s : 0.005347 27 H s : 0.000670 s : 0.000670 28 H s : 0.000368 s : 0.000368 29 H s : 0.005423 s : 0.005423 30 H s : 0.005272 s : 0.005272 31 H s : 0.000451 s : 0.000451 32 H s : 0.000494 s : 0.000494 33 H s : 0.001554 s : 0.001554 34 H s : 0.001035 s : 0.001035 35 H s : -0.000237 s : -0.000237 36 H s : 0.000234 s : 0.000234 37 H s : 0.001403 s : 0.001403 38 H s : 0.001057 s : 0.001057 39 H s : 0.002012 s : 0.002012 40 H s : 0.000328 s : 0.000328 41 H s : 0.000775 s : 0.000775 42 H s : 0.001451 s : 0.001451 43 H s : 0.003466 s : 0.003466 44 H s : 0.000294 s : 0.000294 45 H s : -0.000371 s : -0.000371 46 H s : 0.000105 s : 0.000105 47 H s : 0.003545 s : 0.003545 48 H s : 0.000305 s : 0.000305 49 H s : 0.000793 s : 0.000793 50 H s : 0.001421 s : 0.001421 51 H s : 0.002004 s : 0.002004 52 H s : 0.000336 s : 0.000336 53 C s : 0.000411 s : 0.000411 pz : -0.000101 p : 0.001685 px : 0.000904 py : 0.000882 dz2 : 0.000005 d : 0.000056 dxz : 0.000024 dyz : 0.000025 dx2y2 : 0.000001 dxy : 0.000001 54 C s : 0.000054 s : 0.000054 pz : 0.000253 p : 0.000341 px : 0.000047 py : 0.000041 dz2 : 0.000002 d : 0.000013 dxz : 0.000004 dyz : 0.000005 dx2y2 : 0.000000 dxy : 0.000001 55 H s : 0.000143 s : 0.000143 56 H s : 0.000066 s : 0.000066 57 H s : 0.000061 s : 0.000061 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.474328 3.849491 1 O : -0.448905 0.777553 2 N : -0.712918 0.076238 3 N : -0.712752 0.068713 4 N : -0.711550 0.069906 5 N : -0.713606 0.077276 6 N : -0.392145 0.022975 7 C : -0.043685 0.000558 8 C : 0.056101 0.001492 9 C : -0.200326 0.000609 10 C : 0.055806 0.001491 11 C : -0.045117 0.000616 12 C : 0.059489 0.000926 13 C : -0.197684 0.002333 14 C : 0.060170 0.000924 15 C : 0.068542 0.003091 16 C : 0.065276 0.000672 17 C : 0.067220 0.003094 18 C : 0.064597 0.000637 19 C : -0.041547 0.000546 20 C : -0.044353 0.000597 21 H : 0.128850 0.004024 22 H : 0.144710 0.000380 23 H : 0.142795 0.000584 24 H : 0.142019 0.000401 25 H : 0.136605 0.000487 26 H : 0.129871 0.003921 27 H : 0.143708 0.000613 28 H : 0.144237 0.000346 29 H : 0.127717 0.003967 30 H : 0.129469 0.003873 31 H : 0.135864 0.000478 32 H : 0.143777 0.000411 33 H : 0.125148 0.001353 34 H : 0.162572 0.000409 35 H : 0.150449 -0.000165 36 H : 0.131940 0.000243 37 H : 0.125050 0.001253 38 H : 0.163270 0.000419 39 H : 0.143896 0.001688 40 H : 0.145386 0.000330 41 H : 0.132598 0.000921 42 H : 0.168825 0.000490 43 H : 0.128518 0.002736 44 H : 0.154356 0.000290 45 H : 0.147447 -0.000288 46 H : 0.136525 0.000219 47 H : 0.127915 0.002794 48 H : 0.154532 0.000290 49 H : 0.132008 0.000928 50 H : 0.167908 0.000457 51 H : 0.144133 0.001690 52 H : 0.145333 0.000329 53 C : 0.467190 0.003720 54 C : -0.322779 0.000442 55 H : 0.186055 0.000099 56 H : 0.186941 0.000065 57 H : 0.186874 0.000064 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.322074 s : 6.322074 pz : 4.340585 p : 12.916159 px : 4.289738 py : 4.285835 dz2 : 1.656044 d : 7.213005 dxz : 1.465331 dyz : 1.465634 dx2y2 : 1.499453 dxy : 1.126543 f0 : 0.009931 f : 0.022921 f+1 : 0.004469 f-1 : 0.004419 f+2 : 0.000376 f-2 : 0.000063 f+3 : 0.002069 f-3 : 0.001593 g0 : 0.000087 g : 0.000169 g+1 : 0.000029 g-1 : 0.000029 g+2 : 0.000007 g-2 : 0.000002 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000009 g-4 : 0.000004 1 O s : 3.651417 s : 3.651417 pz : 1.667801 p : 4.763615 px : 1.548305 py : 1.547509 dz2 : 0.015926 d : 0.031823 dxz : 0.007056 dyz : 0.007048 dx2y2 : 0.000844 dxy : 0.000950 f0 : 0.000981 f : 0.002050 f+1 : 0.000486 f-1 : 0.000485 f+2 : 0.000043 f-2 : 0.000032 f+3 : 0.000010 f-3 : 0.000013 2 N s : 3.207689 s : 3.207689 pz : 1.318749 p : 4.174933 px : 1.560737 py : 1.295447 dz2 : 0.065853 d : 0.308482 dxz : 0.054170 dyz : 0.088383 dx2y2 : 0.055682 dxy : 0.044393 f0 : 0.002709 f : 0.021814 f+1 : 0.002640 f-1 : 0.005020 f+2 : 0.003215 f-2 : 0.003608 f+3 : 0.002192 f-3 : 0.002431 3 N s : 3.216512 s : 3.216512 pz : 1.313527 p : 4.174846 px : 1.293692 py : 1.567627 dz2 : 0.070866 d : 0.299898 dxz : 0.075827 dyz : 0.055142 dx2y2 : 0.057500 dxy : 0.040564 f0 : 0.003845 f : 0.021496 f+1 : 0.003176 f-1 : 0.002825 f+2 : 0.003600 f-2 : 0.003393 f+3 : 0.002289 f-3 : 0.002368 4 N s : 3.215978 s : 3.215978 pz : 1.313622 p : 4.174303 px : 1.573281 py : 1.287400 dz2 : 0.070676 d : 0.299811 dxz : 0.051707 dyz : 0.079433 dx2y2 : 0.053526 dxy : 0.044468 f0 : 0.003798 f : 0.021458 f+1 : 0.002690 f-1 : 0.003352 f+2 : 0.003360 f-2 : 0.003615 f+3 : 0.002320 f-3 : 0.002324 5 N s : 3.207282 s : 3.207282 pz : 1.320393 p : 4.175700 px : 1.308548 py : 1.546760 dz2 : 0.065475 d : 0.308765 dxz : 0.086762 dyz : 0.056124 dx2y2 : 0.053979 dxy : 0.046426 f0 : 0.002705 f : 0.021858 f+1 : 0.004891 f-1 : 0.002763 f+2 : 0.003287 f-2 : 0.003569 f+3 : 0.002367 f-3 : 0.002276 6 N s : 3.368155 s : 3.368155 pz : 1.483181 p : 3.846698 px : 1.183223 py : 1.180294 dz2 : 0.063357 d : 0.153415 dxz : 0.044346 dyz : 0.043903 dx2y2 : 0.001018 dxy : 0.000791 f0 : 0.010970 f : 0.023877 f+1 : 0.006415 f-1 : 0.006188 f+2 : 0.000152 f-2 : 0.000140 f+3 : 0.000006 f-3 : 0.000006 7 C s : 2.871288 s : 2.871288 pz : 0.934518 p : 3.076514 px : 1.036183 py : 1.105814 dz2 : 0.020231 d : 0.095882 dxz : 0.018516 dyz : 0.027177 dx2y2 : 0.024333 dxy : 0.005625 8 C s : 2.837344 s : 2.837344 pz : 0.970853 p : 2.993872 px : 1.047274 py : 0.975746 dz2 : 0.023729 d : 0.112683 dxz : 0.013587 dyz : 0.029262 dx2y2 : 0.031488 dxy : 0.014617 9 C s : 2.897893 s : 2.897893 pz : 1.109368 p : 3.214802 px : 1.050209 py : 1.055225 dz2 : 0.014081 d : 0.087631 dxz : 0.015072 dyz : 0.017701 dx2y2 : 0.020649 dxy : 0.020127 10 C s : 2.837684 s : 2.837684 pz : 0.968814 p : 2.994044 px : 0.985749 py : 1.039481 dz2 : 0.023693 d : 0.112467 dxz : 0.026826 dyz : 0.016100 dx2y2 : 0.033331 dxy : 0.012517 11 C s : 2.873907 s : 2.873907 pz : 0.936713 p : 3.074665 px : 1.096877 py : 1.041076 dz2 : 0.024164 d : 0.096545 dxz : 0.021146 dyz : 0.018181 dx2y2 : 0.028438 dxy : 0.004616 12 C s : 2.836198 s : 2.836198 pz : 1.030221 p : 2.991781 px : 1.040246 py : 0.921314 dz2 : 0.028110 d : 0.112532 dxz : 0.007938 dyz : 0.021357 dx2y2 : 0.036673 dxy : 0.018453 13 C s : 2.898554 s : 2.898554 pz : 1.106801 p : 3.212518 px : 1.050544 py : 1.055173 dz2 : 0.023993 d : 0.086612 dxz : 0.011121 dyz : 0.010877 dx2y2 : 0.016607 dxy : 0.024016 14 C s : 2.835799 s : 2.835799 pz : 1.030736 p : 2.991383 px : 0.933949 py : 1.026698 dz2 : 0.027882 d : 0.112648 dxz : 0.020184 dyz : 0.009480 dx2y2 : 0.037726 dxy : 0.017377 15 C s : 2.830886 s : 2.830886 pz : 1.032691 p : 2.988157 px : 0.905938 py : 1.049528 dz2 : 0.024541 d : 0.112415 dxz : 0.025712 dyz : 0.011524 dx2y2 : 0.021287 dxy : 0.029352 16 C s : 2.833000 s : 2.833000 pz : 1.080988 p : 2.991021 px : 1.035093 py : 0.874939 dz2 : 0.013750 d : 0.110704 dxz : 0.024512 dyz : 0.021287 dx2y2 : 0.025500 dxy : 0.025655 17 C s : 2.831162 s : 2.831162 pz : 1.034873 p : 2.989311 px : 1.052164 py : 0.902274 dz2 : 0.024644 d : 0.112307 dxz : 0.011477 dyz : 0.025356 dx2y2 : 0.027554 dxy : 0.023277 18 C s : 2.832933 s : 2.832933 pz : 1.081416 p : 2.991681 px : 0.864225 py : 1.046040 dz2 : 0.014142 d : 0.110789 dxz : 0.022604 dyz : 0.022642 dx2y2 : 0.026366 dxy : 0.025034 19 C s : 2.870563 s : 2.870563 pz : 0.936295 p : 3.075028 px : 1.101984 py : 1.036749 dz2 : 0.019998 d : 0.095956 dxz : 0.026434 dyz : 0.019461 dx2y2 : 0.019138 dxy : 0.010925 20 C s : 2.873888 s : 2.873888 pz : 0.936332 p : 3.074092 px : 1.047480 py : 1.090280 dz2 : 0.023916 d : 0.096373 dxz : 0.016187 dyz : 0.023338 dx2y2 : 0.027333 dxy : 0.005599 21 H s : 0.871150 s : 0.871150 22 H s : 0.855290 s : 0.855290 23 H s : 0.857205 s : 0.857205 24 H s : 0.857981 s : 0.857981 25 H s : 0.863395 s : 0.863395 26 H s : 0.870129 s : 0.870129 27 H s : 0.856292 s : 0.856292 28 H s : 0.855763 s : 0.855763 29 H s : 0.872283 s : 0.872283 30 H s : 0.870531 s : 0.870531 31 H s : 0.864136 s : 0.864136 32 H s : 0.856223 s : 0.856223 33 H s : 0.874852 s : 0.874852 34 H s : 0.837428 s : 0.837428 35 H s : 0.849551 s : 0.849551 36 H s : 0.868060 s : 0.868060 37 H s : 0.874950 s : 0.874950 38 H s : 0.836730 s : 0.836730 39 H s : 0.856104 s : 0.856104 40 H s : 0.854614 s : 0.854614 41 H s : 0.867402 s : 0.867402 42 H s : 0.831175 s : 0.831175 43 H s : 0.871482 s : 0.871482 44 H s : 0.845644 s : 0.845644 45 H s : 0.852553 s : 0.852553 46 H s : 0.863475 s : 0.863475 47 H s : 0.872085 s : 0.872085 48 H s : 0.845468 s : 0.845468 49 H s : 0.867992 s : 0.867992 50 H s : 0.832092 s : 0.832092 51 H s : 0.855867 s : 0.855867 52 H s : 0.854667 s : 0.854667 53 C s : 2.771572 s : 2.771572 pz : 1.080526 p : 2.662894 px : 0.792329 py : 0.790039 dz2 : 0.035611 d : 0.098343 dxz : 0.031174 dyz : 0.030879 dx2y2 : 0.000197 dxy : 0.000483 54 C s : 2.931780 s : 2.931780 pz : 1.025992 p : 3.319974 px : 1.146629 py : 1.147354 dz2 : 0.026042 d : 0.071025 dxz : 0.012375 dyz : 0.010059 dx2y2 : 0.009720 dxy : 0.012829 55 H s : 0.813945 s : 0.813945 56 H s : 0.813059 s : 0.813059 57 H s : 0.813126 s : 0.813126 SPIN 0 Fes : 0.014115 s : 0.014115 pz : 0.022467 p : 0.030324 px : 0.003817 py : 0.004040 dz2 : 0.690722 d : 3.802119 dxz : 0.669110 dyz : 0.668738 dx2y2 : 0.798589 dxy : 0.974960 f0 : 0.000623 f : 0.002886 f+1 : 0.001107 f-1 : 0.001102 f+2 : 0.000021 f-2 : 0.000011 f+3 : 0.000009 f-3 : 0.000012 g0 : 0.000019 g : 0.000048 g+1 : 0.000012 g-1 : 0.000012 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.012830 s : 0.012830 pz : 0.152176 p : 0.755510 px : 0.301143 py : 0.302191 dz2 : 0.004449 d : 0.008408 dxz : 0.001814 dyz : 0.001788 dx2y2 : 0.000174 dxy : 0.000183 f0 : 0.000387 f : 0.000805 f+1 : 0.000184 f-1 : 0.000182 f+2 : 0.000022 f-2 : 0.000030 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.012005 s : 0.012005 pz : 0.004412 p : 0.059802 px : 0.051344 py : 0.004046 dz2 : 0.000458 d : 0.004098 dxz : 0.000115 dyz : 0.000070 dx2y2 : 0.002451 dxy : 0.001004 f0 : 0.000004 f : 0.000334 f+1 : 0.000122 f-1 : 0.000015 f+2 : 0.000001 f-2 : -0.000002 f+3 : 0.000119 f-3 : 0.000076 3 N s : 0.010851 s : 0.010851 pz : 0.003498 p : 0.053436 px : 0.004345 py : 0.045593 dz2 : 0.000570 d : 0.004170 dxz : -0.000096 dyz : 0.000777 dx2y2 : 0.001982 dxy : 0.000936 f0 : -0.000001 f : 0.000255 f+1 : 0.000001 f-1 : 0.000066 f+2 : 0.000015 f-2 : 0.000008 f+3 : 0.000060 f-3 : 0.000106 4 N s : 0.011022 s : 0.011022 pz : 0.003572 p : 0.054412 px : 0.047859 py : 0.002981 dz2 : 0.000569 d : 0.004207 dxz : 0.000744 dyz : -0.000114 dx2y2 : 0.002070 dxy : 0.000936 f0 : -0.000002 f : 0.000264 f+1 : 0.000065 f-1 : 0.000006 f+2 : 0.000019 f-2 : 0.000004 f+3 : 0.000114 f-3 : 0.000059 5 N s : 0.012152 s : 0.012152 pz : 0.004660 p : 0.060703 px : 0.006480 py : 0.049563 dz2 : 0.000462 d : 0.004086 dxz : 0.000043 dyz : 0.000108 dx2y2 : 0.002315 dxy : 0.001157 f0 : 0.000002 f : 0.000335 f+1 : 0.000020 f-1 : 0.000118 f+2 : 0.000004 f-2 : -0.000004 f+3 : 0.000076 f-3 : 0.000119 6 N s : 0.006623 s : 0.006623 pz : 0.006629 p : 0.008694 px : 0.001088 py : 0.000977 dz2 : 0.004759 d : 0.007634 dxz : 0.001396 dyz : 0.001439 dx2y2 : -0.000000 dxy : 0.000039 f0 : 0.000030 f : 0.000023 f+1 : -0.000005 f-1 : -0.000005 f+2 : -0.000001 f-2 : 0.000003 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000057 s : 0.000057 pz : -0.000166 p : -0.000797 px : -0.000558 py : -0.000074 dz2 : 0.000347 d : 0.001299 dxz : 0.000407 dyz : 0.000017 dx2y2 : 0.000489 dxy : 0.000039 8 C s : -0.000475 s : -0.000475 pz : 0.002002 p : 0.001296 px : 0.000043 py : -0.000749 dz2 : -0.000008 d : 0.000671 dxz : 0.000459 dyz : 0.000058 dx2y2 : 0.000050 dxy : 0.000112 9 C s : -0.000171 s : -0.000171 pz : 0.000097 p : 0.000769 px : 0.000390 py : 0.000282 dz2 : -0.000009 d : 0.000011 dxz : 0.000025 dyz : 0.000021 dx2y2 : -0.000030 dxy : 0.000004 10 C s : -0.000488 s : -0.000488 pz : 0.002013 p : 0.001338 px : -0.000674 py : -0.000000 dz2 : -0.000010 d : 0.000641 dxz : 0.000068 dyz : 0.000439 dx2y2 : 0.000071 dxy : 0.000073 11 C s : 0.000014 s : 0.000014 pz : -0.000132 p : -0.000667 px : -0.000128 py : -0.000407 dz2 : 0.000259 d : 0.001269 dxz : 0.000046 dyz : 0.000405 dx2y2 : 0.000555 dxy : 0.000003 12 C s : -0.000237 s : -0.000237 pz : 0.001029 p : 0.000097 px : -0.000152 py : -0.000780 dz2 : 0.000033 d : 0.001065 dxz : 0.000222 dyz : 0.000066 dx2y2 : 0.000388 dxy : 0.000357 13 C s : 0.000074 s : 0.000074 pz : 0.000210 p : 0.002284 px : 0.001169 py : 0.000904 dz2 : 0.000007 d : -0.000025 dxz : 0.000010 dyz : 0.000014 dx2y2 : -0.000031 dxy : -0.000026 14 C s : -0.000242 s : -0.000242 pz : 0.001026 p : 0.000076 px : -0.000795 py : -0.000155 dz2 : 0.000033 d : 0.001089 dxz : 0.000056 dyz : 0.000244 dx2y2 : 0.000554 dxy : 0.000203 15 C s : -0.000050 s : -0.000050 pz : 0.001911 p : 0.002415 px : -0.000022 py : 0.000526 dz2 : -0.000039 d : 0.000727 dxz : 0.000118 dyz : 0.000179 dx2y2 : -0.000011 dxy : 0.000480 16 C s : -0.000203 s : -0.000203 pz : 0.000085 p : -0.000139 px : 0.000014 py : -0.000238 dz2 : 0.000029 d : 0.001015 dxz : 0.000241 dyz : 0.000023 dx2y2 : 0.000105 dxy : 0.000617 17 C s : -0.000064 s : -0.000064 pz : 0.001934 p : 0.002441 px : 0.000503 py : 0.000004 dz2 : -0.000039 d : 0.000717 dxz : 0.000201 dyz : 0.000087 dx2y2 : -0.000008 dxy : 0.000476 18 C s : -0.000208 s : -0.000208 pz : 0.000096 p : -0.000156 px : -0.000269 py : 0.000018 dz2 : 0.000028 d : 0.001000 dxz : 0.000016 dyz : 0.000239 dx2y2 : 0.000020 dxy : 0.000697 19 C s : 0.000036 s : 0.000036 pz : -0.000174 p : -0.000794 px : -0.000095 py : -0.000525 dz2 : 0.000358 d : 0.001303 dxz : 0.000031 dyz : 0.000388 dx2y2 : 0.000366 dxy : 0.000159 20 C s : -0.000004 s : -0.000004 pz : -0.000131 p : -0.000671 px : -0.000419 py : -0.000121 dz2 : 0.000261 d : 0.001272 dxz : 0.000432 dyz : 0.000030 dx2y2 : 0.000496 dxy : 0.000053 21 H s : 0.004024 s : 0.004024 22 H s : 0.000380 s : 0.000380 23 H s : 0.000584 s : 0.000584 24 H s : 0.000401 s : 0.000401 25 H s : 0.000487 s : 0.000487 26 H s : 0.003921 s : 0.003921 27 H s : 0.000613 s : 0.000613 28 H s : 0.000346 s : 0.000346 29 H s : 0.003967 s : 0.003967 30 H s : 0.003873 s : 0.003873 31 H s : 0.000478 s : 0.000478 32 H s : 0.000411 s : 0.000411 33 H s : 0.001353 s : 0.001353 34 H s : 0.000409 s : 0.000409 35 H s : -0.000165 s : -0.000165 36 H s : 0.000243 s : 0.000243 37 H s : 0.001253 s : 0.001253 38 H s : 0.000419 s : 0.000419 39 H s : 0.001688 s : 0.001688 40 H s : 0.000330 s : 0.000330 41 H s : 0.000921 s : 0.000921 42 H s : 0.000490 s : 0.000490 43 H s : 0.002736 s : 0.002736 44 H s : 0.000290 s : 0.000290 45 H s : -0.000288 s : -0.000288 46 H s : 0.000219 s : 0.000219 47 H s : 0.002794 s : 0.002794 48 H s : 0.000290 s : 0.000290 49 H s : 0.000928 s : 0.000928 50 H s : 0.000457 s : 0.000457 51 H s : 0.001690 s : 0.001690 52 H s : 0.000329 s : 0.000329 53 C s : 0.000664 s : 0.000664 pz : 0.000992 p : 0.002829 px : 0.000928 py : 0.000909 dz2 : 0.000162 d : 0.000226 dxz : 0.000033 dyz : 0.000029 dx2y2 : 0.000001 dxy : 0.000001 54 C s : 0.000117 s : 0.000117 pz : 0.000200 p : 0.000290 px : 0.000047 py : 0.000042 dz2 : 0.000008 d : 0.000036 dxz : 0.000012 dyz : 0.000010 dx2y2 : 0.000001 dxy : 0.000003 55 H s : 0.000099 s : 0.000099 56 H s : 0.000065 s : 0.000065 57 H s : 0.000064 s : 0.000064 ***************************** * 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 Fe 25.0861 26.0000 0.9139 6.3996 3.1872 3.2123 1 O 8.6633 8.0000 -0.6633 2.0819 1.8410 0.2409 2 N 7.9303 7.0000 -0.9303 3.4816 3.4767 0.0050 3 N 7.8106 7.0000 -0.8106 3.3397 3.3357 0.0040 4 N 7.8173 7.0000 -0.8173 3.3694 3.3652 0.0041 5 N 7.9575 7.0000 -0.9575 3.5224 3.5173 0.0051 6 N 7.5463 7.0000 -0.5463 2.8529 2.8525 0.0005 7 C 6.0434 6.0000 -0.0434 3.8628 3.8628 0.0000 8 C 5.8707 6.0000 0.1293 3.9703 3.9703 0.0000 9 C 6.2319 6.0000 -0.2319 4.1655 4.1655 0.0000 10 C 5.8786 6.0000 0.1214 3.9798 3.9798 0.0000 11 C 6.0783 6.0000 -0.0783 3.8909 3.8909 0.0000 12 C 5.8783 6.0000 0.1217 4.0184 4.0184 0.0000 13 C 6.1890 6.0000 -0.1890 4.1664 4.1664 0.0000 14 C 5.8682 6.0000 0.1318 4.0063 4.0063 0.0000 15 C 5.8453 6.0000 0.1547 3.9764 3.9764 0.0000 16 C 5.9286 6.0000 0.0714 4.0538 4.0538 0.0000 17 C 5.8612 6.0000 0.1388 3.9824 3.9824 0.0000 18 C 5.9245 6.0000 0.0755 4.0470 4.0470 0.0000 19 C 6.0211 6.0000 -0.0211 3.8573 3.8573 0.0000 20 C 6.0670 6.0000 -0.0670 3.8919 3.8919 0.0000 21 H 0.8819 1.0000 0.1181 0.9584 0.9583 0.0000 22 H 0.8569 1.0000 0.1431 0.9639 0.9639 0.0000 23 H 0.8520 1.0000 0.1480 0.9635 0.9634 0.0000 24 H 0.8551 1.0000 0.1449 0.9541 0.9541 0.0000 25 H 0.8562 1.0000 0.1438 0.9766 0.9766 0.0000 26 H 0.8786 1.0000 0.1214 0.9529 0.9529 0.0000 27 H 0.8528 1.0000 0.1472 0.9647 0.9647 0.0000 28 H 0.8602 1.0000 0.1398 0.9660 0.9660 0.0000 29 H 0.8867 1.0000 0.1133 0.9591 0.9591 