***************** * 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 = 006_Freq_OH+.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMC,N3)]++H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "006_Opt_OH+.gbw" | 12> | 13> * xyz 2 3 | 14> Fe 0.00933176196161 0.00718108357466 -0.02623367283602 newGTO "def2-TZVPP" end | 15> O -0.02980476349119 0.06162852375634 1.72636739133336 newGTO "def2-TZVP" end | 16> H 0.50245090819705 -0.56930834626381 2.2234739421074 newGTO "def2-TZVP" end | 17> N 2.10728336406555 0.01110443781244 0.13218903010211 newGTO "def2-TZVP" end | 18> N 0.23632250657684 2.13516654043921 -0.02291841796519 newGTO "def2-TZVP" end | 19> N -2.12528081978338 0.084400219101 0.0017220255645 newGTO "def2-TZVP" end | 20> N -0.28296784150709 -2.06997649523739 0.1549472977521 newGTO "def2-TZVP" end | 21> N 0.01624816548934 -0.01855408631371 -1.83385022382602 newGTO "def2-TZVP" end | 22> C 2.78708380296787 0.04544517165708 -1.17621531870447 | 23> C -2.53848720131808 0.97192336222438 1.11763073839255 | 24> C -2.06102695804017 2.40561279751456 1.02587982341532 | 25> C -0.5730708701513 2.67722134882845 1.09747435934818 | 26> C -0.11421275682112 2.8223329443605 -1.27807224793404 | 27> C 2.66413088777415 -1.11353521548167 0.9185981383661 | 28> C 2.18454519534382 -2.48805293668248 0.52392295473337 | 29> C 0.76114484330729 -2.76890059317793 0.93826740903815 | 30> C -1.55863772389319 -2.15598879054345 0.90327228446155 | 31> C -2.6031070824609 -1.30321497938607 0.25723765081456 | 32> C 2.3788452142573 1.26619829000242 0.87028506035161 | 33> C 1.67901037687731 2.41640419336225 0.22019302749397 | 34> C -0.42174147540544 -2.75226984022108 -1.14539173213061 | 35> C -2.76395336122765 0.52511980119098 -1.25039174694358 | 36> H 3.86787399499653 0.19726809120403 -1.01180581955358 | 37> H 2.64237689869709 -0.90400098912151 -1.70401723680246 | 38> H 2.4089866653761 0.86255991953752 -1.79884282380367 | 39> H 0.47836817848752 2.41596080560731 -2.10585320271597 | 40> H -1.1744975738476 2.71163396756277 -1.51755236889605 | 41> H 0.10920791174756 3.8972683962786 -1.16522878015198 | 42> H -1.1820589243337 -2.26774727263829 -1.76548764386995 | 43> H 0.53488482562316 -2.74653983444624 -1.67934591098746 | 44> H -0.72102167741793 -3.79954913859169 -0.9683378943666 | 45> H -3.85906518158509 0.47119027737892 -1.12647789557425 | 46> H -2.49337296766919 1.55428849708715 -1.49741722513838 | 47> H -2.46275611010586 -0.1294023836405 -2.07618174726801 | 48> H -3.64242666760749 0.97222868248767 1.12701429802521 | 49> H -2.19704332062506 0.51197901973814 2.05207107560629 | 50> H -2.49748934429073 2.91901077869505 1.89882164222225 | 51> H -2.50820864630506 2.91103274065367 0.15677754696417 | 52> H -0.4180168305229 3.77031729013581 1.09847144479502 | 53> H -0.15241866224903 2.28073475513299 2.02904397548275 | 54> H 1.77347631564244 3.31339914096338 0.85152929233145 | 55> H 2.14769082208197 2.656539010707 -0.74134039776466 | 56> H 3.46668833495603 1.44893538210148 0.88269929080875 | 57> H 2.04693582455584 1.13383300405856 1.90555412179896 | 58> H 3.76261645417353 -1.05327561650615 0.83349790503396 | 59> H 2.42834435391265 -0.93338017867014 1.9780284628432 | 60> H 2.81684112505133 -3.20877749162589 1.06526491609065 | 61> H 2.35485947514698 -2.69728920423067 -0.54353053673186 | 62> H 0.54853208163572 -3.84893957330261 0.86565441492421 | 63> H 0.62898380333548 -2.50205124322063 1.99769525574476 | 64> H -1.89496390705913 -3.2064113633849 0.9263565350793 | 65> H -1.37223403990508 -1.83935649631972 1.93458262856497 | 66> H -3.50216540117634 -1.26866358229553 0.89150241052972 | 67> H -2.91120500202701 -1.73614650276582 -0.70178886774691 | 68> N 0.34130091994678 -0.39670860981383 -2.91096216777856 | 69> N 0.63919849381091 -0.72425063607437 -3.96930378822752 | 70> * | 71> | 72> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.009332 0.007181 -0.026234 O -0.029805 0.061629 1.726367 H 0.502451 -0.569308 2.223474 N 2.107283 0.011104 0.132189 N 0.236323 2.135167 -0.022918 N -2.125281 0.084400 0.001722 N -0.282968 -2.069976 0.154947 N 0.016248 -0.018554 -1.833850 C 2.787084 0.045445 -1.176215 C -2.538487 0.971923 1.117631 C -2.061027 2.405613 1.025880 C -0.573071 2.677221 1.097474 C -0.114213 2.822333 -1.278072 C 2.664131 -1.113535 0.918598 C 2.184545 -2.488053 0.523923 C 0.761145 -2.768901 0.938267 C -1.558638 -2.155989 0.903272 C -2.603107 -1.303215 0.257238 C 2.378845 1.266198 0.870285 C 1.679010 2.416404 0.220193 C -0.421741 -2.752270 -1.145392 C -2.763953 0.525120 -1.250392 H 3.867874 0.197268 -1.011806 H 2.642377 -0.904001 -1.704017 H 2.408987 0.862560 -1.798843 H 0.478368 2.415961 -2.105853 H -1.174498 2.711634 -1.517552 H 0.109208 3.897268 -1.165229 H -1.182059 -2.267747 -1.765488 H 0.534885 -2.746540 -1.679346 H -0.721022 -3.799549 -0.968338 H -3.859065 0.471190 -1.126478 H -2.493373 1.554288 -1.497417 H -2.462756 -0.129402 -2.076182 H -3.642427 0.972229 1.127014 H -2.197043 0.511979 2.052071 H -2.497489 2.919011 1.898822 H -2.508209 2.911033 0.156778 H -0.418017 3.770317 1.098471 H -0.152419 2.280735 2.029044 H 1.773476 3.313399 0.851529 H 2.147691 2.656539 -0.741340 H 3.466688 1.448935 0.882699 H 2.046936 1.133833 1.905554 H 3.762616 -1.053276 0.833498 H 2.428344 -0.933380 1.978028 H 2.816841 -3.208777 1.065265 H 2.354859 -2.697289 -0.543531 H 0.548532 -3.848940 0.865654 H 0.628984 -2.502051 1.997695 H -1.894964 -3.206411 0.926357 H -1.372234 -1.839356 1.934583 H -3.502165 -1.268664 0.891502 H -2.911205 -1.736147 -0.701789 N 0.341301 -0.396709 -2.910962 N 0.639198 -0.724251 -3.969304 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.017634 0.013570 -0.049574 1 O 8.0000 0 15.999 -0.056323 0.116461 3.262362 2 H 1.0000 0 1.008 0.949495 -1.075837 4.201757 3 N 7.0000 0 14.007 3.982188 0.020984 0.249801 4 N 7.0000 0 14.007 0.446585 4.034880 -0.043310 5 N 7.0000 0 14.007 -4.016199 0.159493 0.003254 6 N 7.0000 0 14.007 -0.534732 -3.911689 0.292808 7 N 7.0000 0 14.007 0.030705 -0.035062 -3.465475 8 C 6.0000 0 12.011 5.266825 0.085879 -2.222725 9 C 6.0000 0 12.011 -4.797046 1.836669 2.112016 10 C 6.0000 0 12.011 -3.894777 4.545949 1.938632 11 C 6.0000 0 12.011 -1.082947 5.059215 2.073926 12 C 6.0000 0 12.011 -0.215831 5.333436 -2.415207 13 C 6.0000 0 12.011 5.034478 -2.104277 1.735899 14 C 6.0000 0 12.011 4.128192 -4.701739 0.990071 15 C 6.0000 0 12.011 1.438355 -5.232464 1.773068 16 C 6.0000 0 12.011 -2.945398 -4.074228 1.706937 17 C 6.0000 0 12.011 -4.919159 -2.462719 0.486109 18 C 6.0000 0 12.011 4.495366 2.392768 1.644600 19 C 6.0000 0 12.011 3.172870 4.566342 0.416105 20 C 6.0000 0 12.011 -0.796976 -5.201036 -2.164477 21 C 6.0000 0 12.011 -5.223115 0.992333 -2.362898 22 H 1.0000 0 1.008 7.309223 0.372783 -1.912036 23 H 1.0000 0 1.008 4.993369 -1.708314 -3.220126 24 H 1.0000 0 1.008 4.552325 1.630002 -3.399320 25 H 1.0000 0 1.008 0.903985 4.565504 -3.979486 26 H 1.0000 0 1.008 -2.219479 5.124246 -2.867758 27 H 1.0000 0 1.008 0.206373 7.364770 -2.201963 28 H 1.0000 0 1.008 -2.233768 -4.285421 -3.336288 29 H 1.0000 0 1.008 1.010786 -5.190208 -3.173504 30 H 1.0000 0 1.008 -1.362534 -7.180107 -1.829893 31 H 1.0000 0 1.008 -7.292576 0.890421 -2.128735 32 H 1.0000 0 1.008 -4.711792 2.937180 -2.829708 33 H 1.0000 0 1.008 -4.653935 -0.244535 -3.923415 34 H 1.0000 0 1.008 -6.883189 1.837246 2.129748 35 H 1.0000 0 1.008 -4.151810 0.967500 3.877852 36 H 1.0000 0 1.008 -4.719571 5.516131 3.588253 37 H 1.0000 0 1.008 -4.739827 5.501055 0.296267 38 H 1.0000 0 1.008 -0.789937 7.124867 2.075810 39 H 1.0000 0 1.008 -0.288030 4.309964 3.834337 40 H 1.0000 0 1.008 3.351385 6.261417 1.609157 41 H 1.0000 0 1.008 4.058547 5.020131 -1.400930 42 H 1.0000 0 1.008 6.551092 2.738091 1.668060 43 H 1.0000 0 1.008 3.868148 2.142634 3.600975 44 H 1.0000 0 1.008 7.110315 -1.990402 1.575083 45 H 1.0000 0 1.008 4.588906 -1.763833 3.737932 46 H 1.0000 0 1.008 5.323058 -6.063711 2.013059 47 H 1.0000 0 1.008 4.450039 -5.097138 -1.027124 48 H 1.0000 0 1.008 1.036575 -7.273442 1.635850 49 H 1.0000 0 1.008 1.188607 -4.728192 3.775097 50 H 1.0000 0 1.008 -3.580963 -6.059239 1.750560 51 H 1.0000 0 1.008 -2.593147 -3.475880 3.655831 52 H 1.0000 0 1.008 -6.618133 -2.397427 1.684695 53 H 1.0000 0 1.008 -5.501380 -3.280841 -1.326189 54 N 7.0000 0 14.007 0.644965 -0.749671 -5.500921 55 N 7.0000 0 14.007 1.207910 -1.368635 -7.500897 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.753883314675 0.00000000 0.00000000 H 2 1 0 0.963583082468 118.87261585 0.00000000 N 1 2 3 2.103928247418 86.95900014 310.06139838 N 1 2 3 2.140060254685 88.27800411 226.16580726 N 1 2 3 2.136191749378 87.90840994 132.08283578 N 1 2 3 2.105433259333 86.64846419 47.95454539 N 1 2 3 1.807812969037 178.56787772 172.33191530 C 4 1 2 1.474866049073 113.13242922 183.18101637 C 6 1 2 1.484482771435 108.03475427 36.42037639 C 10 6 1 1.513886360059 115.64847822 60.98824563 C 5 1 2 1.484661924158 107.84165402 323.85933094 C 5 1 2 1.473256180862 115.92782361 200.00756566 C 4 1 2 1.480990479369 114.42465050 58.37831928 C 14 4 1 1.508333485292 115.69104145 50.87782357 C 7 1 2 1.480627093504 114.41430200 301.43660887 C 7 1 2 1.481459432284 102.72628369 58.46548924 C 6 1 2 1.489658387391 106.80396489 278.35991369 C 4 1 2 1.481145558733 102.82232934 301.47607627 C 5 1 2 1.489814110366 106.89828970 81.66855114 C 7 1 2 1.475013194080 113.17580458 176.69386102 C 6 1 2 1.473066619178 115.65411494 159.94884835 H 9 4 1 1.103715598103 108.80842654 171.64739704 H 9 4 1 1.095884558295 110.25675372 290.74396164 H 9 4 1 1.094668427774 111.27002709 51.93437914 H 13 5 1 1.096134931998 109.98877020 303.13112164 H 13 5 1 1.092615616316 111.73833824 64.01972732 H 13 5 1 1.103692289162 108.60268079 183.68192069 H 21 7 1 1.094241144080 111.10830710 308.24431652 H 21 7 1 1.095570069829 110.18724301 69.36050399 H 21 7 1 1.103499265781 108.84870990 188.42230044 H 22 6 1 1.103418748792 108.67649939 177.02251641 H 22 6 1 1.092439261867 111.51070120 296.57290139 H 22 6 1 1.095923445846 110.03812916 57.54737092 H 10 6 1 1.103979388233 106.55257767 181.51726815 H 10 6 1 1.096043550987 107.65464038 296.84717068 H 11 10 6 1.102771200528 105.55058268 177.31449722 H 11 10 6 1.100345195007 110.77455455 64.75065727 H 12 5 1 1.104038715937 106.59476938 178.38281158 