0.0000 30 H 0.8793 1.0000 0.1207 0.9524 0.9524 0.0000 31 H 0.8632 1.0000 0.1368 0.9795 0.9795 0.0000 32 H 0.8511 1.0000 0.1489 0.9527 0.9527 0.0000 33 H 0.9152 1.0000 0.0848 0.9563 0.9563 0.0000 34 H 0.8628 1.0000 0.1372 0.9621 0.9621 0.0000 35 H 0.8762 1.0000 0.1238 0.9442 0.9442 0.0000 36 H 0.8757 1.0000 0.1243 0.9542 0.9542 0.0000 37 H 0.9155 1.0000 0.0845 0.9560 0.9560 0.0000 38 H 0.8617 1.0000 0.1383 0.9622 0.9622 0.0000 39 H 0.8898 1.0000 0.1102 0.9634 0.9634 0.0000 40 H 0.8848 1.0000 0.1152 0.9728 0.9728 0.0000 41 H 0.9121 1.0000 0.0879 0.9592 0.9592 0.0000 42 H 0.8677 1.0000 0.1323 0.9745 0.9745 0.0000 43 H 0.9073 1.0000 0.0927 0.9567 0.9567 0.0000 44 H 0.8850 1.0000 0.1150 0.9728 0.9728 0.0000 45 H 0.8796 1.0000 0.1204 0.9444 0.9444 0.0000 46 H 0.8729 1.0000 0.1271 0.9681 0.9681 0.0000 47 H 0.9102 1.0000 0.0898 0.9573 0.9573 0.0000 48 H 0.8847 1.0000 0.1153 0.9725 0.9725 0.0000 49 H 0.9138 1.0000 0.0862 0.9597 0.9597 0.0000 50 H 0.8695 1.0000 0.1305 0.9741 0.9741 0.0000 51 H 0.8885 1.0000 0.1115 0.9629 0.9629 0.0000 52 H 0.8867 1.0000 0.1133 0.9725 0.9725 0.0000 53 C 5.7583 6.0000 0.2417 3.8642 3.8642 0.0000 54 C 6.2049 6.0000 -0.2049 3.8957 3.8957 0.0000 55 H 0.8019 1.0000 0.1981 0.9405 0.9405 0.0000 56 H 0.8016 1.0000 0.1984 0.9397 0.9397 0.0000 57 H 0.8018 1.0000 0.1982 0.9396 0.9396 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.7781 B( 0-Fe, 2-N ) : 0.1727 B( 0-Fe, 3-N ) : 0.1837 B( 0-Fe, 4-N ) : 0.1957 B( 0-Fe, 5-N ) : 0.1791 B( 0-Fe, 6-N ) : 0.1780 B( 2-N , 7-C ) : 1.0263 B( 2-N , 12-C ) : 1.0048 B( 2-N , 17-C ) : 1.0280 B( 3-N , 10-C ) : 0.9962 B( 3-N , 11-C ) : 1.0344 B( 3-N , 18-C ) : 0.9931 B( 4-N , 8-C ) : 0.9950 B( 4-N , 16-C ) : 0.9937 B( 4-N , 20-C ) : 1.0415 B( 5-N , 14-C ) : 1.0063 B( 5-N , 15-C ) : 1.0307 B( 5-N , 19-C ) : 1.0360 B( 6-N , 53-C ) : 2.5550 B( 7-C , 21-H ) : 0.9030 B( 7-C , 22-H ) : 0.9133 B( 7-C , 23-H ) : 0.9155 B( 8-C , 9-C ) : 1.1320 B( 8-C , 33-H ) : 0.8745 B( 8-C , 34-H ) : 0.8636 B( 9-C , 10-C ) : 1.1371 B( 9-C , 35-H ) : 0.8866 B( 9-C , 36-H ) : 0.9072 B( 10-C , 37-H ) : 0.8744 B( 10-C , 38-H ) : 0.8643 B( 11-C , 24-H ) : 0.9147 B( 11-C , 25-H ) : 0.9171 B( 11-C , 26-H ) : 0.9139 B( 12-C , 13-C ) : 1.1520 B( 12-C , 43-H ) : 0.8830 B( 12-C , 44-H ) : 0.8722 B( 13-C , 14-C ) : 1.1509 B( 13-C , 45-H ) : 0.8895 B( 13-C , 46-H ) : 0.8815 B( 14-C , 47-H ) : 0.8816 B( 14-C , 48-H ) : 0.8726 B( 15-C , 16-C ) : 1.1911 B( 15-C , 49-H ) : 0.8771 B( 15-C , 50-H ) : 0.8383 B( 16-C , 51-H ) : 0.8624 B( 16-C , 52-H ) : 0.8859 B( 17-C , 18-C ) : 1.1916 B( 17-C , 41-H ) : 0.8776 B( 17-C , 42-H ) : 0.8419 B( 18-C , 39-H ) : 0.8597 B( 18-C , 40-H ) : 0.8867 B( 19-C , 27-H ) : 0.9125 B( 19-C , 28-H ) : 0.9129 B( 19-C , 29-H ) : 0.9008 B( 20-C , 30-H ) : 0.9130 B( 20-C , 31-H ) : 0.9158 B( 20-C , 32-H ) : 0.9122 B( 53-C , 54-C ) : 1.1742 B( 54-C , 55-H ) : 0.8982 B( 54-C , 56-H ) : 0.8967 B( 54-C , 57-H ) : 0.8973 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 14 sec Total time .... 194.376 sec Sum of individual times .... 191.835 sec ( 98.7%) Fock matrix formation .... 182.805 sec ( 94.0%) Split-RI-J .... 20.312 sec ( 11.1% of F) Chain of spheres X .... 129.187 sec ( 70.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 13.165 sec ( 7.2% of F) Basis function eval. .... 1.355 sec ( 10.3% of XC) Density eval. .... 2.637 sec ( 20.0% of XC) XC-Functional eval. .... 0.181 sec ( 1.4% of XC) XC-Potential eval. .... 3.267 sec ( 24.8% of XC) Diagonalization .... 3.185 sec ( 1.6%) Density matrix formation .... 0.223 sec ( 0.1%) Population analysis .... 0.180 sec ( 0.1%) Initial guess .... 0.735 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.501 sec ( 0.8%) Grid generation .... 3.207 sec ( 1.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2240.737947188918 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 005_Freq_O-.gbw Electron density file ... 005_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.003128, 0.025469 -0.318261) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.72042 -1.22331 3.38266 Nuclear contribution : -0.60713 1.29113 -7.77111 ----------------------------------------- Total Dipole Moment : 0.11329 0.06782 -4.38845 ----------------------------------------- Magnitude (a.u.) : 4.39044 Magnitude (Debye) : 11.15961 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.009286 0.008842 0.007950 Rotational constants in MHz : 278.391994 265.088590 238.342872 Dipole components along the rotational axes: x,y,z [a.u.] : 0.332983 0.634228 -4.331610 x,y,z [Debye]: 0.846376 1.612080 -11.010077 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 58 Basis set dimensions ... 544 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.2 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 279.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.4 sec) Transforming the overlap derivative matrices ... done ( 0.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 40.6 sec) Making the Q(x) pseudodensities ... done ( 1.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 129.0 sec) Exchange-correlation integral derivatives ... done ( 200.3 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.6 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 212.4 sec) XC Response fock operator R(S(x)) ... done ( 87.