H 12 5 1 1.096344767260 107.45844793 63.19373289 H 20 5 1 1.100958322966 109.29708721 216.69804780 H 20 5 1 1.096299511132 108.19274811 100.84562484 H 19 4 1 1.103154392276 109.07328045 188.26839107 H 19 4 1 1.095201552905 108.24492781 71.05002717 H 14 4 1 1.103423675915 106.97114458 174.13459817 H 14 4 1 1.100201681175 107.84220652 287.98292118 H 15 14 4 1.101041845685 106.57482803 169.93566577 H 15 14 4 1.101019403100 112.19009575 55.21117914 H 16 7 1 1.103159567755 106.94292554 185.84212362 H 16 7 1 1.100482838774 108.06874421 71.97211357 H 17 7 1 1.103193439812 109.16979453 171.47507146 H 17 7 1 1.094807457503 108.20563199 288.67700696 H 18 6 1 1.100813991966 109.36385521 143.81435338 H 18 6 1 1.096396778215 107.93396112 259.49461341 N 8 1 2 1.186941564117 155.91666448 186.21963541 N 55 8 1 1.147220000286 177.76401162 196.97775315 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.314359135589 0.00000000 0.00000000 H 2 1 0 1.820908133143 118.87261585 0.00000000 N 1 2 3 3.975848193042 86.95900014 310.06139838 N 1 2 3 4.044127791445 88.27800411 226.16580726 N 1 2 3 4.036817375866 87.90840994 132.08283578 N 1 2 3 3.978692253389 86.64846419 47.95454539 N 1 2 3 3.416271412832 178.56787772 172.33191530 C 4 1 2 2.787092916967 113.13242922 183.18101637 C 6 1 2 2.805265888536 108.03475427 36.42037639 C 10 6 1 2.860830618391 115.64847822 60.98824563 C 5 1 2 2.805604438120 107.84165402 323.85933094 C 5 1 2 2.784050706937 115.92782361 200.00756566 C 4 1 2 2.798666412953 114.42465050 58.37831928 C 14 4 1 2.850337205826 115.69104145 50.87782357 C 7 1 2 2.797979713186 114.41430200 301.43660887 C 7 1 2 2.799552605532 102.72628369 58.46548924 C 6 1 2 2.815046385267 106.80396489 278.35991369 C 4 1 2 2.798959470479 102.82232934 301.47607627 C 5 1 2 2.815340659044 106.89828970 81.66855114 C 7 1 2 2.787370980732 113.17580458 176.69386102 C 6 1 2 2.783692487268 115.65411494 159.94884835 H 9 4 1 2.085720210152 108.80842654 171.64739704 H 9 4 1 2.070921689570 110.25675372 290.74396164 H 9 4 1 2.068623535943 111.27002709 51.93437914 H 13 5 1 2.071394827300 109.98877020 303.13112164 H 13 5 1 2.064744284482 111.73833824 64.01972732 H 13 5 1 2.085676162636 108.60268079 183.68192069 H 21 7 1 2.067816086780 111.10830710 308.24431652 H 21 7 1 2.070327392497 110.18724301 69.36050399 H 21 7 1 2.085311401309 108.84870990 188.42230044 H 22 6 1 2.085159246251 108.67649939 177.02251641 H 22 6 1 2.064411022871 111.51070120 296.57290139 H 22 6 1 2.070995176393 110.03812916 57.54737092 H 10 6 1 2.086218701254 106.55257767 181.51726815 H 10 6 1 2.071222142216 107.65464038 296.84717068 H 11 10 6 2.083935557373 105.55058268 177.31449722 H 11 10 6 2.079351071339 110.77455455 64.75065727 H 12 5 1 2.086330814366 106.59476938 178.38281158 H 12 5 1 2.071791358479 107.45844793 63.19373289 H 20 5 1 2.080509715267 109.29708721 216.69804780 H 20 5 1 2.071705836791 108.19274811 100.84562484 H 19 4 1 2.084659684834 109.07328045 188.26839107 H 19 4 1 2.069630996435 108.24492781 71.05002717 H 14 4 1 2.085168557164 106.97114458 174.13459817 H 14 4 1 2.079079869501 107.84220652 287.98292118 H 15 14 4 2.080667550332 106.57482803 169.93566577 H 15 14 4 2.080625139993 112.19009575 55.21117914 H 16 7 1 2.084669465071 106.94292554 185.84212362 H 16 7 1 2.079611180363 108.06874421 71.97211357 H 17 7 1 2.084733473983 109.16979453 171.47507146 H 17 7 1 2.068886264056 108.20563199 288.67700696 H 18 6 1 2.080236969205 109.36385521 143.81435338 H 18 6 1 2.071889644941 107.93396112 259.49461341 N 8 1 2 2.242994493150 155.91666448 186.21963541 N 55 8 1 2.167931615897 177.76401162 196.97775315 --------------------- BASIS SET INFORMATION --------------------- There are 7 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 H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Group 7 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54N basis set group => 7 Atom 55N basis set group => 7 ------------------------------- 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54N basis set group => 4 Atom 55N basis set group => 4 ************************************************************ * 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 ... 485 # of primitive gaussian functions ... 907 # of contracted shells ... 248 # of contracted basis functions ... 544 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 827 # of primitive gaussian functions ... 2175 # of contracted shells ... 518 # of contracted aux-basis functions ... 1530 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.81 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) 27375 of 30876 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.013 sec) Shell pair data done in ( 0.022 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.113 sec ( 0.019 min) One electron matrix time ... 0.376 sec ( 0.006 min) = 33.8% Schwartz matrix evaluation time ... 0.421 sec ( 0.007 min) = 37.8% Two index repulsion integral time ... 0.100 sec ( 0.002 min) = 9.0% Cholesky decomposition of V ... 0.162 sec ( 0.003 min) = 14.6% 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 .... 1530 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 006_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 3 Number of Electrons NEL .... 198 Basis Dimension Dim .... 544 Nuclear Repulsion ENuc .... 3134.4580822096 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 ... 9.062e-05 Time for diagonalization ... 0.049 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.076 sec Total time needed ... 0.126 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 006_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.3 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) ... 65928 ( 0.0 sec) # of grid points (after weights+screening) ... 56311 ( 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 ... 56311 Total number of batches ... 913 Average number of points per batch ... 61 Average number of grid points per atom ... 1006 Average number of shells per batch ... 195.36 (78.77%) Average number of basis functions per batch ... 442.24 (81.29%) Average number of large shells per batch ... 144.29 (73.86%) Average number of large basis fcns per batch ... 317.03 (71.69%) Maximum spatial batch extension ... 3.75, 3.11, 9.95 au Average spatial batch extension ... 0.10, 0.10, 0.12 au Time for grid setup = 0.283 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) ... 24288 ( 0.1 sec) # of grid points (after weights+screening) ... 20906 ( 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 ... 20906 Total number of batches ... 354 Average number of points per batch ... 59 Average number of grid points per atom ... 373 Average number of shells per batch ... 197.00 (79.44%) Average number of basis functions per batch ... 449.33 (82.60%) Average number of large shells per batch ... 148.38 (75.32%) Average number of large basis fcns per batch ... 330.54 (73.56%) Maximum spatial batch extension ... 4.87, 4.97, 12.82 au Average spatial batch extension ... 0.13, 0.13, 0.16 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) ... 31174 ( 0.0 sec) # of grid points (after weights+screening) ... 26798 ( 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 ... 26798 Total number of batches ... 448 Average number of points per batch ... 59 Average number of grid points per atom ... 479 Average number of shells per batch ... 195.00 (78.63%) Average number of basis functions per batch ... 443.07 (81.45%) Average number of large shells per batch ... 143.93 (73.81%) Average number of large basis fcns per batch ... 317.72 (71.71%) Maximum spatial batch extension ... 5.18, 4.99, 13.54 au Average spatial batch extension ... 0.12, 0.12, 0.15 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) 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) ... 56912 ( 0.0 sec) # of grid points (after weights+screening) ... 48750 ( 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 ... 48750 Total number of batches ... 794 Average number of points per batch ... 61 Average number of grid points per atom ... 871 Average number of shells per batch ... 195.45 (78.81%) Average number of basis functions per batch ... 443.18 (81.47%) Average number of large shells per batch ... 145.06 (74.22%) Average number of large basis fcns per batch ... 319.61 (72.12%) Maximum spatial batch extension ... 3.87, 3.03, 11.90 au Average spatial batch extension ... 0.10, 0.11, 0.12 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 = 1.170 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1416 GEPOL Volume ... 2668.9594 GEPOL Surface-area ... 1096.7932 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.3s -------------- 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)**** *** 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 0 -2272.59154207 -2272.5915420694 0.000001 0.000001 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 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) ... 258306 ( 0.0 sec) # of grid points (after weights+screening) ... 214620 ( 0.3 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 ... 214620 Total number of batches ... 3385 Average number of points per batch ... 63 Average number of grid points per atom ... 3832 Average number of shells per batch ... 185.98 (74.99%) Average number of basis functions per batch ... 416.69 (76.60%) Average number of large shells per batch ... 133.33 (71.69%) Average number of large basis fcns per batch ... 288.45 (69.22%) Maximum spatial batch extension ... 8.16, 8.22, 10.54 au Average spatial batch extension ... 0.07, 0.07, 0.08 au Final grid set up in 1.4 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.003655656 Integrated number of electrons ... 198.000400745 Previous integrated no of electrons ... 