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 11.0 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.066981220280 CP-SCF ITERATION 2: 0.002783980536 CP-SCF ITERATION 3: 0.000615841108 CP-SCF ITERATION 4: 0.000111241584 CP-SCF ITERATION 5: 0.000030349117 CP-SCF ITERATION 6: 0.000004026069 CP-SCF ITERATION 7: 0.000000758331 CP-SCF ITERATION 8: 0.000000087957 CP-SCF ITERATION 9: 0.000000011474 CP-SCF ITERATION 10: 0.000000009758 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.026568878367 CP-SCF ITERATION 2: 0.009584569490 CP-SCF ITERATION 3: 0.000334575365 CP-SCF ITERATION 4: 0.000028903435 CP-SCF ITERATION 5: 0.000002628768 CP-SCF ITERATION 6: 0.000000410868 CP-SCF ITERATION 7: 0.000000089744 CP-SCF ITERATION 8: 0.000000030736 CP-SCF ITERATION 9: 0.000000009519 ... done ( 2288.5 sec) Forming perturbed density Hessian contributions ... done ( 4.5 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 4.4 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 501.7 sec) Exchange-correlation Hessian ... done ( 81.5 sec) Dipol derivatives ... done ( 10.9 sec) Total SCF Hessian time: 0 days 1 hours 5 min 4 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3070.1 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 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: -125.04 cm**-1 ***imaginary mode*** 7: -10.13 cm**-1 ***imaginary mode*** 8: 15.20 cm**-1 9: 62.83 cm**-1 10: 105.78 cm**-1 11: 113.65 cm**-1 12: 115.37 cm**-1 13: 128.24 cm**-1 14: 133.33 cm**-1 15: 146.48 cm**-1 16: 170.23 cm**-1 17: 182.89 cm**-1 18: 185.57 cm**-1 19: 193.37 cm**-1 20: 198.83 cm**-1 21: 203.48 cm**-1 22: 214.06 cm**-1 23: 226.43 cm**-1 24: 243.47 cm**-1 25: 244.60 cm**-1 26: 256.00 cm**-1 27: 265.65 cm**-1 28: 270.02 cm**-1 29: 274.13 cm**-1 30: 277.76 cm**-1 31: 298.05 cm**-1 32: 299.85 cm**-1 33: 310.72 cm**-1 34: 327.80 cm**-1 35: 338.14 cm**-1 36: 374.59 cm**-1 37: 381.40 cm**-1 38: 403.49 cm**-1 39: 404.08 cm**-1 40: 408.54 cm**-1 41: 415.61 cm**-1 42: 429.56 cm**-1 43: 434.85 cm**-1 44: 451.63 cm**-1 45: 464.49 cm**-1 46: 469.50 cm**-1 47: 472.71 cm**-1 48: 493.50 cm**-1 49: 500.70 cm**-1 50: 520.59 cm**-1 51: 579.33 cm**-1 52: 582.53 cm**-1 53: 716.05 cm**-1 54: 746.80 cm**-1 55: 762.92 cm**-1 56: 771.36 cm**-1 57: 819.44 cm**-1 58: 856.85 cm**-1 59: 859.97 cm**-1 60: 869.81 cm**-1 61: 881.64 cm**-1 62: 918.00 cm**-1 63: 936.17 cm**-1 64: 952.16 cm**-1 65: 960.64 cm**-1 66: 972.57 cm**-1 67: 980.73 cm**-1 68: 988.60 cm**-1 69: 994.34 cm**-1 70: 1019.13 cm**-1 71: 1019.36 cm**-1 72: 1020.72 cm**-1 73: 1023.83 cm**-1 74: 1035.02 cm**-1 75: 1054.56 cm**-1 76: 1062.94 cm**-1 77: 1071.45 cm**-1 78: 1085.86 cm**-1 79: 1095.60 cm**-1 80: 1112.59 cm**-1 81: 1121.03 cm**-1 82: 1124.87 cm**-1 83: 1140.06 cm**-1 84: 1144.37 cm**-1 85: 1148.62 cm**-1 86: 1148.90 cm**-1 87: 1166.14 cm**-1 88: 1179.99 cm**-1 89: 1207.82 cm**-1 90: 1222.11 cm**-1 91: 1228.09 cm**-1 92: 1234.72 cm**-1 93: 1259.08 cm**-1 94: 1275.56 cm**-1 95: 1281.46 cm**-1 96: 1288.02 cm**-1 97: 1291.85 cm**-1 98: 1307.64 cm**-1 99: 1321.29 cm**-1 100: 1325.56 cm**-1 101: 1334.90 cm**-1 102: 1343.21 cm**-1 103: 1354.40 cm**-1 104: 1365.32 cm**-1 105: 1371.56 cm**-1 106: 1373.79 cm**-1 107: 1378.01 cm**-1 108: 1389.04 cm**-1 109: 1389.26 cm**-1 110: 1394.00 cm**-1 111: 1399.56 cm**-1 112: 1404.80 cm**-1 113: 1408.27 cm**-1 114: 1412.81 cm**-1 115: 1414.85 cm**-1 116: 1416.92 cm**-1 117: 1419.11 cm**-1 118: 1419.52 cm**-1 119: 1420.90 cm**-1 120: 1424.15 cm**-1 121: 1426.84 cm**-1 122: 1427.56 cm**-1 123: 1429.72 cm**-1 124: 1433.49 cm**-1 125: 1437.20 cm**-1 126: 1439.91 cm**-1 127: 1444.75 cm**-1 128: 1448.47 cm**-1 129: 1453.25 cm**-1 130: 1453.70 cm**-1 131: 1454.66 cm**-1 132: 1457.11 cm**-1 133: 1460.50 cm**-1 134: 1460.82 cm**-1 135: 1463.01 cm**-1 136: 1465.70 cm**-1 137: 1469.76 cm**-1 138: 2376.79 cm**-1 139: 2979.04 cm**-1 140: 2980.33 cm**-1 141: 2990.41 cm**-1 142: 2991.19 cm**-1 143: 2991.67 cm**-1 144: 2992.58 cm**-1 145: 2994.83 cm**-1 146: 2996.35 cm**-1 147: 2997.29 cm**-1 148: 2999.88 cm**-1 149: 3031.26 cm**-1 150: 3033.61 cm**-1 151: 3040.47 cm**-1 152: 3043.10 cm**-1 153: 3047.83 cm**-1 154: 3089.20 cm**-1 155: 3092.32 cm**-1 156: 3108.99 cm**-1 157: 3111.17 cm**-1 158: 3114.22 cm**-1 159: 3118.09 cm**-1 160: 3119.97 cm**-1 161: 3120.76 cm**-1 162: 3121.88 cm**-1 163: 3123.01 cm**-1 164: 3123.41 cm**-1 165: 3128.37 cm**-1 166: 3138.93 cm**-1 167: 3143.74 cm**-1 168: 3145.25 cm**-1 169: 3147.44 cm**-1 170: 3169.36 cm**-1 171: 3171.17 cm**-1 172: 3172.09 cm**-1 173: 3177.00 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 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0.000682 0.001480 0.000049 139 -0.000012 0.000026 0.001786 -0.000880 -0.001981 -0.000057 140 -0.000096 0.000170 0.016332 -0.008018 -0.017980 -0.000693 141 0.000016 0.000006 -0.000056 -0.000046 -0.000100 -0.000023 142 0.000137 0.000063 -0.000416 -0.001279 -0.004412 -0.000408 143 -0.000005 -0.000007 0.000063 0.000204 0.000630 0.000017 144 -0.000037 -0.000027 -0.000533 -0.000109 -0.000423 -0.000002 145 0.000152 0.000083 0.000641 -0.000046 0.000294 0.000065 146 0.000480 0.000261 0.002239 0.000337 0.002477 0.000235 147 0.000377 0.000104 0.000022 -0.000102 0.001777 0.000356 148 0.001013 0.000267 0.000157 -0.000548 0.005359 0.001270 149 -0.000100 -0.000025 -0.000025 -0.000114 -0.000709 -0.000069 150 0.001207 0.000331 -0.000100 -0.002678 0.003354 0.001957 151 0.001673 0.000442 -0.000072 -0.002710 0.003943 0.001891 152 0.004555 0.001213 -0.000321 -0.008824 0.010864 0.006078 153 -0.000408 -0.000316 -0.000180 0.005803 -0.011797 -0.005711 154 0.000030 0.000007 0.000066 0.000065 0.000669 0.000111 155 0.000318 0.000258 0.000134 -0.004829 0.009826 0.004825 156 0.000519 0.000279 0.000281 -0.009005 0.019282 0.009527 157 0.000637 0.000363 0.000331 -0.012691 0.025942 0.013284 158 0.001404 0.000776 0.001021 -0.022686 0.053811 0.025080 159 0.000016 -0.000118 0.000077 -0.000079 0.000087 0.000020 160 0.000128 0.000066 0.000088 -0.000070 0.000058 -0.000077 161 0.000002 -0.000049 0.000002 0.000007 0.000028 0.000016 162 0.026756 -0.089907 0.000272 -0.000425 0.000209 0.000029 163 0.090328 0.027145 0.000376 -0.000177 -0.000158 -0.000206 164 0.005671 -0.008795 0.000003 -0.000063 0.000017 0.000055 165 -0.483540 0.215489 -0.003047 0.002402 -0.000220 0.001059 166 -0.517360 0.244866 -0.003094 0.002706 -0.000327 0.001272 167 0.190758 -0.088337 0.001083 -0.000949 0.000058 -0.000384 168 -0.060174 0.719672 -0.001137 0.003216 -0.001960 -0.001001 169 0.023235 -0.166782 0.000316 -0.000718 0.000423 0.000173 170 -0.029782 0.350464 -0.000561 0.001511 -0.000970 -0.000423 171 0.224097 0.142467 0.000792 -0.000215 -0.000608 -0.000476 172 -0.587939 -0.404208 -0.001912 0.000456 0.001643 0.001286 173 -0.228447 -0.156826 -0.000749 0.000136 0.000538 0.000525 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 15.20 3.949778 ( -1.478019 -1.234561 -0.491015) 9: 62.83 0.121959 ( -0.097190 0.097972 -0.320803) 10: 105.78 3.774176 ( -1.155316 1.357333 -0.772700) 11: 113.65 2.926104 ( 1.576189 0.455577 -0.483924) 12: 115.37 5.395190 ( -0.415205 1.381688 1.820366) 13: 128.24 4.586663 ( -0.901023 1.559736 -1.158466) 14: 133.33 5.142816 ( -1.722384 -1.442684 -0.308016) 15: 146.48 0.758701 ( -0.616982 -0.483510 -0.379804) 16: 170.23 3.805836 ( -1.216707 1.524921 0.008646) 17: 182.89 0.793040 ( 0.564841 -0.682588 -0.089817) 18: 185.57 7.057297 ( 2.281591 1.334283 0.267079) 19: 193.37 0.361140 ( 0.451647 -0.322696 0.230265) 20: 198.83 0.028930 ( 0.056112 -0.089917 0.133028) 21: 203.48 18.622010 ( -2.612828 3.434001 0.052754) 22: 214.06 5.610517 ( 1.321935 -1.946881 0.269551) 23: 226.43 9.730544 ( -1.300097 2.450171 1.427218) 24: 243.47 84.576075 ( 8.786678 -2.710210 -0.158536) 25: 244.60 83.108498 ( 1.570129 8.979335 -0.121392) 26: 256.00 0.018750 ( 0.046231 -0.013429 0.128188) 27: 265.65 45.125485 ( -5.784594 -3.409819 -0.192587) 28: 270.02 10.865284 ( 2.101483 2.539287 0.032793) 29: 274.13 3.517448 ( 1.789013 -0.324880 0.459709) 30: 277.76 10.654632 ( -1.635720 -2.784306 0.476124) 31: 298.05 2.037206 ( 1.064727 0.728108 0.611083) 32: 299.85 0.285114 ( 0.199151 0.014524 0.495219) 33: 310.72 1.007193 ( -0.468083 -0.320908 0.827714) 34: 327.80 4.528606 ( -1.359062 1.552738 -0.520154) 35: 338.14 0.699140 ( -0.301327 0.366563 0.688458) 36: 374.59 2.229813 ( 0.875761 -1.116727 -0.464519) 37: 381.40 1.145333 ( -0.855987 -0.642252 -0.011434) 38: 403.49 2.527676 ( 1.184114 -1.053785 0.122830) 39: 404.08 11.034396 ( 2.715497 1.912896 0.036075) 40: 408.54 3.598161 ( 1.098293 1.490425 0.412974) 41: 415.61 7.436070 ( -1.382926 2.303896 -0.464383) 42: 429.56 0.636760 ( 0.048450 0.229397 0.762751) 43: 434.85 0.135519 ( -0.155528 -0.320163 0.093945) 44: 451.63 22.994383 ( 3.129878 -3.531399 -0.852920) 45: 464.49 5.833531 ( -1.834715 -1.569303 0.068123) 46: 469.50 70.838010 ( -6.229604 -5.657283 0.158715) 47: 472.71 5.194928 ( -1.938920 0.504201 -1.086875) 48: 493.50 5.699255 ( 1.832401 1.530191 0.008778) 49: 500.70 1.187086 ( 0.587625 -0.591455 -0.701402) 50: 520.59 12.540140 ( 2.244971 -2.615031 0.813547) 51: 579.33 21.472452 ( -2.859669 3.190612 1.764863) 52: 582.53 0.522590 ( 0.598312 0.399761 -0.069310) 53: 716.05 31.269635 ( -3.758340 4.138713 0.124774) 54: 746.80 69.634106 ( 0.719188 -0.815277 -8.273584) 55: 762.92 56.587831 ( -0.270965 0.334280 -7.510171) 56: 771.36 0.012660 ( 0.019492 0.009891 0.110372) 57: 819.44 135.576960 ( -8.784816 -7.642207 0.025465) 58: 856.85 1.042340 ( 0.648632 -0.697809 0.366986) 59: 859.97 1.069779 ( -0.347264 0.320441 -0.920056) 60: 869.81 0.515399 ( 0.490390 0.523366 0.031704) 61: 881.64 3.004998 ( -1.307385 -1.133067 0.109098) 62: 918.00 46.992275 ( 4.466134 -5.200344 0.048387) 63: 936.17 0.033030 ( 0.051127 0.166844 -0.050783) 64: 952.16 5.962439 ( 1.592846 -1.850733 0.008206) 65: 960.64 0.029184 ( -0.056032 -0.161313 0.004738) 66: 972.57 0.975184 ( 0.194613 0.002704 -0.968144) 67: 980.73 4.148168 ( 0.921325 -1.168192 -1.390919) 68: 988.60 112.199623 ( 6.831760 -8.087684 0.340646) 69: 994.34 12.780997 ( 2.932210 2.044428 -0.058765) 70: 1019.13 94.593207 ( -6.807863 6.505587 2.433832) 71: 1019.36 51.025627 ( 3.092328 -6.362708 -0.989486) 72: 1020.72 15.604883 ( 3.937002 -0.104283 0.306630) 73: 1023.83 56.538439 ( -5.403073 -5.228502 -0.089519) 74: 1035.02 12.162226 ( -2.097956 2.268266 1.617337) 75: 1054.56 48.109892 ( -5.200103 -4.589684 0.060202) 76: 1062.94 23.372497 ( 0.420766 -0.537899 4.786034) 77: 1071.45 3.589588 ( 1.264150 -1.410744 0.036247) 78: 1085.86 3.273093 ( -1.028689 1.265109 -0.783831) 79: 1095.60 18.147795 ( -3.181492 -2.833002 -0.002626) 80: 1112.59 0.008790 ( 0.013840 -0.030429 0.087591) 81: 1121.03 0.087315 ( 0.267841 0.088486 0.088016) 82: 1124.87 0.648940 ( 0.499569 0.517996 -0.362010) 83: 1140.06 48.996493 ( -1.487320 1.840958 -6.587507) 84: 1144.37 1.883954 ( 1.081411 0.816896 0.217219) 85: 1148.62 3.702869 ( 1.199584 0.649367 1.357273) 86: 1148.90 17.094352 ( 0.377587 -1.072481 3.975118) 87: 1166.14 31.230981 ( -1.943138 2.347593 -4.684443) 88: 1179.99 25.680911 ( -3.904888 -3.220087 -0.252590) 89: 1207.82 9.596872 ( 1.466342 -1.654423 2.170161) 90: 1222.11 6.172134 ( -0.043262 0.279038 2.468279) 91: 1228.09 1.843155 ( -1.082069 -0.771074 0.278797) 92: 1234.72 14.693803 ( 2.353415 -2.838880 -1.046900) 93: 1259.08 13.901106 ( -2.833437 -2.421215 