198.023397206 Old exchange energy = -22.308207872 Eh New exchange energy = -22.307332852 Eh Exchange energy change after final integration = 0.000875020 Eh Total energy after final integration = -2272.587011394 Eh Final COS-X integration done in = 12.271 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2272.58701139 Eh -61840.23648 eV Components: Nuclear Repulsion : 3134.45808221 Eh 85292.94063 eV Electronic Energy : -5407.04509360 Eh -147133.17710 eV One Electron Energy: -9305.58463916 Eh -253217.83138 eV Two Electron Energy: 3898.53954556 Eh 106084.65427 eV CPCM Dielectric : -0.24901729 Eh -6.77610 eV Virial components: Potential Energy : -4536.24207332 Eh -123437.42225 eV Kinetic Energy : 2263.65506193 Eh 61597.18578 eV Virial Ratio : 2.00394581 DFT components: N(Alpha) : 100.000194174041 electrons N(Beta) : 98.000206571124 electrons N(Total) : 198.000400745166 electrons E(X) : -167.626586512690 Eh E(C) : -8.228661135048 Eh E(XC) : -175.855247647738 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02739374 Charge-correction : 0.00536343 Eh 0.14595 eV Free-energy (cav+disp) : 0.00541574 Eh 0.14737 eV Corrected G(solv) : -2272.57623223 Eh -61839.94316 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.8372e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4425e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6133e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.0830e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.8440e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (006_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (006_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (006_Freq_OH+.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 : 2.084332 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.084332 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.487125 -6952.1581 1 1.0000 -29.971286 -815.5602 2 1.0000 -25.891665 -704.5480 3 1.0000 -25.868233 -703.9104 4 1.0000 -25.867274 -703.8843 5 1.0000 -18.974531 -516.3232 6 1.0000 -14.356652 -390.6644 7 1.0000 -14.263180 -388.1209 8 1.0000 -14.262794 -388.1103 9 1.0000 -14.255997 -387.9254 10 1.0000 -14.255922 -387.9234 11 1.0000 -14.242838 -387.5673 12 1.0000 -14.225153 -387.0861 13 1.0000 -10.105240 -274.9776 14 1.0000 -10.104786 -274.9652 15 1.0000 -10.101990 -274.8891 16 1.0000 -10.101814 -274.8843 17 1.0000 -10.101326 -274.8711 18 1.0000 -10.101305 -274.8705 19 1.0000 -10.094721 -274.6913 20 1.0000 -10.094429 -274.6834 21 1.0000 -10.093238 -274.6510 22 1.0000 -10.093098 -274.6472 23 1.0000 -10.086943 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8 1.0000 -14.264201 -388.1486 9 1.0000 -14.257492 -387.9661 10 1.0000 -14.257426 -387.9643 11 1.0000 -14.237238 -387.4150 12 1.0000 -14.222720 -387.0199 13 1.0000 -10.105230 -274.9773 14 1.0000 -10.104776 -274.9649 15 1.0000 -10.101976 -274.8888 16 1.0000 -10.101802 -274.8840 17 1.0000 -10.101326 -274.8710 18 1.0000 -10.101305 -274.8705 19 1.0000 -10.094691 -274.6905 20 1.0000 -10.094397 -274.6825 21 1.0000 -10.093209 -274.6502 22 1.0000 -10.093070 -274.6464 23 1.0000 -10.086902 -274.4786 24 1.0000 -10.086885 -274.4781 25 1.0000 -10.070634 -274.0359 26 1.0000 -10.063507 -273.8419 27 1.0000 -3.426394 -93.2369 28 1.0000 -2.225293 -60.5533 29 1.0000 -2.209321 -60.1187 30 1.0000 -2.206082 -60.0305 31 1.0000 -1.119342 -30.4588 32 1.0000 -0.987869 -26.8813 33 1.0000 -0.971210 -26.4280 34 1.0000 -0.962644 -26.1949 35 1.0000 -0.961440 -26.1621 36 1.0000 -0.956359 -26.0238 37 1.0000 -0.948921 -25.8214 38 1.0000 -0.802261 -21.8306 39 1.0000 -0.779283 -21.2054 40 1.0000 -0.765220 -20.8227 41 1.0000 -0.748841 -20.3770 42 1.0000 -0.717894 -19.5349 43 1.0000 -0.706870 -19.2349 44 1.0000 -0.700877 -19.0718 45 1.0000 -0.674829 -18.3630 46 1.0000 -0.667966 -18.1763 47 1.0000 -0.627719 -17.0811 48 1.0000 -0.615481 -16.7481 49 1.0000 -0.597772 -16.2662 50 1.0000 -0.589491 -16.0409 51 1.0000 -0.573515 -15.6061 52 1.0000 -0.566184 -15.4067 53 1.0000 -0.533105 -14.5065 54 1.0000 -0.532997 -14.5036 55 1.0000 -0.532035 -14.4774 56 1.0000 -0.521342 -14.1864 57 1.0000 -0.518052 -14.0969 58 1.0000 -0.512829 -13.9548 59 1.0000 -0.509006 -13.8508 60 1.0000 -0.508062 -13.8251 61 1.0000 -0.500215 -13.6116 62 1.0000 -0.487043 -13.2531 63 1.0000 -0.481045 -13.0899 64 1.0000 -0.478332 -13.0161 65 1.0000 -0.476054 -12.9541 66 1.0000 -0.457538 -12.4502 67 1.0000 -0.456111 -12.4114 68 1.0000 -0.438868 -11.9422 69 1.0000 -0.437338 -11.9006 70 1.0000 -0.430902 -11.7254 71 1.0000 -0.430622 -11.7178 72 1.0000 -0.425236 -11.5713 73 1.0000 -0.414663 -11.2836 74 1.0000 -0.410066 -11.1584 75 1.0000 -0.399794 -10.8789 76 1.0000 -0.399565 -10.8727 77 1.0000 -0.397060 -10.8045 78 1.0000 -0.391816 -10.6619 79 1.0000 -0.385554 -10.4915 80 1.0000 -0.381497 -10.3811 81 1.0000 -0.381068 -10.3694 82 1.0000 -0.373473 -10.1627 83 1.0000 -0.372930 -10.1479 84 1.0000 -0.366765 -9.9802 85 1.0000 -0.358117 -9.7449 86 1.0000 -0.355723 -9.6797 87 1.0000 -0.351589 -9.5672 88 1.0000 -0.348467 -9.4823 89 1.0000 -0.346178 -9.4200 90 1.0000 -0.329753 -8.9730 91 1.0000 -0.329308 -8.9609 92 1.0000 -0.327410 -8.9093 93 1.0000 -0.311864 -8.4862 94 1.0000 -0.307485 -8.3671 95 1.0000 -0.286934 -7.8079 96 1.0000 -0.277039 -7.5386 97 1.0000 -0.273418 -7.4401 98 0.0000 -0.175465 -4.7747 99 0.0000 -0.169100 -4.6014 100 0.0000 -0.118882 -3.2349 101 0.0000 -0.110493 -3.0067 102 0.0000 -0.005442 -0.1481 103 0.0000 -0.004678 -0.1273 104 0.0000 0.011425 0.3109 105 0.0000 0.026344 0.7169 106 0.0000 0.035914 0.9773 107 0.0000 0.036087 0.9820 108 0.0000 0.048876 1.3300 109 0.0000 0.055519 1.5108 110 0.0000 0.057898 1.5755 111 0.0000 0.059030 1.6063 112 0.0000 0.064271 1.7489 113 0.0000 0.071231 1.9383 114 0.0000 0.073493 1.9999 115 0.0000 0.074064 2.0154 116 0.0000 0.081653 2.2219 117 0.0000 0.090198 2.4544 118 0.0000 0.090419 2.4604 119 0.0000 0.096506 2.6261 120 0.0000 0.098756 2.6873 121 0.0000 0.102719 2.7951 122 0.0000 0.105801 2.8790 123 0.0000 0.106615 2.9011 124 0.0000 0.110849 3.0163 125 0.0000 0.113106 3.0778 126 0.0000 0.117470 3.1965 127 0.0000 0.120686 3.2840 128 0.0000 0.124661 3.3922 129 0.0000 0.127061 3.4575 130 0.0000 0.131054 3.5662 131 0.0000 0.134420 3.6578 132 0.0000 0.136512 3.7147 133 0.0000 0.140502 3.8232 134 0.0000 0.143330 3.9002 135 0.0000 0.147518 4.0142 136 0.0000 0.155908 4.2425 137 0.0000 0.157790 4.2937 138 0.0000 0.172686 4.6990 139 0.0000 0.173382 4.7180 140 0.0000 0.175309 4.7704 141 0.0000 0.179776 4.8920 142 0.0000 0.186563 5.0766 143 0.0000 0.189989 5.1699 144 0.0000 0.192604 5.2410 145 0.0000 0.194578 5.2947 146 0.0000 0.200494 5.4557 147 0.0000 0.202155 5.5009 148 0.0000 0.203188 5.5290 149 0.0000 0.215444 5.8625 150 0.0000 0.217676 5.9233 151 0.0000 0.225253 6.1295 152 0.0000 0.232871 6.3368 153 0.0000 0.241355 6.5676 154 0.0000 0.257037 6.9943 155 0.0000 0.258001 7.0206 156 0.0000 0.271494 7.3877 157 0.0000 0.282622 7.6905 158 0.0000 0.284013 7.7284 159 0.0000 0.295944 8.0530 160 0.0000 0.308141 8.3849 161 0.0000 0.316477 8.6118 162 0.0000 0.335159 9.1201 163 0.0000 0.338115 9.2006 164 0.0000 0.355138 9.6638 165 0.0000 0.359551 9.7839 166 0.0000 0.361207 9.8289 167 0.0000 0.377974 10.2852 168 0.0000 0.381222 10.3736 169 0.0000 0.383609 10.4385 170 0.0000 0.388131 10.5616 171 0.0000 0.398178 10.8350 172 0.0000 0.401192 10.9170 173 0.0000 0.407709 11.0943 174 0.0000 0.421782 11.4773 175 0.0000 0.422756 11.5038 176 0.0000 0.432330 11.7643 177 0.0000 0.443971 12.0811 178 0.0000 0.450292 12.2531 179 0.0000 0.459191 12.4952 180 0.0000 0.461306 12.5528 181 0.0000 0.467608 12.7243 182 0.0000 0.471895 12.8409 183 0.0000 0.474318 12.9068 184 0.0000 0.490318 13.3422 185 0.0000 0.499773 13.5995 186 0.0000 0.504972 13.7410 187 0.0000 0.508274 13.8308 188 0.0000 0.520094 14.1525 189 0.0000 0.526266 14.3204 190 0.0000 0.526454 14.3255 191 0.0000 0.531334 14.4583 192 0.0000 0.537162 14.6169 193 0.0000 0.538470 14.6525 194 0.0000 0.546086 14.8598 195 0.0000 0.548630 14.9290 196 0.0000 0.556419 15.1409 197 0.0000 0.569876 15.5071 198 0.0000 0.574039 15.6204 199 0.0000 0.577134 15.7046 200 0.0000 0.581790 15.8313 201 0.0000 0.586682 15.9644 202 0.0000 0.588032 16.0012 203 0.0000 0.598021 16.2730 204 0.0000 0.600075 16.3289 205 0.0000 0.605336 16.4720 206 0.0000 0.613839 16.7034 207 0.0000 0.616373 16.7724 208 0.0000 0.618490 16.8300 209 0.0000 0.624943 17.0056 210 0.0000 0.627990 17.0885 211 0.0000 0.634147 17.2560 212 0.0000 0.638286 17.3686 213 0.0000 0.639729 17.4079 214 0.0000 0.640052 17.4167 215 0.0000 0.645376 17.5616 216 0.0000 0.647668 17.6239 217 0.0000 0.652999 17.7690 218 0.0000 0.653928 17.7943 219 0.0000 0.656021 17.8512 220 0.0000 0.662237 18.0204 221 0.0000 0.665098 18.0982 222 0.0000 0.669629 18.2215 223 0.0000 0.670696 18.2506 224 0.0000 0.672317 18.2947 225 0.0000 0.681663 18.5490 226 0.0000 0.681970 18.5573 227 0.0000 0.689020 18.7492 228 0.0000 0.690102 18.7786 229 0.0000 0.694580 18.9005 230 0.0000 0.696713 18.9585 231 0.0000 0.701753 19.0957 232 0.0000 0.705263 19.1912 233 0.0000 0.707700 19.2575 234 0.0000 0.709842 19.3158 235 0.0000 0.714339 19.4382 236 0.0000 0.719244 19.5716 237 0.0000 0.735582 20.0162 238 0.0000 0.735987 20.0272 239 0.0000 0.739951 20.1351 240 0.0000 0.744774 20.2663 241 0.0000 0.747443 20.3390 242 0.0000 0.758381 20.6366 243 0.0000 0.766883 20.8679 244 0.0000 0.783893 21.3308 245 0.0000 0.787758 21.4360 246 0.0000 0.795635 21.6503 247 0.0000 0.798572 21.7302 248 0.0000 0.802255 21.8305 249 0.0000 0.810218 22.0472 250 0.0000 0.825753 22.4699 251 0.0000 0.829108 22.5612 252 0.0000 0.834143 22.6982 253 0.0000 0.844077 22.9685 254 0.0000 0.852883 23.2081 255 0.0000 0.871966 23.7274 256 0.0000 0.881851 23.9964 257 0.0000 0.892907 24.2972 258 0.0000 0.897977 24.4352 259 0.0000 0.906315 24.6621 260 0.0000 0.910685 24.7810 261 0.0000 0.927420 25.2364 262 0.0000 0.944385 25.6980 263 0.0000 0.948316 25.8050 264 0.0000 0.950319 25.8595 265 0.0000 0.967539 26.3281 266 0.0000 0.974112 26.5069 267 0.0000 0.992356 27.0034 268 0.0000 1.013682 27.5837 269 0.0000 1.015369 27.6296 270 0.0000 1.025977 27.9182 271 0.0000 1.029657 28.0184 272 0.0000 1.048557 28.5327 273 0.0000 1.050129 28.5755 274 0.0000 1.058810 28.8117 275 0.0000 1.061840 28.8941 276 0.0000 1.078255 29.3408 277 0.0000 1.083383 29.4803 278 0.0000 1.118347 30.4318 279 0.0000 1.127857 30.6905 280 0.0000 1.138094 30.9691 281 0.0000 1.139667 31.0119 282 0.0000 1.160418 31.5766 283 0.0000 1.162472 31.6325 284 0.0000 1.169498 31.8236 285 0.0000 1.185874 32.2693 286 0.0000 1.189423 32.3658 287 0.0000 1.206633 32.8341 288 0.0000 1.221264 33.2323 289 0.0000 1.229665 33.4609 290 0.0000 1.261893 34.3379 291 0.0000 1.264399 34.4061 292 0.0000 1.266008 34.4498 293 0.0000 1.269246 34.5379 294 0.0000 1.283304 34.9205 295 0.0000 1.289428 35.0871 296 