0.102281) 94: 1275.56 0.788744 ( 0.640696 0.604961 -0.110792) 95: 1281.46 1.318394 ( -0.901507 -0.704003 0.100292) 96: 1288.02 1.568772 ( 0.754205 -0.717432 -0.696590) 97: 1291.85 3.711319 ( -1.472347 -1.234344 0.141090) 98: 1307.64 32.606409 ( -1.203403 1.731350 5.306662) 99: 1321.29 5.624732 ( 1.879057 1.417528 -0.290673) 100: 1325.56 7.353036 ( 2.069711 1.751179 0.052002) 101: 1334.90 9.886951 ( -1.413423 1.656324 -2.268431) 102: 1343.21 38.637252 ( -1.901486 2.324942 5.442081) 103: 1354.40 6.230455 ( -0.409871 0.135209 2.458491) 104: 1365.32 1.772125 ( 0.813196 1.047389 -0.117524) 105: 1371.56 9.124305 ( 2.705605 1.320686 0.244526) 106: 1373.79 45.396452 ( 3.811786 -5.183283 2.000078) 107: 1378.01 1.608059 ( 1.219178 -0.199805 0.285905) 108: 1389.04 26.489607 ( -5.097227 0.586523 -0.404818) 109: 1389.26 26.368897 ( 0.635631 5.095395 -0.042644) 110: 1394.00 3.219832 ( 1.000417 -1.388152 -0.540398) 111: 1399.56 6.874853 ( 2.030250 1.658538 -0.046768) 112: 1404.80 2.284057 ( 1.110803 -1.015511 -0.137522) 113: 1408.27 9.784709 ( 2.080419 2.333011 0.116717) 114: 1412.81 0.146418 ( -0.253229 0.266266 -0.106749) 115: 1414.85 4.564759 ( 2.119900 -0.230259 -0.133271) 116: 1416.92 47.017382 ( 4.073321 -5.435951 -0.935882) 117: 1419.11 14.081115 ( -3.183578 -1.985482 -0.061674) 118: 1419.52 1.350697 ( 0.871200 0.679919 0.359748) 119: 1420.90 2.838953 ( -0.680017 0.972639 -1.196036) 120: 1424.15 1.622166 ( 0.959515 -0.837517 0.007894) 121: 1426.84 18.929176 ( 2.126615 1.801555 3.340821) 122: 1427.56 18.508583 ( -1.293150 -1.502895 3.818069) 123: 1429.72 6.100671 ( 1.765619 1.693032 -0.341910) 124: 1433.49 0.113365 ( -0.137172 0.225112 0.209461) 125: 1437.20 30.070579 ( 0.213083 -0.274617 5.472637) 126: 1439.91 0.172560 ( -0.034846 -0.354619 0.213520) 127: 1444.75 7.534676 ( -1.640522 1.800471 -1.265570) 128: 1448.47 3.290433 ( -1.200456 -1.250447 0.534528) 129: 1453.25 3.240933 ( 1.362709 -1.162530 -0.180230) 130: 1453.70 55.821857 ( -6.423328 -3.773203 -0.570660) 131: 1454.66 37.132287 ( 2.850713 -5.197826 1.410082) 132: 1457.11 30.927754 ( -2.177089 2.211367 4.614964) 133: 1460.50 6.552319 ( 0.036878 -2.557719 0.095049) 134: 1460.82 42.818114 ( 4.534284 4.594948 -1.069970) 135: 1463.01 24.159812 ( -2.407995 2.324173 -3.599943) 136: 1465.70 5.996485 ( 2.258525 -0.436503 0.839653) 137: 1469.76 47.997354 ( -0.078980 -0.439030 -6.913636) 138: 2376.79 140.480338 ( 1.063771 0.254000 -11.801873) 139: 2979.04 89.698603 ( 7.217689 6.131990 -0.047637) 140: 2980.33 126.454396 ( 6.576361 -7.889780 -4.577907) 141: 2990.41 28.991613 ( -2.596921 -3.070531 -3.580427) 142: 2991.19 30.765031 ( -2.736084 -2.140464 4.324036) 143: 2991.67 70.325419 ( -2.559800 -7.964697 -0.580043) 144: 2992.58 111.473241 ( -9.834779 3.833421 0.235059) 145: 2994.83 82.767263 ( 2.933532 7.972076 -3.256940) 146: 2996.35 130.728807 ( -0.399086 -10.621113 4.214438) 147: 2997.29 114.209330 ( -9.615668 -1.949641 -4.236409) 148: 2999.88 69.246036 ( -7.974163 -1.490796 -1.853725) 149: 3031.26 86.537998 ( 5.943910 7.074241 1.078448) 150: 3033.61 54.522412 ( 6.517520 3.128805 -1.501640) 151: 3040.47 5.783304 ( -0.116336 -0.047734 2.401560) 152: 3043.10 28.799897 ( 3.202828 -3.741498 -2.131427) 153: 3047.83 34.797078 ( 3.879858 -4.424916 -0.404840) 154: 3089.20 11.043893 ( 0.501752 -0.588961 3.231913) 155: 3092.32 15.616958 ( -2.129327 2.461019 -2.241944) 156: 3108.99 7.873640 ( -1.870839 0.192466 2.082440) 157: 3111.17 8.042805 ( -0.146289 -1.843329 -2.150243) 158: 3114.22 1.214346 ( 0.893434 0.637000 -0.101747) 159: 3118.09 4.723398 ( 0.906287 -0.793215 -1.809103) 160: 3119.97 9.342769 ( -2.463473 -1.634938 0.775273) 161: 3120.76 20.246915 ( 2.829503 0.806304 3.404512) 162: 3121.88 8.845163 ( 0.695219 -2.007797 -2.081006) 163: 3123.01 5.173506 ( 0.321299 2.192864 0.511489) 164: 3123.41 45.297869 ( 0.738709 1.055132 -6.605973) 165: 3128.37 14.701768 ( -0.035743 -0.226207 3.827443) 166: 3138.93 7.069939 ( 0.250309 -0.607433 -2.576492) 167: 3143.74 5.810944 ( 0.534043 -0.246390 -2.337741) 168: 3145.25 9.533567 ( -0.861738 -2.959384 -0.181721) 169: 3147.44 10.932643 ( 3.127805 -0.988914 0.414160) 170: 3169.36 9.686344 ( 0.567637 -2.988911 0.656157) 171: 3171.17 15.536154 ( 1.322282 3.691948 -0.396544) 172: 3172.09 15.171968 ( -3.848845 0.164668 -0.575541) 173: 3177.00 13.468972 ( 2.908929 -2.228744 -0.199509) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 166 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 369.34 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. 15.20 E(vib) ... 0.57 freq. 62.83 E(vib) ... 0.51 freq. 105.78 E(vib) ... 0.45 freq. 113.65 E(vib) ... 0.44 freq. 115.37 E(vib) ... 0.44 freq. 128.24 E(vib) ... 0.43 freq. 133.33 E(vib) ... 0.42 freq. 146.48 E(vib) ... 0.41 freq. 170.23 E(vib) ... 0.38 freq. 182.89 E(vib) ... 0.37 freq. 185.57 E(vib) ... 0.37 freq. 193.37 E(vib) ... 0.36 freq. 198.83 E(vib) ... 0.35 freq. 203.48 E(vib) ... 0.35 freq. 214.06 E(vib) ... 0.34 freq. 226.43 E(vib) ... 0.33 freq. 243.47 E(vib) ... 0.31 freq. 244.60 E(vib) ... 0.31 freq. 256.00 E(vib) ... 0.30 freq. 265.65 E(vib) ... 0.29 freq. 270.02 E(vib) ... 0.29 freq. 274.13 E(vib) ... 0.28 freq. 277.76 E(vib) ... 0.28 freq. 298.05 E(vib) ... 0.27 freq. 299.85 E(vib) ... 0.26 freq. 310.72 E(vib) ... 0.26 freq. 327.80 E(vib) ... 0.24 freq. 338.14 E(vib) ... 0.24 freq. 374.59 E(vib) ... 0.21 freq. 381.40 E(vib) ... 0.21 freq. 403.49 E(vib) ... 0.19 freq. 404.08 E(vib) ... 0.19 freq. 408.54 E(vib) ... 0.19 freq. 415.61 E(vib) ... 0.18 freq. 429.56 E(vib) ... 