0.0000 1.289838 35.0983 297 0.0000 1.320935 35.9445 298 0.0000 1.324896 36.0522 299 0.0000 1.367233 37.2043 300 0.0000 1.377374 37.4803 301 0.0000 1.405000 38.2320 302 0.0000 1.410246 38.3747 303 0.0000 1.411427 38.4069 304 0.0000 1.424318 38.7577 305 0.0000 1.445898 39.3449 306 0.0000 1.464884 39.8615 307 0.0000 1.511638 41.1338 308 0.0000 1.518854 41.3301 309 0.0000 1.536969 41.8230 310 0.0000 1.538987 41.8780 311 0.0000 1.564788 42.5801 312 0.0000 1.570957 42.7479 313 0.0000 1.584276 43.1103 314 0.0000 1.596709 43.4487 315 0.0000 1.604657 43.6649 316 0.0000 1.614416 43.9305 317 0.0000 1.619190 44.0604 318 0.0000 1.637633 44.5623 319 0.0000 1.642772 44.7021 320 0.0000 1.644456 44.7479 321 0.0000 1.649430 44.8833 322 0.0000 1.665648 45.3246 323 0.0000 1.676425 45.6178 324 0.0000 1.698026 46.2056 325 0.0000 1.717624 46.7389 326 0.0000 1.726419 46.9782 327 0.0000 1.754055 47.7303 328 0.0000 1.772529 48.2330 329 0.0000 1.773002 48.2458 330 0.0000 1.782881 48.5147 331 0.0000 1.797486 48.9121 332 0.0000 1.803740 49.0823 333 0.0000 1.824029 49.6343 334 0.0000 1.824812 49.6557 335 0.0000 1.832771 49.8722 336 0.0000 1.843581 50.1664 337 0.0000 1.850190 50.3462 338 0.0000 1.857450 50.5438 339 0.0000 1.867001 50.8037 340 0.0000 1.870692 50.9041 341 0.0000 1.881343 51.1940 342 0.0000 1.893762 51.5319 343 0.0000 1.897015 51.6204 344 0.0000 1.915020 52.1104 345 0.0000 1.925275 52.3894 346 0.0000 1.928990 52.4905 347 0.0000 1.951898 53.1138 348 0.0000 1.960403 53.3453 349 0.0000 1.975221 53.7485 350 0.0000 1.983426 53.9718 351 0.0000 1.991057 54.1794 352 0.0000 1.995107 54.2896 353 0.0000 2.017415 54.8967 354 0.0000 2.018504 54.9263 355 0.0000 2.029260 55.2190 356 0.0000 2.037380 55.4399 357 0.0000 2.056110 55.9496 358 0.0000 2.072518 56.3961 359 0.0000 2.073568 56.4247 360 0.0000 2.077181 56.5230 361 0.0000 2.083986 56.7081 362 0.0000 2.086704 56.7821 363 0.0000 2.092194 56.9315 364 0.0000 2.095371 57.0180 365 0.0000 2.119628 57.6780 366 0.0000 2.122699 57.7616 367 0.0000 2.126950 57.8773 368 0.0000 2.138344 58.1873 369 0.0000 2.148836 58.4728 370 0.0000 2.161462 58.8164 371 0.0000 2.165152 58.9168 372 0.0000 2.175155 59.1890 373 0.0000 2.186150 59.4882 374 0.0000 2.198423 59.8221 375 0.0000 2.200637 59.8824 376 0.0000 2.214110 60.2490 377 0.0000 2.221976 60.4630 378 0.0000 2.223519 60.5050 379 0.0000 2.238545 60.9139 380 0.0000 2.241467 60.9934 381 0.0000 2.257011 61.4164 382 0.0000 2.258931 61.4686 383 0.0000 2.276684 61.9517 384 0.0000 2.279855 62.0380 385 0.0000 2.286838 62.2280 386 0.0000 2.294807 62.4449 387 0.0000 2.304423 62.7065 388 0.0000 2.305721 62.7419 389 0.0000 2.322830 63.2074 390 0.0000 2.336385 63.5763 391 0.0000 2.344500 63.7971 392 0.0000 2.358604 64.1809 393 0.0000 2.362855 64.2966 394 0.0000 2.376187 64.6593 395 0.0000 2.378022 64.7093 396 0.0000 2.400683 65.3259 397 0.0000 2.415428 65.7271 398 0.0000 2.421367 65.8887 399 0.0000 2.432724 66.1978 400 0.0000 2.440945 66.4215 401 0.0000 2.448261 66.6206 402 0.0000 2.472504 67.2803 403 0.0000 2.494336 67.8743 404 0.0000 2.510748 68.3209 405 0.0000 2.524647 68.6991 406 0.0000 2.527020 68.7637 407 0.0000 2.600083 70.7518 408 0.0000 2.605560 70.9009 409 0.0000 2.608976 70.9938 410 0.0000 2.636916 71.7541 411 0.0000 2.642083 71.8947 412 0.0000 2.671432 72.6934 413 0.0000 2.682826 73.0034 414 0.0000 2.696821 73.3842 415 0.0000 2.729177 74.2647 416 0.0000 2.741393 74.5971 417 0.0000 2.761581 75.1464 418 0.0000 2.800568 76.2073 419 0.0000 2.805933 76.3533 420 0.0000 2.811170 76.4958 421 0.0000 2.836975 77.1980 422 0.0000 2.859499 77.8109 423 0.0000 2.877221 78.2932 424 0.0000 2.888701 78.6055 425 0.0000 2.909151 79.1620 426 0.0000 2.922747 79.5320 427 0.0000 2.928851 79.6981 428 0.0000 2.968038 80.7644 429 0.0000 2.977057 81.0098 430 0.0000 3.034738 82.5794 431 0.0000 3.038201 82.6737 432 0.0000 3.053246 83.0831 433 0.0000 3.058417 83.2238 434 0.0000 3.113490 84.7224 435 0.0000 3.128707 85.1364 436 0.0000 3.157712 85.9257 437 0.0000 3.236455 88.0684 438 0.0000 3.303045 89.8804 439 0.0000 3.353515 91.2538 440 0.0000 3.381912 92.0265 441 0.0000 3.559690 96.8641 442 0.0000 3.643557 99.1462 443 0.0000 3.679199 100.1161 444 0.0000 3.725875 101.3862 445 0.0000 3.760680 102.3333 446 0.0000 3.782481 102.9265 447 0.0000 3.823550 104.0441 448 0.0000 3.841044 104.5201 449 0.0000 3.874994 105.4439 450 0.0000 3.896469 106.0283 451 0.0000 3.964294 107.8739 452 0.0000 3.972188 108.0887 453 0.0000 3.988158 108.5233 454 0.0000 4.011296 109.1529 455 0.0000 4.026335 109.5621 456 0.0000 4.044159 110.0472 457 0.0000 4.076766 110.9344 458 0.0000 4.085088 111.1609 459 0.0000 4.111396 111.8768 460 0.0000 4.116735 112.0221 461 0.0000 4.160813 113.2215 462 0.0000 4.166643 113.3801 463 0.0000 4.168224 113.4232 464 0.0000 4.173434 113.5649 465 0.0000 4.182280 113.8056 466 0.0000 4.188326 113.9701 467 0.0000 4.189254 113.9954 468 0.0000 4.193310 114.1058 469 0.0000 4.215427 114.7076 470 0.0000 4.221653 114.8770 471 0.0000 4.230272 115.1116 472 0.0000 4.233055 115.1873 473 0.0000 4.255766 115.8053 474 0.0000 4.279309 116.4459 475 0.0000 4.280175 116.4695 476 0.0000 4.326466 117.7291 477 0.0000 4.327389 117.7542 478 0.0000 4.556593 123.9912 479 0.0000 4.582834 124.7053 480 0.0000 4.603361 125.2638 481 0.0000 4.605170 125.3131 482 0.0000 4.619109 125.6924 483 0.0000 4.644525 126.3839 484 0.0000 4.669795 127.0716 485 0.0000 4.683862 127.4544 486 0.0000 4.711439 128.2048 487 0.0000 4.715974 128.3282 488 0.0000 4.752111 129.3115 489 0.0000 4.770296 129.8064 490 0.0000 4.771720 129.8451 491 0.0000 4.800520 130.6288 492 0.0000 4.844062 131.8136 493 0.0000 4.854454 132.0964 494 0.0000 4.861471 132.2873 495 0.0000 4.924789 134.0103 496 0.0000 4.958722 134.9337 497 0.0000 4.993876 135.8903 498 0.0000 5.002208 136.1170 499 0.0000 5.010169 136.3336 500 0.0000 5.029101 136.8488 501 0.0000 5.042906 137.2245 502 0.0000 5.058751 137.6556 503 0.0000 5.096077 138.6713 504 0.0000 5.098155 138.7278 505 0.0000 5.114947 139.1848 506 0.0000 5.133596 139.6923 507 0.0000 5.146253 140.0367 508 0.0000 5.148217 140.0901 509 0.0000 5.214426 141.8918 510 0.0000 5.242545 142.6569 511 0.0000 5.308772 144.4590 512 0.0000 5.377918 146.3406 513 0.0000 5.422737 147.5602 514 0.0000 5.431009 147.7853 515 0.0000 5.572858 151.6452 516 0.0000 6.144023 167.1874 517 0.0000 6.417932 174.6408 518 0.0000 6.440236 175.2477 519 0.0000 6.557428 178.4367 520 0.0000 6.848473 186.3564 521 0.0000 6.950574 189.1347 522 0.0000 8.410834 228.8704 523 0.0000 8.416890 229.0352 524 0.0000 8.418903 229.0900 525 0.0000 8.421567 229.1625 526 0.0000 8.468300 230.4342 527 0.0000 8.477411 230.6821 528 0.0000 8.489026 230.9981 529 0.0000 8.497825 231.2376 530 0.0000 8.792603 239.2589 531 0.0000 9.127708 248.3776 532 0.0000 9.185271 249.9439 533 0.0000 9.231702 251.2074 534 0.0000 9.265690 252.1322 535 0.0000 9.386281 255.4137 536 0.0000 9.406883 255.9743 537 0.0000 9.831225 267.5212 538 0.0000 32.060794 872.4185 539 0.0000 32.119562 874.0177 540 0.0000 32.181985 875.7163 541 0.0000 32.255642 877.7206 542 0.0000 32.404076 881.7597 543 0.0000 43.994973 1197.1641 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.128896 1.782058 1 O : -0.426884 0.159179 2 H : 0.353450 0.004043 3 N : -0.852358 -0.058069 4 N : -0.776478 -0.062395 5 N : -0.785715 -0.062301 6 N : -0.881047 -0.058115 7 N : -0.359523 0.111658 8 C : -0.036864 0.002748 9 C : 0.143980 0.003149 10 C : -0.220939 -0.000793 11 C : 0.138521 0.003020 12 C : -0.037981 0.003284 13 C : 0.056504 0.001169 14 C : -0.121917 -0.002240 15 C : 0.063986 0.001134 16 C : 0.176780 0.001470 17 C : 0.088015 0.001130 18 C : 0.155952 0.001490 19 C : 0.094336 0.001076 20 C : -0.025795 0.002756 21 C : -0.026561 0.003290 22 H : 0.161055 -0.004885 23 H : 0.166792 0.000029 24 H : 0.191519 0.000061 25 H : 0.181037 -0.000174 26 H : 0.160227 -0.000361 27 H : 0.156797 -0.006424 28 H : 0.186849 0.000057 29 H : 0.166853 0.000039 30 H : 0.158044 -0.004910 31 H : 0.156815 -0.006355 32 H : 0.153908 -0.000385 33 H : 0.179671 -0.000160 34 H : 0.133545 -0.007115 35 H : 0.160804 -0.000360 36 H : 0.149177 0.000347 37 H : 0.149615 0.000425 38 H : 0.132074 -0.007140 39 H : 0.159978 -0.000353 40 H : 0.150839 -0.003219 41 H : 0.150440 0.000166 42 H : 0.141372 -0.004169 43 H : 0.154542 0.000101 44 H : 0.150727 -0.006042 45 H : 0.146651 0.000111 46 H : 0.156707 0.000369 47 H : 0.149497 0.000376 48 H : 0.148317 -0.006052 49 H : 0.145638 0.000120 50 H : 0.139830 -0.004166 51 H : 0.150130 0.000109 52 H : 0.151461 -0.003213 53 H : 0.148251 0.000176 54 N : 0.394805 -0.071535 55 N : -0.232329 0.295792 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.667575 s : 6.667575 pz : 4.221019 p : 12.500194 px : 4.143211 py : 4.135964 dz2 : 1.056749 d : 6.688322 dxz : 1.326490 dyz : 1.324068 dx2y2 : 1.024889 dxy : 1.956126 f0 : 0.005213 f : 0.014875 f+1 : 0.003333 f-1 : 0.003187 f+2 : 0.000317 f-2 : 0.000066 f+3 : 0.001483 f-3 : 0.001277 g0 : 0.000062 g : 0.000138 g+1 : 0.000027 g-1 : 0.000027 g+2 : 0.000002 g-2 : 0.000009 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000006 g-4 : 0.000003 1 O s : 3.741616 s : 3.741616 pz : 1.424197 p : 4.664280 px : 1.642342 py : 1.597740 dz2 : 0.003634 d : 0.019607 dxz : 0.004031 dyz : 0.004699 dx2y2 : 0.002128 dxy : 0.005116 f0 : 0.000337 f : 0.001381 f+1 : 0.000197 f-1 : 0.000194 f+2 : 0.000055 f-2 : 0.000352 f+3 : 0.000161 f-3 : 0.000087 2 H s : 0.596892 s : 0.596892 pz : 0.015408 p : 0.049657 px : 0.016825 py : 0.017424 3 N s : 3.567262 s : 3.567262 pz : 1.395203 p : 4.186607 px : 1.518900 py : 1.272504 dz2 : 0.019933 d : 0.095279 dxz : 0.017803 dyz : 0.023893 dx2y2 : 0.015376 dxy : 0.018274 f0 : 0.000386 f : 0.003210 f+1 : 0.000292 f-1 : 0.000855 f+2 : 0.000513 f-2 : 0.000354 f+3 : 0.000286 f-3 : 0.000525 4 N s : 3.523592 s : 3.523592 pz : 1.347876 p : 4.156551 px : 1.309947 py : 1.498728 dz2 : 0.022490 d : 0.093177 dxz : 0.020295 dyz : 0.017833 dx2y2 : 0.016354 dxy : 0.016205 f0 : 0.000735 f : 0.003158 f+1 : 0.000352 f-1 : 0.000304 f+2 : 0.000675 f-2 : 0.000314 f+3 : 0.000399 f-3 : 0.000379 5 N s : 3.528721 s : 3.528721 pz : 1.348069 p : 4.160461 px : 1.495974 py : 1.316418 dz2 : 0.022339 d : 0.093382 dxz : 0.017363 dyz : 0.020905 dx2y2 : 0.014905 dxy : 0.017870 f0 : 0.000723 f : 0.003150 f+1 : 0.000267 f-1 : 0.000392 f+2 : 0.000631 f-2 : 0.000362 f+3 : 0.000322 f-3 : 0.000454 6 N s : 3.578581 s : 3.578581 pz : 1.402767 p : 4.204010 px : 1.283993 py : 1.517251 dz2 : 0.019803 d : 0.095244 dxz : 0.023164 dyz : 0.018512 dx2y2 : 0.015907 dxy : 0.017858 f0 : 0.000381 f : 0.003211 f+1 : 0.000815 f-1 : 0.000327 f+2 : 0.000481 f-2 : 0.000400 f+3 : 0.000427 f-3 : 0.000381 7 N s : 3.628374 s : 3.628374 pz : 0.942569 p : 3.665478 px : 1.364398 py : 1.358511 dz2 : 0.014476 d : 0.058225 dxz : 0.017024 dyz : 0.016555 dx2y2 : 0.005455 dxy : 0.004716 f0 : 0.002476 f : 0.007446 f+1 : 0.001676 f-1 : 0.001540 f+2 : 0.000910 f-2 : 0.000675 f+3 : 0.000085 f-3 : 0.000083 8 C s : 2.993332 s : 2.993332 pz : 0.887231 p : 3.001528 px : 1.010277 py : 1.104020 dz2 : 0.009629 d : 0.042004 dxz : 0.009320 dyz : 0.010393 dx2y2 : 0.010144 dxy : 0.002517 9 C s : 2.922994 s : 2.922994 pz : 0.963570 p : 2.883227 px : 0.963699 py : 0.955959 dz2 : 0.010052 d : 0.049799 dxz : 0.005530 dyz : 0.015227 dx2y2 : 0.012870 dxy : 0.006120 10 C s : 3.024096 s : 3.024096 pz : 1.070595 p : 3.159599 px : 1.036932 py : 1.052072 dz2 : 0.005803 d : 0.037243 dxz : 0.006770 dyz : 0.007865 dx2y2 : 0.008264 dxy : 0.008541 11 C s : 2.925251 s : 2.925251 pz : 0.961254 p : 2.886456 px : 0.975342 py : 0.949860 dz2 : 0.010039 d : 0.049772 dxz : 0.013848 dyz : 0.006931 dx2y2 : 0.012565 dxy : 0.006390 12 C s : 3.000195 s : 3.000195 pz : 0.897418 p : 2.995325 px : 1.094291 py : 1.003616 dz2 : 0.010863 d : 0.042461 dxz : 0.008267 dyz : 0.009359 dx2y2 : 0.011312 dxy : 0.002661 13 C s : 2.971898 s : 2.971898 pz : 0.994556 p : 2.921674 px : 1.024557 py : 0.902561 dz2 : 0.012043 d : 0.049924 dxz : 0.003992 dyz : 0.010882 dx2y2 : 0.014620 dxy : 0.008386 14 C s : 2.954635 s : 2.954635 pz : 1.072777 p : 3.130045 px : 1.021291 py : 1.035977 dz2 : 0.009302 d : 0.037237 dxz : 0.005430 dyz : 0.005781 dx2y2 : 0.007451 dxy : 0.009274 15 C s : 2.968324 s : 2.968324 pz : 0.993703 p : 2.917788 px : 0.918154 py : 1.005930 dz2 : 0.012045 d : 0.049901 dxz : 0.010015 dyz : 0.004844 dx2y2 : 0.013391 dxy : 0.009606 16 C s : 2.920784 s : 2.920784 pz : 1.047208 p : 2.852783 px : 0.822272 py : 0.983303 dz2 : 0.011659 d : 0.049653 dxz : 0.011785 dyz : 0.004661 dx2y2 : 0.011721 dxy : 0.009827 17 C s : 2.887308 s : 2.887308 pz : 1.044061 p : 2.976451 px : 1.096153 py : 0.836236 dz2 : 0.007927 d : 0.048226 dxz : 0.009281 dyz : 0.008744 dx2y2 : 0.012263 dxy : 0.010012 18 C s : 2.933659 s : 2.933659 pz : 1.049914 p : 2.860678 px : 0.976221 py : 0.834543 dz2 : 0.011812 d : 0.049711 dxz : 0.004597 dyz : 0.011599 dx2y2 : 0.013454 dxy : 0.008247 19 C s : 2.880246 s : 2.880246 pz : 1.043942 p : 2.977178 px : 0.830499 py : 1.102737 dz2 : 0.008028 d : 0.048240 dxz : 0.009030 dyz : 0.008870 dx2y2 : 0.013162 dxy : 0.009150 20 C s : 2.986074 s : 2.986074 pz : 0.888686 p : 2.997720 px : 1.095912 py : 1.013122 dz2 : 0.009407 d : 0.042002 dxz : 0.010218 dyz : 0.009666 dx2y2 : 0.008644 dxy : 0.004067 21 C s : 2.992011 s : 2.992011 pz : 0.898522 p : 2.992065 px : 1.010519 py : 1.083023 dz2 : 0.010769 d : 0.042485 dxz : 0.008130 dyz : 0.009610 dx2y2 : 0.011143 dxy : 0.002834 22 H s : 0.838945 s : 0.838945 23 H s : 0.833208 s : 0.833208 24 H s : 0.808481 s : 0.808481 25 H s : 0.818963 s : 0.818963 26 H s : 0.839773 s : 0.839773 27 H s : 0.843203 s : 0.843203 28 H s : 0.813151 s : 0.813151 29 H s : 0.833147 s : 0.833147 30 H s : 0.841956 s : 0.841956 31 H s : 0.843185 s : 0.843185 32 H s : 0.846092 s : 0.846092 33 H s : 0.820329 s : 0.820329 34 H s : 0.866455 s : 0.866455 35 H s : 0.839196 s : 0.839196 36 H s : 0.850823 s : 0.850823 37 H s : 0.850385 s : 0.850385 38 H s : 0.867926 s : 0.867926 39 H s : 0.840022 s : 0.840022 40 H s : 0.849161 s : 0.849161 41 H s : 0.849560 s : 0.849560 42 H s : 0.858628 s : 0.858628 43 H s : 0.845458 s : 0.845458 44 H s : 0.849273 s : 0.849273 45 H s : 0.853349 s : 0.853349 46 H s : 0.843293 s : 0.843293 47 H s : 0.850503 s : 0.850503 48 H s : 0.851683 s : 0.851683 49 H s : 0.854362 s : 0.854362 50 H s : 0.860170 s : 0.860170 51 H s : 0.849870 s : 0.849870 52 H s : 0.848539 s : 0.848539 53 H s : 0.851749 s : 0.851749 54 N s : 3.214223 s : 3.214223 pz : 0.922980 p : 3.314821 px : 1.199091 py : 1.192749 dz2 : 0.019989 d : 0.076151 dxz : 0.023705 dyz : 0.022929 dx2y2 : 0.005126 dxy : 0.004402 55 N s : 3.929709 s : 3.929709 pz : 1.022036 p : 3.259844 px : 1.121464 py : 1.116343 dz2 : 0.014898 d : 0.042776 dxz : 0.011937 dyz : 0.012084 dx2y2 : 0.001932 dxy : 0.001925 SPIN 0 Fes : 0.037054 s : 0.037054 pz : 0.004142 p : -0.008851 px : -0.007045 py : -0.005948 dz2 : 0.113962 d : 1.753748 dxz : 0.701751 dyz : 0.710564 dx2y2 : 0.219422 dxy : 0.008049 f0 : 0.000048 f : 0.000106 f+1 : -0.000021 f-1 : -0.000018 f+2 : 0.000011 f-2 : 0.000002 f+3 : 0.000045 f-3 : 0.000040 g0 : -0.000006 g : 0.000001 g+1 : 0.000001 g-1 : 0.000001 g+2 : -0.000004 g-2 : 0.000007 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000002 g-4 : 0.000000 1 O s : 0.002349 s : 0.002349 pz : -0.022631 p : 0.155576 px : 0.098734 py : 0.079472 dz2 : 0.000058 d : 0.001194 dxz : 0.000497 dyz : 0.000558 dx2y2 : 0.000067 dxy : 0.000014 f0 : 0.000019 f : 0.000059 f+1 : 0.000025 f-1 : 0.000034 f+2 : 0.000006 f-2 : -0.000008 f+3 : -0.000011 f-3 : -0.000006 2 H s : 0.003005 s : 0.003005 pz : 0.000015 p : 0.001038 px : 0.000632 py : 0.000391 3 N s : -0.004435 s : -0.004435 pz : -0.002970 p : -0.053879 px : -0.048475 py : -0.002434 dz2 : 0.000057 d : 0.000207 dxz : 0.000094 dyz : 0.000015 dx2y2 : 0.000277 dxy : -0.000236 f0 : 0.000007 f : 0.000038 f+1 : 0.000011 f-1 : 0.000000 f+2 : 0.000010 f-2 : -0.000002 f+3 : 0.000007 f-3 : 0.000005 4 N s : -0.005576 s : -0.005576 pz : -0.001937 p : -0.057281 px : -0.002873 py : -0.052471 dz2 : 0.000071 d : 0.000425 dxz : -0.000018 dyz : 0.000312 dx2y2 : 0.000257 dxy : -0.000197 f0 : 0.000004 f : 0.000038 f+1 : 0.000004 f-1 : 0.000006 f+2 : 0.000008 f-2 : 0.000005 f+3 : 0.000010 f-3 : 0.000001 5 N s : -0.005657 s : -0.005657 pz : -0.002080 p : -0.057100 px : -0.053296 py : -0.001723 dz2 : 0.000070 d : 0.000418 dxz : 0.000300 dyz : -0.000011 dx2y2 : 0.000279 dxy : -0.000220 f0 : 0.000003 f : 0.000038 f+1 : 0.000006 f-1 : 0.000004 f+2 : 0.000013 f-2 : 0.000000 f+3 : 0.000005 f-3 : 0.000006 6 N s : -0.004409 s : -0.004409 pz : -0.003142 p : -0.053944 px : -0.004887 py : -0.045916 dz2 : 0.000053 d : 0.000200 dxz : 0.000007 dyz : 0.000098 dx2y2 : 0.000215 dxy : -0.000174 f0 : 0.000006 f : 0.000038 f+1 : 0.000001 f-1 : 0.000011 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000005 f-3 : 0.000007 7 N s : -0.004862 s : -0.004862 pz : 0.002781 p : 0.107756 px : 0.052437 py : 0.052538 dz2 : 0.000625 d : 0.008719 dxz : 0.003853 dyz : 0.003711 dx2y2 : 0.000318 dxy : 0.000212 f0 : 0.000015 f : 0.000044 f+1 : -0.000003 f-1 : -0.000003 f+2 : 0.000020 f-2 : 0.000011 f+3 : 0.000002 f-3 : 0.000002 8 C s : 0.000286 s : 0.000286 pz : 0.002562 p : 0.002795 px : 0.000185 py : 0.000048 dz2 : -0.000167 d : -0.000333 dxz : -0.000019 dyz : -0.000004 dx2y2 : -0.000134 dxy : -0.000010 9 C s : 0.000732 s : 0.000732 pz : 0.003359 p : 0.002798 px : -0.000802 py : 0.000241 dz2 : -0.000059 d : -0.000381 dxz : -0.000077 dyz : -0.000011 dx2y2 : -0.000204 dxy : -0.000030 10 C s : 0.000093 s : 0.000093 pz : 0.000044 p : -0.000892 px : -0.000541 py : -0.000395 dz2 : -0.000002 d : 0.000006 dxz : 0.000018 dyz : 0.000020 dx2y2 : -0.000039 dxy : 0.000008 11 C s : 0.000717 s : 0.000717 pz : 0.003281 p : 0.002686 px : 0.000210 py : -0.000805 dz2 : -0.000063 d : -0.000383 dxz : -0.000017 dyz : -0.000067 dx2y2 : -0.000236 dxy : 0.000001 12 C s : 0.000319 s : 0.000319 pz : 0.003584 p : 0.003367 px : 0.000247 py : -0.000464 dz2 : -0.000150 d : -0.000402 dxz : -0.000007 dyz : -0.000038 dx2y2 : -0.000200 dxy : -0.000006 13 C s : 0.000455 s : 0.000455 pz : 0.001004 p : 0.001082 px : -0.000746 py : 0.000825 dz2 : -0.000010 d : -0.000368 dxz : -0.000019 dyz : -0.000019 dx2y2 : -0.000302 dxy : -0.000019 14 C s : -0.000023 s : -0.000023 pz : -0.000127 p : -0.002224 px : -0.001197 py : -0.000900 dz2 : 0.000008 d : 0.000007 dxz : 0.000007 dyz : 0.000007 dx2y2 : -0.000025 dxy : 0.000010 15 C s : 0.000452 s : 0.000452 pz : 0.000979 p : 0.001050 px : 0.000781 py : -0.000710 dz2 : -0.000008 d : -0.000369 dxz : -0.000021 dyz : -0.000018 dx2y2 : -0.000326 dxy : 0.000005 16 C s : 0.000479 s : 0.000479 pz : 0.001582 p : 0.001297 px : -0.000612 py : 0.000327 dz2 : -0.000014 d : -0.000305 dxz : -0.000013 dyz : -0.000042 dx2y2 : -0.000045 dxy : -0.000190 17 C s : 0.000935 s : 0.000935 pz : 0.000183 p : 0.000494 px : -0.000144 py : 0.000455 dz2 : -0.000001 d : -0.000299 dxz : -0.000039 dyz : -0.000007 dx2y2 : -0.000166 dxy : -0.000085 18 C s : 0.000523 s : 0.000523 pz : 0.001548 p : 0.001273 px : 0.000260 py : -0.000535 dz2 : -0.000016 d : -0.000305 dxz : -0.000037 dyz : -0.000016 dx2y2 : -0.000117 dxy : -0.000119 19 C s : 0.000885 s : 0.000885 pz : 0.000184 p : 0.000491 px : 0.000385 py : -0.000078 dz2 : -0.000001 d : -0.000300 dxz : -0.000004 dyz : -0.000041 dx2y2 : -0.000097 dxy : -0.000157 20 C s : 0.000294 s : 0.000294 pz : 0.002577 p : 0.002795 px : 0.000067 py : 0.000151 dz2 : -0.000168 d : -0.000332 dxz : -0.000004 dyz : -0.000015 dx2y2 : -0.000110 dxy : -0.000035 21 C s : 0.000321 s : 0.000321 pz : 0.003570 p : 0.003369 px : -0.000463 py : 0.000262 dz2 : -0.000150 d : -0.000400 dxz : -0.000039 dyz : -0.000003 dx2y2 : -0.000200 dxy : -0.000008 22 H s : -0.004885 s : -0.004885 23 H s : 0.000029 s : 0.000029 24 H s : 0.000061 s : 0.000061 25 H s : -0.000174 s : -0.000174 26 H s : -0.000361 s : -0.000361 27 H s : -0.006424 s : -0.006424 28 H s : 0.000057 s : 0.000057 29 H s : 0.000039 s : 0.000039 30 H s : -0.004910 s : -0.004910 31 H s : -0.006355 s : -0.006355 32 H s : -0.000385 s : -0.000385 33 H s : -0.000160 s : -0.000160 34 H s : -0.007115 s : -0.007115 35 H s : -0.000360 s : -0.000360 36 H s : 0.000347 s : 0.000347 37 H s : 0.000425 s : 0.000425 38 H s : -0.007140 s : -0.007140 39 H s : -0.000353 s : -0.000353 40 H s : -0.003219 s : -0.003219 41 H s : 0.000166 s : 0.000166 42 H s : -0.004169 s : -0.004169 43 H s : 0.000101 s : 0.000101 44 H s : -0.006042 s : -0.006042 45 H s : 0.000111 s : 0.000111 46 H s : 0.000369 s : 0.000369 47 H s : 0.000376 s : 0.000376 48 H s : -0.006052 s : -0.006052 49 H s : 0.000120 s : 0.000120 50 H s : -0.004166 s : -0.004166 51 H s : 0.000109 s : 0.000109 52 H s : -0.003213 s : -0.003213 53 H s : 0.000176 s : 0.000176 54 N s : -0.012287 s : -0.012287 pz : -0.011605 p : -0.066537 px : -0.027173 py : -0.027760 dz2 : 0.001441 d : 0.007289 dxz : 0.002399 dyz : 0.002310 dx2y2 : 0.000613 dxy : 0.000527 55 N s : 0.017393 s : 0.017393 pz : 0.024668 p : 0.278837 px : 0.127436 py : 0.126734 dz2 : -0.000029 d : -0.000439 dxz : -0.000174 dyz : -0.000160 dx2y2 : -0.000044 dxy : -0.000032 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.713129 1.752009 1 O : -0.150219 0.161739 2 H : 0.157440 0.006828 3 N : -0.621472 -0.053639 4 N : -0.615678 -0.057497 5 N : -0.615552 -0.057120 6 N : -0.622203 -0.053796 7 N : -0.461105 0.121462 8 C : -0.030388 0.000402 9 C : 0.061300 0.000704 10 C : -0.198300 -0.001303 11 C : 0.061523 0.000601 12 C : -0.030111 0.000793 13 C : 0.058249 -0.000527 14 C : -0.193133 -0.002543 15 C : 0.059243 -0.000541 16 C : 0.077486 -0.000154 17 C : 0.071968 -0.000893 18 C : 0.076154 -0.000212 19 C : 0.071030 -0.000863 20 C : -0.029246 0.000422 21 C : -0.029031 0.000832 22 H : 0.157758 -0.003730 23 H : 0.157283 -0.000236 24 H : 0.162328 -0.000369 25 H : 0.161771 -0.000394 26 H : 0.149468 -0.000570 27 H : 0.156619 -0.004907 28 H : 0.161390 -0.000367 29 H : 0.157315 -0.000235 30 H : 0.157354 -0.003736 31 H : 0.156654 -0.004858 32 H : 0.149161 -0.000601 33 H : 0.161102 -0.000364 34 H : 0.155819 -0.005411 35 H : 0.170504 -0.000395 36 H : 0.166553 0.000316 37 H : 0.145136 0.000343 38 H : 0.155482 -0.005435 39 H : 0.170129 -0.000421 40 H : 0.170153 -0.002491 41 H : 0.162866 0.000130 42 H : 0.165235 -0.003231 43 H : 0.173775 -0.000119 44 H : 0.164286 -0.004679 45 H : 0.160156 0.000018 46 H : 0.170313 0.000305 47 H : 0.149729 0.000300 48 H : 0.164101 -0.004691 49 H : 0.159522 0.000023 50 H : 0.164935 -0.003231 51 H : 0.173019 -0.000103 52 H : 0.170314 -0.002484 53 H : 0.162575 0.000138 54 N : 0.570961 -0.034402 55 N : -0.118592 0.269180 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.283757 s : 6.283757 pz : 4.389643 p : 13.035237 px : 4.324835 py : 4.320759 dz2 : 1.237361 d : 7.355495 dxz : 1.431477 dyz : 1.419870 dx2y2 : 1.206247 dxy : 2.060541 f0 : 0.017079 f : 0.038389 f+1 : 0.007186 f-1 : 0.006897 f+2 : 0.000682 f-2 : 0.000082 f+3 : 0.003533 f-3 : 0.002931 g0 : 0.000122 g : 0.000251 g+1 : 0.000044 g-1 : 0.000044 g+2 : 0.000008 g-2 : 0.000010 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000012 g-4 : 0.000007 1 O s : 3.455522 s : 3.455522 pz : 1.443156 p : 4.651920 px : 1.621159 py : 1.587605 dz2 : 0.010400 d : 0.039979 dxz : 0.009402 dyz : 0.010626 dx2y2 : 0.001945 dxy : 0.007606 f0 : 0.000784 f : 0.002799 f+1 : 0.000440 f-1 : 0.000442 f+2 : 0.000073 f-2 : 0.000701 f+3 : 0.000255 f-3 : 0.000103 2 H s : 0.671187 s : 0.671187 pz : 0.047638 p : 0.171373 px : 0.058812 py : 0.064923 3 N s : 3.204447 s : 3.204447 pz : 1.332987 p : 4.077468 px : 1.427649 py : 1.316831 dz2 : 0.067769 d : 0.317948 dxz : 0.056492 dyz : 0.085122 dx2y2 : 0.057313 dxy : 0.051251 f0 : 0.002751 f : 0.021609 f+1 : 0.002505 f-1 : 0.004792 f+2 : 0.003133 f-2 : 0.003647 f+3 : 0.002052 f-3 : 0.002729 4 N s : 3.210675 s : 3.210675 pz : 1.331901 p : 4.076033 px : 1.311736 py : 1.432396 dz2 : 0.072979 d : 0.307718 dxz : 0.072838 dyz : 0.056017 dx2y2 : 0.059971 dxy : 0.045913 f0 : 0.003952 f : 0.021252 f+1 : 0.002897 f-1 : 0.002712 f+2 : 0.003666 f-2 : 0.003303 f+3 : 0.002411 f-3 : 0.002310 5 N s : 3.209937 s : 3.209937 pz : 1.332042 p : 4.076111 px : 1.433750 py : 1.310319 dz2 : 0.072492 d : 0.308245 dxz : 0.052602 dyz : 0.076829 dx2y2 : 0.055648 dxy : 0.050674 f0 : 0.003917 f : 0.021259 f+1 : 0.002585 f-1 : 0.003037 f+2 : 0.003361 f-2 : 0.003628 f+3 : 0.002164 f-3 : 0.002568 6 N s : 3.204702 s : 3.204702 pz : 1.333897 p : 4.078136 px : 1.322356 py : 1.421883 dz2 : 0.067156 d : 0.317764 dxz : 0.083298 dyz : 0.058569 dx2y2 : 0.057157 dxy : 0.051584 f0 : 0.002742 f : 0.021600 f+1 : 0.004640 f-1 : 0.002620 f+2 : 0.003274 f-2 : 0.003539 f+3 : 0.002512 f-3 : 0.002273 7 N s : 3.256292 s : 3.256292 pz : 1.241793 p : 3.933162 px : 1.348478 py : 1.342892 dz2 : 0.080463 d : 0.235279 dxz : 0.064017 dyz : 0.066031 dx2y2 : 0.012211 dxy : 0.012557 f0 : 0.011165 f : 0.036372 f+1 : 0.008168 f-1 : 0.008639 f+2 : 0.003860 f-2 : 0.003896 f+3 : 0.000327 f-3 : 0.000317 8 C s : 2.874494 s : 2.874494 pz : 0.907159 p : 3.064400 px : 1.043180 py : 1.114061 dz2 : 0.020118 d : 0.091493 dxz : 0.017965 dyz : 0.025726 dx2y2 : 0.022694 dxy : 0.004990 9 C s : 2.837142 s : 2.837142 pz : 0.958880 p : 2.991293 px : 1.050570 py : 0.981843 dz2 : 0.024613 d : 0.110265 dxz : 0.010928 dyz : 0.030801 dx2y2 : 0.030325 dxy : 0.013598 10 C s : 2.891078 s : 2.891078 pz : 1.121199 p : 3.218688 px : 1.045722 py : 1.051768 dz2 : 0.014523 d : 0.088534 dxz : 0.014687 dyz : 0.017268 dx2y2 : 0.022484 dxy : 0.019571 11 C s : 2.837205 s : 2.837205 pz : 0.957083 p : 2.991030 px : 0.996103 py : 1.037844 dz2 : 0.024554 d : 0.110242 dxz : 0.028113 dyz : 0.013729 dx2y2 : 0.030613 dxy : 0.013233 12 C s : 2.876308 s : 2.876308 pz : 0.917011 p : 3.061625 px : 1.104637 py : 1.039977 dz2 : 0.023784 d : 0.092179 dxz : 0.019196 dyz : 0.018269 dx2y2 : 0.025646 dxy : 0.005284 13 C s : 2.837637 s : 2.837637 pz : 1.014047 p : 2.993337 px : 1.047545 py : 0.931744 dz2 : 0.029146 d : 0.110778 dxz : 0.007430 dyz : 0.022238 dx2y2 : 0.033990 dxy : 0.017974 14 C s : 2.889893 s : 2.889893 pz : 1.118945 p : 3.214429 px : 1.044201 py : 1.051283 dz2 : 0.021763 d : 0.088812 dxz : 0.012563 dyz : 0.013096 dx2y2 : 0.019894 dxy : 0.021496 15 C s : 2.837578 s : 2.837578 pz : 1.013411 p : 2.992346 px : 0.949937 py : 1.028998 dz2 : 0.029127 d : 0.110833 dxz : 0.020589 dyz : 0.009227 dx2y2 : 0.032497 dxy : 0.019394 16 C s : 2.829773 s : 2.829773 pz : 1.034263 p : 2.982281 px : 0.880447 py : 1.067571 dz2 : 0.027344 d : 0.110460 dxz : 0.024947 dyz : 0.009462 dx2y2 : 0.024536 dxy : 0.024172 17 C s : 2.831360 s : 2.831360 pz : 1.094018 p : 2.988337 px : 1.038497 py : 0.855822 dz2 : 0.015994 d : 0.108335 dxz : 0.022280 dyz : 0.020466 dx2y2 : 0.025679 dxy : 0.023915 18 C s : 2.829844 s : 2.829844 pz : 1.036737 p : 2.983549 px : 1.065406 py : 0.881406 dz2 : 0.027627 d : 0.110453 dxz : 0.008981 dyz : 0.024905 dx2y2 : 0.029204 dxy : 0.019735 19 C s : 2.831450 s : 2.831450 pz : 1.094447 p : 2.989197 px : 0.842090 py : 1.052660 dz2 : 0.016230 d : 0.108323 dxz : 0.021292 dyz : 0.021145 dx2y2 : 0.027575 dxy : 0.022080 20 C s : 2.874387 s : 2.874387 pz : 0.909615 p : 3.063297 px : 1.111659 py : 1.042022 dz2 : 0.019708 d : 0.091563 dxz : 0.025091 dyz : 0.018950 dx2y2 : 0.019093 dxy : 0.008721 21 C s : 2.875799 s : 2.875799 pz : 0.918062 p : 3.060988 px : 1.048226 py : 1.094700 dz2 : 0.023548 d : 0.092244 dxz : 0.015712 dyz : 0.022013 dx2y2 : 0.025481 dxy : 0.005490 22 H s : 0.842242 s : 0.842242 23 H s : 0.842717 s : 0.842717 24 H s : 0.837672 s : 0.837672 25 H s : 0.838229 s : 0.838229 26 H s : 0.850532 s : 0.850532 27 H s : 0.843381 s : 0.843381 28 H s : 0.838610 s : 0.838610 29 H s : 0.842685 s : 0.842685 30 H s : 0.842646 s : 0.842646 31 H s : 0.843346 s : 0.843346 32 H s : 0.850839 s : 0.850839 33 H s : 0.838898 s : 0.838898 34 H s : 0.844181 s : 0.844181 35 H s : 0.829496 s : 0.829496 36 H s : 0.833447 s : 0.833447 37 H s : 0.854864 s : 0.854864 38 H s : 0.844518 s : 0.844518 39 H s : 0.829871 s : 0.829871 40 H s : 0.829847 s : 0.829847 41 H s : 0.837134 s : 0.837134 42 H s : 0.834765 s : 0.834765 43 H s : 0.826225 s : 0.826225 44 H s : 0.835714 s : 0.835714 45 H s : 0.839844 s : 0.839844 46 H s : 0.829687 s : 0.829687 47 H s : 0.850271 s : 0.850271 48 H s : 0.835899 s : 0.835899 49 H s : 0.840478 s : 0.840478 50 H s : 0.835065 s : 0.835065 51 H s : 0.826981 s : 0.826981 52 H s : 0.829686 s : 0.829686 53 H s : 0.837425 s : 0.837425 54 N s : 2.891966 s : 2.891966 pz : 1.162088 p : 3.372343 px : 1.104629 py : 1.105625 dz2 : 0.044045 d : 0.164730 dxz : 0.050965 dyz : 0.049335 dx2y2 : 0.010903 dxy : 0.009481 55 N s : 3.477212 s : 3.477212 pz : 1.252581 p : 3.561889 px : 1.155937 py : 1.153372 dz2 : 0.031920 d : 0.079491 dxz : 0.020421 dyz : 0.021145 dx2y2 : 0.002900 dxy : 0.003105 SPIN 0 Fes : 0.007653 s : 0.007653 pz : 0.002952 p : 0.010460 px : 0.003715 py : 0.003793 dz2 : 0.105197 d : 1.734237 dxz : 0.705233 dyz : 0.712838 dx2y2 : 0.199406 dxy : 0.011564 f0 : -0.000135 f : -0.000346 f+1 : -0.000119 f-1 : -0.000110 f+2 : 0.000005 f-2 : 0.000000 f+3 : 0.000007 f-3 : 0.000006 g0 : -0.000009 g : 0.000005 g+1 : 0.000004 g-1 : 0.000003 g+2 : -0.000003 g-2 : 0.000008 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.005176 s : 0.005176 pz : -0.016594 p : 0.148616 px : 0.091434 py : 0.073775 dz2 : 0.000299 d : 0.007522 dxz : 0.003422 dyz : 0.003720 dx2y2 : 0.000030 dxy : 0.000052 f0 : 0.000049 f : 0.000425 f+1 : 0.000187 f-1 : 0.000186 f+2 : 0.000005 f-2 : 0.000006 f+3 : -0.000006 f-3 : -0.000002 2 H s : 0.002923 s : 0.002923 pz : -0.000427 p : 0.003905 px : 0.002503 py : 0.001829 3 N s : -0.004438 s : -0.004438 pz : -0.002456 p : -0.050965 px : -0.045912 py : -0.002597 dz2 : 0.000317 d : 0.001676 dxz : 0.000636 dyz : 0.000094 dx2y2 : 0.001217 dxy : -0.000588 f0 : 0.000013 f : 0.000089 f+1 : 0.000050 f-1 : -0.000002 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000032 f-3 : -0.000015 4 N s : -0.004596 s : -0.004596 pz : -0.002110 p : -0.055237 px : -0.003315 py : -0.049812 dz2 : 0.000321 d : 0.002258 dxz : 0.000042 dyz : 0.001230 dx2y2 : 0.001114 dxy : -0.000449 f0 : 0.000004 f : 0.000079 f+1 : -0.000020 f-1 : 0.000017 f+2 : 0.000031 f-2 : 0.000036 f+3 : -0.000005 f-3 : 0.000015 5 N s : -0.004560 s : -0.004560 pz : -0.002188 p : -0.054870 px : -0.050687 py : -0.001996 dz2 : 0.000314 d : 0.002229 dxz : 0.001168 dyz : 0.000087 dx2y2 : 0.001224 dxy : -0.000564 f0 : 0.000004 f : 0.000081 f+1 : 0.000023 f-1 : -0.000024 f+2 : 0.000047 f-2 : 0.000020 f+3 : 0.000021 f-3 : -0.000010 6 N s : -0.004443 s : -0.004443 pz : -0.002613 p : -0.051098 px : -0.004984 py : -0.043501 dz2 : 0.000304 d : 0.001659 dxz : 0.000064 dyz : 0.000651 dx2y2 : 0.001023 dxy : -0.000383 f0 : 0.000011 f : 0.000087 f+1 : -0.000001 f-1 : 0.000051 f+2 : 0.000002 f-2 : 0.000006 f+3 : -0.000000 f-3 : 0.000018 7 N s : 0.001835 s : 0.001835 pz : 0.006275 p : 0.106446 px : 0.049517 py : 0.050655 dz2 : -0.000802 d : 0.013278 dxz : 0.007130 dyz : 0.007179 dx2y2 : -0.000014 dxy : -0.000216 f0 : -0.000209 f : -0.000097 f+1 : 0.000151 f-1 : 0.000158 f+2 : -0.000096 f-2 : -0.000086 f+3 : -0.000006 f-3 : -0.000008 8 C s : -0.000017 s : -0.000017 pz : 0.001940 p : 0.001221 px : -0.000728 py : 0.000010 dz2 : -0.000332 d : -0.000803 dxz : -0.000110 dyz : -0.000009 dx2y2 : -0.000329 dxy : -0.000022 9 C s : -0.000160 s : -0.000160 pz : 0.002965 p : 0.001821 px : -0.001363 py : 0.000219 dz2 : -0.000111 d : -0.000957 dxz : -0.000225 dyz : -0.000061 dx2y2 : -0.000475 dxy : -0.000084 10 C s : -0.000105 s : -0.000105 pz : -0.000030 p : -0.001244 px : -0.000681 py : -0.000533 dz2 : -0.000002 d : 0.000046 dxz : 0.000049 dyz : 0.000054 dx2y2 : -0.000076 dxy : 0.000021 11 C s : -0.000163 s : -0.000163 pz : 0.002893 p : 0.001726 px : 0.000264 py : -0.001431 dz2 : -0.000121 d : -0.000963 dxz : -0.000070 dyz : -0.000210 dx2y2 : -0.000556 dxy : -0.000006 12 C s : -0.000053 s : -0.000053 pz : 0.002880 p : 0.001823 px : 0.000180 py : -0.001237 dz2 : -0.000302 d : -0.000976 dxz : -0.000037 dyz : -0.000153 dx2y2 : -0.000471 dxy : -0.000014 13 C s : -0.000007 s : -0.000007 pz : 0.000862 p : 0.000389 px : -0.001162 py : 0.000689 dz2 : -0.000032 d : -0.000909 dxz : -0.000074 dyz : -0.000054 dx2y2 : -0.000666 dxy : -0.000082 14 C s : -0.000142 s : -0.000142 pz : -0.000130 p : -0.002450 px : -0.001310 py : -0.001011 dz2 : 0.000027 d : 0.000050 dxz : 0.000018 dyz : 0.000019 dx2y2 : -0.000042 dxy : 0.000027 15 C s : -0.000006 s : -0.000006 pz : 0.000837 p : 0.000375 px : 0.000673 py : -0.001135 dz2 : -0.000030 d : -0.000910 dxz : -0.000054 dyz : -0.000079 dx2y2 : -0.000736 dxy : -0.000011 16 C s : 0.000007 s : 0.000007 pz : 0.001435 p : 0.000599 px : -0.000842 py : 0.000007 dz2 : -0.000040 d : -0.000760 dxz : -0.000048 dyz : -0.000106 dx2y2 : -0.000098 dxy : -0.000467 17 C s : -0.000019 s : -0.000019 pz : 0.000024 p : -0.000131 px : -0.000412 py : 0.000257 dz2 : -0.000006 d : -0.000743 dxz : -0.000104 dyz : -0.000019 dx2y2 : -0.000334 dxy : -0.000279 18 C s : 0.000001 s : 0.000001 pz : 0.001406 p : 0.000544 px : -0.000124 py : -0.000738 dz2 : -0.000044 d : -0.000757 dxz : -0.000102 dyz : -0.000045 dx2y2 : -0.000250 dxy : -0.000315 19 C s : -0.000015 s : -0.000015 pz : 0.000030 p : -0.000103 px : 0.000164 py : -0.000298 dz2 : -0.000006 d : -0.000744 dxz : -0.000011 dyz : -0.000108 dx2y2 : -0.000182 dxy : -0.000436 20 C s : -0.000021 s : -0.000021 pz : 0.001971 p : 0.001247 px : -0.000004 py : -0.000721 dz2 : -0.000337 d : -0.000803 dxz : -0.000014 dyz : -0.000096 dx2y2 : -0.000270 dxy : -0.000085 21 C s : -0.000053 s : -0.000053 pz : 0.002880 p : 0.001858 px : -0.001222 py : 0.000201 dz2 : -0.000301 d : -0.000974 dxz : -0.000151 dyz : -0.000030 dx2y2 : -0.000468 dxy : -0.000023 22 H s : -0.003730 s : -0.003730 23 H s : -0.000236 s : -0.000236 24 H s : -0.000369 s : -0.000369 25 H s : -0.000394 s : -0.000394 26 H s : -0.000570 s : -0.000570 27 H s : -0.004907 s : -0.004907 28 H s : -0.000367 s : -0.000367 29 H s : -0.000235 s : -0.000235 30 H s : -0.003736 s : -0.003736 31 H s : -0.004858 s : -0.004858 32 H s : -0.000601 s : -0.000601 33 H s : -0.000364 s : -0.000364 34 H s : -0.005411 s : -0.005411 35 H s : -0.000395 s : -0.000395 36 H s : 0.000316 s : 0.000316 37 H s : 0.000343 s : 0.000343 38 H s : -0.005435 s : -0.005435 39 H s : -0.000421 s : -0.000421 40 H s : -0.002491 s : -0.002491 41 H s : 0.000130 s : 0.000130 42 H s : -0.003231 s : -0.003231 43 H s : -0.000119 s : -0.000119 44 H s : -0.004679 s : -0.004679 45 H s : 0.000018 s : 0.000018 46 H s : 0.000305 s : 0.000305 47 H s : 0.000300 s : 0.000300 48 H s : -0.004691 s : -0.004691 49 H s : 0.000023 s : 0.000023 50 H s : -0.003231 s : -0.003231 51 H s : -0.000103 s : -0.000103 52 H s : -0.002484 s : -0.002484 53 H s : 0.000138 s : 0.000138 54 N s : -0.003421 s : -0.003421 pz : -0.005261 p : -0.046392 px : -0.020434 py : -0.020698 dz2 : 0.002483 d : 0.015411 dxz : 0.005314 dyz : 0.005257 dx2y2 : 0.001211 dxy : 0.001147 55 N s : 0.003816 s : 0.003816 pz : 0.024316 p : 0.266778 px : 0.121488 py : 0.120975 dz2 : -0.000332 d : -0.001414 dxz : -0.000461 dyz : -0.000443 dx2y2 : -0.000095 dxy : -0.000083 ***************************** * 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 25.8711 26.0000 0.1289 6.5592 5.4083 1.1509 1 O 8.4269 8.0000 -0.4269 2.1527 2.1279 0.0248 2 H 0.6465 1.0000 0.3535 0.9119 0.9119 0.0000 3 N 7.8524 7.0000 -0.8524 3.6697 3.6664 0.0034 4 N 7.7765 7.0000 -0.7765 3.6361 3.6320 0.0041 5 N 7.7857 7.0000 -0.7857 3.6626 3.6585 0.0040 6 N 7.8810 7.0000 -0.8810 3.6875 3.6841 0.0034 7 N 7.3595 7.0000 -0.3595 2.8693 2.8570 0.0123 8 C 6.0369 6.0000 -0.0369 3.8687 3.8687 0.0000 9 C 5.8560 6.0000 0.1440 3.9513 3.9512 0.0000 10 C 6.2209 6.0000 -0.2209 4.2037 4.2037 0.0000 11 C 5.8615 6.0000 0.1385 3.9686 3.9686 0.0000 12 C 6.0380 6.0000 -0.0380 3.8823 3.8823 0.0000 13 C 5.9435 6.0000 0.0565 4.0302 4.0302 0.0000 14 C 6.1219 6.0000 -0.1219 4.1361 4.1361 0.0000 15 C 5.9360 6.0000 0.0640 4.0236 4.0236 0.0000 16 C 5.8232 6.0000 0.1768 3.9582 3.9582 0.0000 17 C 5.9120 6.0000 0.0880 4.0537 4.0537 0.0000 18 C 5.8440 6.0000 0.1560 3.9741 3.9741 0.0000 19 C 5.9057 6.0000 0.0943 4.0458 4.0458 0.0000 20 C 6.0258 6.0000 -0.0258 3.8649 3.8649 0.0000 21 C 6.0266 6.0000 -0.0266 3.8817 3.8816 0.0000 22 H 0.8389 1.0000 0.1611 0.9520 0.9519 0.0000 23 H 0.8332 1.0000 0.1668 0.9620 0.9620 0.0000 24 H 0.8085 1.0000 0.1915 0.9480 0.9480 0.0000 25 H 0.8190 1.0000 0.1810 0.9412 0.9412 0.0000 26 H 0.8398 1.0000 0.1602 0.9812 0.9812 0.0000 27 H 0.8432 1.0000 0.1568 0.9467 0.9466 0.0000 28 H 0.8132 1.0000 0.1868 0.9513 0.9513 0.0000 29 H 0.8331 1.0000 0.1669 0.9626 0.9626 0.0000 30 H 0.8420 1.0000 0.1580 0.9529 0.9529 0.0000 31 H 0.8432 1.0000 0.1568 0.9465 0.9465 0.0000 32 H 0.8461 1.0000 0.1539 0.9854 0.9854 0.0000 33 H 0.8203 1.0000 0.1797 0.9416 0.9416 0.0000 34 H 0.8665 1.0000 0.1335 0.9513 0.9512 0.0001 35 H 0.8392 1.0000 0.1608 0.9451 0.9451 0.0000 36 H 0.8508 1.0000 0.1492 0.9416 0.9416 0.0000 37 H 0.8504 1.0000 0.1496 0.9499 0.9499 0.0000 38 H 0.8679 1.0000 0.1321 0.9511 0.9510 0.0001 39 H 0.8400 1.0000 0.1600 0.9453 0.9453 0.0000 40 H 0.8492 1.0000 0.1508 0.9583 0.9582 0.0000 41 H 0.8496 1.0000 0.1504 0.9676 0.9676 0.0000 42 H 0.8586 1.0000 0.1414 0.9543 0.9542 0.0000 43 H 0.8455 1.0000 0.1545 0.9611 0.9611 0.0000 44 H 0.8493 1.0000 0.1507 0.9511 0.9510 0.0000 45 H 0.8533 1.0000 0.1467 0.9580 0.9580 0.0000 46 H 0.8433 1.0000 0.1567 0.9417 0.9417 0.0000 47 H 0.8505 1.0000 0.1495 0.9638 0.9638 0.0000 48 H 0.8517 1.0000 0.1483 0.9522 0.9522 0.0000 49 H 0.8544 1.0000 0.1456 0.9585 0.9585 0.0000 50 H 0.8602 1.0000 0.1398 0.9550 0.9549 0.0000 51 H 0.8499 1.0000 0.1501 0.9633 0.9633 0.0000 52 H 0.8485 1.0000 0.1515 0.9579 0.9579 0.0000 53 H 0.8517 1.0000 0.1483 0.9680 0.9680 0.0000 54 N 6.6052 7.0000 0.3948 3.5279 3.5259 0.0021 55 N 7.2323 7.0000 -0.2323 2.6727 2.6331 0.0396 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.2349 B( 0-Fe, 3-N ) : 0.4343 B( 0-Fe, 4-N ) : 0.4298 B( 0-Fe, 5-N ) : 0.4373 B( 0-Fe, 6-N ) : 0.4321 B( 0-Fe, 7-N ) : 0.9156 B( 0-Fe, 8-C ) : 0.1020 B( 0-Fe, 55-N ) : 0.1675 B( 1-O , 2-H ) : 0.8101 B( 3-N , 8-C ) : 0.9971 B( 3-N , 13-C ) : 0.9755 B( 3-N , 18-C ) : 1.0094 B( 4-N , 11-C ) : 0.9852 B( 4-N , 12-C ) : 1.0451 B( 4-N , 19-C ) : 0.9504 B( 5-N , 9-C ) : 0.9827 B( 5-N , 17-C ) : 0.9536 B( 5-N , 21-C ) : 1.0505 B( 6-N , 15-C ) : 0.9750 B( 6-N , 16-C ) : 1.0098 B( 6-N , 20-C ) : 0.9983 B( 7-N , 54-N ) : 1.4959 B( 7-N , 55-N ) : 0.4286 B( 8-C , 22-H ) : 0.8916 B( 8-C , 23-H ) : 0.8912 B( 8-C , 24-H ) : 0.8896 B( 9-C , 10-C ) : 1.1398 B( 9-C , 34-H ) : 0.8612 B( 9-C , 35-H ) : 0.8500 B( 10-C , 11-C ) : 1.1484 B( 10-C , 36-H ) : 0.8751 B( 10-C , 37-H ) : 0.9084 B( 11-C , 38-H ) : 0.8602 B( 11-C , 39-H ) : 0.8507 B( 12-C , 25-H ) : 0.8893 B( 12-C , 26-H ) : 0.8961 B( 12-C , 27-H ) : 0.8943 B( 13-C , 14-C ) : 1.1515 B( 13-C , 44-H ) : 0.8573 B( 13-C , 45-H ) : 0.8744 B( 14-C , 15-C ) : 1.1547 B( 14-C , 46-H ) : 0.8729 B( 14-C , 47-H ) : 0.8799 B( 15-C , 48-H ) : 0.8574 B( 15-C , 49-H ) : 0.8737 B( 16-C , 17-C ) : 1.2082 B( 16-C , 50-H ) : 0.8687 B( 16-C , 51-H ) : 0.8289 B( 17-C , 52-H ) : 0.8454 B( 17-C , 53-H ) : 0.8742 B( 18-C , 19-C ) : 1.2104 B( 18-C , 42-H ) : 0.8689 B( 18-C , 43-H ) : 0.8304 B( 19-C , 40-H ) : 0.8428 B( 19-C , 41-H ) : 0.8746 B( 20-C , 28-H ) : 0.8914 B( 20-C , 29-H ) : 0.8922 B( 20-C , 30-H ) : 0.8899 B( 21-C , 31-H ) : 0.8934 B( 21-C , 32-H ) : 0.8932 B( 21-C , 33-H ) : 0.8900 B( 54-N , 55-N ) : 1.9704 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 39 sec Total time .... 39.386 sec Sum of individual times .... 37.564 sec ( 95.4%) Fock matrix formation .... 33.885 sec ( 86.0%) Split-RI-J .... 3.449 sec ( 10.2% of F) Chain of spheres X .... 26.149 sec ( 77.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.490 sec ( 7.3% of F) Basis function eval. .... 0.254 sec ( 10.2% of XC) Density eval. .... 0.613 sec ( 24.6% of XC) XC-Functional eval. .... 0.024 sec ( 1.0% of XC) XC-Potential eval. .... 0.829 sec ( 33.3% of XC) Diagonalization .... 0.160 sec ( 0.4%) Density matrix formation .... 0.027 sec ( 0.1%) Population analysis .... 0.224 sec ( 0.6%) Initial guess .... 0.255 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.156 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.153 sec ( 0.4%) Grid generation .... 2.860 sec ( 7.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2272.587011394160 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 006_Freq_OH+.gbw Electron density file ... 006_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.053290, -0.022443 -0.262218) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.39604 -1.71266 -5.77088 Nuclear contribution : -1.24293 1.53133 7.92656 ----------------------------------------- Total Dipole Moment : 0.15311 -0.18133 2.15568 ----------------------------------------- Magnitude (a.u.) : 2.16870 Magnitude (Debye) : 5.51241 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.010739 0.009669 0.008353 Rotational constants in MHz : 321.961092 289.854621 250.426340 Dipole components along the rotational axes: x,y,z [a.u.] : 0.077636 -0.033880 2.167049 x,y,z [Debye]: 0.197334 -0.086116 5.508200 ************************************************************ * 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 ... 