0.18 freq. 434.85 E(vib) ... 0.17 freq. 451.63 E(vib) ... 0.16 freq. 464.49 E(vib) ... 0.16 freq. 469.50 E(vib) ... 0.16 freq. 472.71 E(vib) ... 0.15 freq. 493.50 E(vib) ... 0.14 freq. 500.70 E(vib) ... 0.14 freq. 520.59 E(vib) ... 0.13 freq. 579.33 E(vib) ... 0.11 freq. 582.53 E(vib) ... 0.11 freq. 716.05 E(vib) ... 0.07 freq. 746.80 E(vib) ... 0.06 freq. 762.92 E(vib) ... 0.06 freq. 771.36 E(vib) ... 0.05 freq. 819.44 E(vib) ... 0.05 freq. 856.85 E(vib) ... 0.04 freq. 859.97 E(vib) ... 0.04 freq. 869.81 E(vib) ... 0.04 freq. 881.64 E(vib) ... 0.04 freq. 918.00 E(vib) ... 0.03 freq. 936.17 E(vib) ... 0.03 freq. 952.16 E(vib) ... 0.03 freq. 960.64 E(vib) ... 0.03 freq. 972.57 E(vib) ... 0.03 freq. 980.73 E(vib) ... 0.02 freq. 988.60 E(vib) ... 0.02 freq. 994.34 E(vib) ... 0.02 freq. 1019.13 E(vib) ... 0.02 freq. 1019.36 E(vib) ... 0.02 freq. 1020.72 E(vib) ... 0.02 freq. 1023.83 E(vib) ... 0.02 freq. 1035.02 E(vib) ... 0.02 freq. 1054.56 E(vib) ... 0.02 freq. 1062.94 E(vib) ... 0.02 freq. 1071.45 E(vib) ... 0.02 freq. 1085.86 E(vib) ... 0.02 freq. 1095.60 E(vib) ... 0.02 freq. 1112.59 E(vib) ... 0.01 freq. 1121.03 E(vib) ... 0.01 freq. 1124.87 E(vib) ... 0.01 freq. 1140.06 E(vib) ... 0.01 freq. 1144.37 E(vib) ... 0.01 freq. 1148.62 E(vib) ... 0.01 freq. 1148.90 E(vib) ... 0.01 freq. 1166.14 E(vib) ... 0.01 freq. 1179.99 E(vib) ... 0.01 freq. 1207.82 E(vib) ... 0.01 freq. 1222.11 E(vib) ... 0.01 freq. 1228.09 E(vib) ... 0.01 freq. 1234.72 E(vib) ... 0.01 freq. 1259.08 E(vib) ... 0.01 freq. 1275.56 E(vib) ... 0.01 freq. 1281.46 E(vib) ... 0.01 freq. 1288.02 E(vib) ... 0.01 freq. 1291.85 E(vib) ... 0.01 freq. 1307.64 E(vib) ... 0.01 freq. 1321.29 E(vib) ... 0.01 freq. 1325.56 E(vib) ... 0.01 freq. 1334.90 E(vib) ... 0.01 freq. 1343.21 E(vib) ... 0.01 freq. 1354.40 E(vib) ... 0.01 freq. 1365.32 E(vib) ... 0.01 freq. 1371.56 E(vib) ... 0.01 freq. 1373.79 E(vib) ... 0.01 freq. 1378.01 E(vib) ... 0.01 freq. 1389.04 E(vib) ... 0.00 freq. 1389.26 E(vib) ... 0.00 freq. 1394.00 E(vib) ... 0.00 freq. 1399.56 E(vib) ... 0.00 freq. 1404.80 E(vib) ... 0.00 freq. 1408.27 E(vib) ... 0.00 freq. 1412.81 E(vib) ... 0.00 freq. 1414.85 E(vib) ... 0.00 freq. 1416.92 E(vib) ... 0.00 freq. 1419.11 E(vib) ... 0.00 freq. 1419.52 E(vib) ... 0.00 freq. 1420.90 E(vib) ... 0.00 freq. 1424.15 E(vib) ... 0.00 freq. 1426.84 E(vib) ... 0.00 freq. 1427.56 E(vib) ... 0.00 freq. 1429.72 E(vib) ... 0.00 freq. 1433.49 E(vib) ... 0.00 freq. 1437.20 E(vib) ... 0.00 freq. 1439.91 E(vib) ... 0.00 freq. 1444.75 E(vib) ... 0.00 freq. 1448.47 E(vib) ... 0.00 freq. 1453.25 E(vib) ... 0.00 freq. 1453.70 E(vib) ... 0.00 freq. 1454.66 E(vib) ... 0.00 freq. 1457.11 E(vib) ... 0.00 freq. 1460.50 E(vib) ... 0.00 freq. 1460.82 E(vib) ... 0.00 freq. 1463.01 E(vib) ... 0.00 freq. 1465.70 E(vib) ... 0.00 freq. 1469.76 E(vib) ... 0.00 freq. 2376.79 E(vib) ... 0.00 freq. 2979.04 E(vib) ... 0.00 freq. 2980.33 E(vib) ... 0.00 freq. 2990.41 E(vib) ... 0.00 freq. 2991.19 E(vib) ... 0.00 freq. 2991.67 E(vib) ... 0.00 freq. 2992.58 E(vib) ... 0.00 freq. 2994.83 E(vib) ... 0.00 freq. 2996.35 E(vib) ... 0.00 freq. 2997.29 E(vib) ... 0.00 freq. 2999.88 E(vib) ... 0.00 freq. 3031.26 E(vib) ... 0.00 freq. 3033.61 E(vib) ... 0.00 freq. 3040.47 E(vib) ... 0.00 freq. 3043.10 E(vib) ... 0.00 freq. 3047.83 E(vib) ... 0.00 freq. 3089.20 E(vib) ... 0.00 freq. 3092.32 E(vib) ... 0.00 freq. 3108.99 E(vib) ... 0.00 freq. 3111.17 E(vib) ... 0.00 freq. 3114.22 E(vib) ... 0.00 freq. 3118.09 E(vib) ... 0.00 freq. 3119.97 E(vib) ... 0.00 freq. 3120.76 E(vib) ... 0.00 freq. 3121.88 E(vib) ... 0.00 freq. 3123.01 E(vib) ... 0.00 freq. 3123.41 E(vib) ... 0.00 freq. 3128.37 E(vib) ... 0.00 freq. 3138.93 E(vib) ... 0.00 freq. 3143.74 E(vib) ... 0.00 freq. 3145.25 E(vib) ... 0.00 freq. 3147.44 E(vib) ... 0.00 freq. 3169.36 E(vib) ... 0.00 freq. 3171.17 E(vib) ... 0.00 freq. 3172.09 E(vib) ... 0.00 freq. 3177.00 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 ... -2240.73794719 Eh Zero point energy ... 0.51755211 Eh 324.77 kcal/mol Thermal vibrational correction ... 0.02208034 Eh 13.86 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 -2240.19548219 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02491289 Eh 15.63 kcal/mol Non-thermal (ZPE) correction 0.51755211 Eh 324.77 kcal/mol ----------------------------------------------------------------------- Total correction 0.54246500 Eh 340.40 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2240.19548219 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2240.19453798 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.009286 0.008842 0.007950 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 ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.03792322 Eh 23.80 kcal/mol Rotational entropy ... 0.01623431 Eh 10.19 kcal/mol Translational entropy ... 0.02072167 Eh 13.00 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07657094 Eh 48.05 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2240.19453798 Eh Total entropy correction ... -0.07657094 Eh -48.05 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2240.27110892 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.46683827 Eh 292.94 kcal/mol Timings for individual modules: Sum of individual times ... 4103.009 sec (= 68.383 min) GTO integral calculation ... 1.973 sec (= 0.033 min) 0.0 % SCF iterations ... 195.014 sec (= 3.250 min) 4.8 % Analytical frequency calculation... 3906.022 sec (= 65.100 min) 95.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 8 minutes 28 seconds 269 msec