56 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 ( 0.2 sec) done ( 1.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 265.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.6 sec) Transforming the overlap derivative matrices ... done ( 0.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 33.4 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 ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 152.6 sec) Exchange-correlation integral derivatives ... done ( 214.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.7 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 235.2 sec) XC Response fock operator R(S(x)) ... done ( 93.4 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 11.7 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.497173725227 CP-SCF ITERATION 2: 0.010470288081 CP-SCF ITERATION 3: 0.003657518348 CP-SCF ITERATION 4: 0.001339373099 CP-SCF ITERATION 5: 0.000438742468 CP-SCF ITERATION 6: 0.000163890841 CP-SCF ITERATION 7: 0.000053103597 CP-SCF ITERATION 8: 0.000032380109 CP-SCF ITERATION 9: 0.000017074083 CP-SCF ITERATION 10: 0.000003652854 CP-SCF ITERATION 11: 0.000000977245 CP-SCF ITERATION 12: 0.000000514468 CP-SCF ITERATION 13: 0.000000175230 CP-SCF ITERATION 14: 0.000000055638 CP-SCF ITERATION 15: 0.000000022151 CP-SCF ITERATION 16: 0.000000009875 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.114862437504 CP-SCF ITERATION 2: 0.015909261781 CP-SCF ITERATION 3: 0.003443614239 CP-SCF ITERATION 4: 0.001811239015 CP-SCF ITERATION 5: 0.000493780745 CP-SCF ITERATION 6: 0.000099112245 CP-SCF ITERATION 7: 0.000011641213 CP-SCF ITERATION 8: 0.000002264564 CP-SCF ITERATION 9: 0.000002004310 CP-SCF ITERATION 10: 0.000000707087 CP-SCF ITERATION 11: 0.000000217739 CP-SCF ITERATION 12: 0.000000131739 CP-SCF ITERATION 13: 0.000000034254 CP-SCF ITERATION 14: 0.000000028194 CP-SCF ITERATION 15: 0.000000026799 CP-SCF ITERATION 16: 0.000000009954 ... done ( 4031.0 sec) Forming perturbed density Hessian contributions ... done ( 5.2 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 ( 3.8 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 603.0 sec) Exchange-correlation Hessian ... done ( 86.3 sec) Dipol derivatives ... done ( 10.7 sec) Total SCF Hessian time: 0 days 1 hours 36 min 28 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2368.4 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: 25.59 cm**-1 7: 38.80 cm**-1 8: 49.02 cm**-1 9: 123.10 cm**-1 10: 137.71 cm**-1 11: 148.15 cm**-1 12: 149.38 cm**-1 13: 171.96 cm**-1 14: 180.75 cm**-1 15: 200.44 cm**-1 16: 208.51 cm**-1 17: 217.66 cm**-1 18: 236.92 cm**-1 19: 239.64 cm**-1 20: 246.05 cm**-1 21: 254.92 cm**-1 22: 274.70 cm**-1 23: 289.25 cm**-1 24: 290.51 cm**-1 25: 291.10 cm**-1 26: 303.43 cm**-1 27: 312.70 cm**-1 28: 314.66 cm**-1 29: 318.17 cm**-1 30: 343.65 cm**-1 31: 351.86 cm**-1 32: 354.20 cm**-1 33: 361.21 cm**-1 34: 362.33 cm**-1 35: 408.99 cm**-1 36: 416.74 cm**-1 37: 433.94 cm**-1 38: 436.06 cm**-1 39: 444.08 cm**-1 40: 452.56 cm**-1 41: 455.69 cm**-1 42: 475.48 cm**-1 43: 491.84 cm**-1 44: 501.94 cm**-1 45: 502.35 cm**-1 46: 522.46 cm**-1 47: 530.74 cm**-1 48: 545.04 cm**-1 49: 567.09 cm**-1 50: 576.20 cm**-1 51: 593.59 cm**-1 52: 595.38 cm**-1 53: 662.95 cm**-1 54: 725.76 cm**-1 55: 730.93 cm**-1 56: 764.29 cm**-1 57: 775.41 cm**-1 58: 823.11 cm**-1 59: 873.09 cm**-1 60: 873.58 cm**-1 61: 881.88 cm**-1 62: 894.01 cm**-1 63: 924.60 cm**-1 64: 926.59 cm**-1 65: 948.49 cm**-1 66: 963.16 cm**-1 67: 967.53 cm**-1 68: 977.39 cm**-1 69: 979.82 cm**-1 70: 1000.63 cm**-1 71: 1008.22 cm**-1 72: 1028.28 cm**-1 73: 1043.95 cm**-1 74: 1044.20 cm**-1 75: 1065.11 cm**-1 76: 1081.24 cm**-1 77: 1087.99 cm**-1 78: 1107.27 cm**-1 79: 1111.74 cm**-1 80: 1118.98 cm**-1 81: 1126.38 cm**-1 82: 1142.93 cm**-1 83: 1150.50 cm**-1 84: 1154.21 cm**-1 85: 1161.70 cm**-1 86: 1171.20 cm**-1 87: 1192.17 cm**-1 88: 1207.85 cm**-1 89: 1211.88 cm**-1 90: 1218.50 cm**-1 91: 1251.16 cm**-1 92: 1264.20 cm**-1 93: 1271.27 cm**-1 94: 1276.71 cm**-1 95: 1278.73 cm**-1 96: 1302.85 cm**-1 97: 1310.83 cm**-1 98: 1320.65 cm**-1 99: 1330.01 cm**-1 100: 1336.52 cm**-1 101: 1357.12 cm**-1 102: 1366.67 cm**-1 103: 1368.04 cm**-1 104: 1373.56 cm**-1 105: 1390.87 cm**-1 106: 1402.01 cm**-1 107: 1402.59 cm**-1 108: 1409.22 cm**-1 109: 1413.57 cm**-1 110: 1414.86 cm**-1 111: 1416.68 cm**-1 112: 1421.38 cm**-1 113: 1421.44 cm**-1 114: 1425.62 cm**-1 115: 1426.06 cm**-1 116: 1432.30 cm**-1 117: 1434.75 cm**-1 118: 1436.00 cm**-1 119: 1436.68 cm**-1 120: 1437.44 cm**-1 121: 1440.73 cm**-1 122: 1444.94 cm**-1 123: 1446.26 cm**-1 124: 1447.76 cm**-1 125: 1449.52 cm**-1 126: 1453.01 cm**-1 127: 1456.68 cm**-1 128: 1461.06 cm**-1 129: 1462.36 cm**-1 130: 1468.15 cm**-1 131: 1475.32 cm**-1 132: 1478.19 cm**-1 133: 1489.29 cm**-1 134: 2270.98 cm**-1 135: 3041.01 cm**-1 136: 3042.23 cm**-1 137: 3043.29 cm**-1 138: 3043.41 cm**-1 139: 3045.96 cm**-1 140: 3046.17 cm**-1 141: 3047.04 cm**-1 142: 3050.20 cm**-1 143: 3059.84 cm**-1 144: 3061.06 cm**-1 145: 3066.66 cm**-1 146: 3069.86 cm**-1 147: 3078.68 cm**-1 148: 3080.87 cm**-1 149: 3098.09 cm**-1 150: 3102.46 cm**-1 151: 3110.07 cm**-1 152: 3124.71 cm**-1 153: 3141.06 cm**-1 154: 3142.54 cm**-1 155: 3145.95 cm**-1 156: 3150.07 cm**-1 157: 3154.00 cm**-1 158: 3157.52 cm**-1 159: 3157.74 cm**-1 160: 3160.68 cm**-1 161: 3161.65 cm**-1 162: 3164.30 cm**-1 163: 3204.24 cm**-1 164: 3209.79 cm**-1 165: 3220.42 cm**-1 166: 3227.39 cm**-1 167: 3800.91 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 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-0.005693 0.007007 0.000018 160 -0.135348 0.002442 0.020530 -0.008885 0.011126 0.000054 161 -0.320523 0.005763 0.048153 -0.017678 0.021389 0.000095 162 0.000028 0.000095 0.000137 -0.000082 0.000031 0.000229 163 -0.000055 0.000149 0.000081 -0.000096 -0.000005 -0.000265 164 -0.000156 -0.000152 0.000188 -0.000005 0.000124 -0.000569 165 0.000000 -0.000095 -0.000003 0.000039 -0.000016 -0.000122 166 0.000020 -0.000023 -0.000083 0.000046 0.000002 0.000137 167 0.000048 0.000046 -0.000077 0.000005 -0.000047 0.000335 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 25.59 8.777561 ( 2.158851 2.028049 0.062783) 7: 38.80 1.955161 ( 1.062999 -0.906287 0.061951) 8: 49.02 0.041562 ( -0.165972 0.102050 0.060010) 9: 123.10 10.862777 ( -2.483234 -2.153349 -0.243754) 10: 137.71 3.425597 ( 1.477211 1.114977 0.016418) 11: 148.15 3.309984 ( -1.609263 -0.019148 0.848463) 12: 149.38 71.345128 ( 6.327533 5.549594 0.713766) 13: 171.96 30.215286 ( -4.179982 -3.561407 -0.243749) 14: 180.75 8.788235 ( 1.093532 -0.454529 2.717688) 15: 200.44 1.333236 ( -0.902942 0.425475 0.580433) 16: 208.51 1.816469 ( -1.039178 -0.849815 -0.119968) 17: 217.66 19.465505 ( -3.390921 -2.812733 -0.235992) 18: 236.92 0.306348 ( -0.071268 0.474048 -0.276671) 19: 239.64 2.384111 ( -0.099094 0.644892 1.399430) 20: 246.05 14.736351 ( 2.973262 2.425021 0.123838) 21: 254.92 2.584149 ( -0.957396 1.154602 -0.578305) 22: 274.70 10.041652 ( -1.944987 2.394254 -0.725414) 23: 289.25 16.372042 ( -2.950657 -2.696426 -0.628451) 24: 290.51 3.312932 ( 1.576330 0.460967 -0.784618) 25: 291.10 1.235215 ( 0.774166 0.792926 -0.084559) 26: 303.43 6.108705 ( -0.805363 1.679310 -1.624812) 27: 312.70 21.876243 ( -3.476658 0.661515 -3.058021) 28: 314.66 28.912911 ( 2.714826 4.417769 -1.423359) 29: 318.17 36.317157 ( 4.613459 3.877102 0.035151) 30: 343.65 3.115323 ( 0.241892 -0.166430 -1.740434) 31: 351.86 0.127115 ( 0.294595 -0.082945 -0.182890) 32: 354.20 0.222719 ( 0.037330 0.454749 0.120535) 33: 361.21 9.567597 ( 1.872851 -2.270663 -0.950850) 34: 362.33 2.134808 ( -0.279732 -0.104908 -1.430228) 35: 408.99 8.193206 ( 0.567096 -0.584128 2.744158) 36: 416.74 14.915507 ( -2.859881 -2.583803 -0.246074) 37: 433.94 10.044647 ( 2.563208 1.854698 -0.186309) 38: 436.06 13.231282 ( 0.551975 -1.760437 -3.134879) 39: 444.08 29.034401 ( -0.336882 -0.269484 5.371060) 40: 452.56 3.874891 ( -1.477652 -1.299221 -0.058839) 41: 455.69 0.717694 ( -0.236829 0.056026 0.811460) 42: 475.48 5.155114 ( 1.503645 -1.701146 0.016365) 43: 491.84 0.007239 ( 0.003812 -0.036087 -0.076958) 44: 501.94 3.512948 ( 1.059599 -1.530616 0.217749) 45: 502.35 7.543360 ( 2.155285 1.702079 0.032168) 46: 522.46 6.221100 ( -1.977898 -1.500954 0.236974) 47: 530.74 11.633332 ( -0.258176 0.137580 3.398198) 48: 545.04 4.980426 ( -1.482984 1.644208 -0.278864) 49: 567.09 12.937527 ( 2.718507 2.337269 0.290554) 50: 576.20 11.111785 ( 1.540449 -1.949787 2.221966) 51: 593.59 1.654694 ( 0.992340 -0.630105 -0.522420) 52: 595.38 0.942125 ( 0.329217 -0.840592 -0.356576) 53: 662.95 537.221852 ( 1.794845 -1.931203 -23.027610) 54: 725.76 37.478340 ( -3.589821 3.947557 3.001385) 55: 730.93 120.905708 ( 3.558472 -3.886698 -9.650728) 56: 764.29 0.741338 ( 0.144953 -0.137906 -0.837442) 57: 775.41 0.219343 ( -0.336159 -0.309586 -0.102452) 58: 823.11 72.627778 ( 6.441807 5.579383 0.037346) 59: 873.09 4.698085 ( 1.399113 -1.642870 0.203826) 60: 873.58 0.255011 ( -0.244058 -0.441775 -0.016775) 61: 881.88 5.245254 ( 1.353071 -1.661784 -0.808040) 62: 894.01 0.140323 ( 0.228109 0.222146 0.197333) 63: 924.60 19.151641 ( 2.865762 -3.148435 1.013119) 64: 926.59 3.447324 ( -1.249655 -1.370874 0.079948) 65: 948.49 0.867145 ( -0.626633 -0.687787 -0.037744) 66: 963.16 1.715037 ( -0.710659 0.959342 -0.538204) 67: 967.53 6.872179 ( -1.069438 1.415474 -1.930004) 68: 977.39 4.731254 ( 1.192975 1.807356 0.203787) 69: 979.82 91.551811 ( -6.346895 6.980146 1.595709) 70: 1000.63 58.234726 ( -4.923342 5.284366 2.463922) 71: 1008.22 40.267449 ( -4.498299 -4.474017 -0.126215) 72: 1028.28 18.652140 ( -2.787869 3.031867 1.299118) 73: 1043.95 12.855570 ( 2.759635 1.661080 1.575056) 74: 1044.20 22.062810 ( 0.014063 -2.042618 4.229695) 75: 1065.11 4.243098 ( -0.348952 0.400831 -1.990142) 76: 1081.24 57.008298 ( 5.695722 4.956343 0.041362) 77: 1087.99 1.935961 ( -0.332186 0.428737 -1.281326) 78: 1107.27 11.820183 ( -2.577097 -2.275685 -0.003423) 79: 1111.74 8.517501 ( -2.325504 -1.763207 -0.025171) 80: 1118.98 1.379083 ( -0.933379 -0.706130 -0.096267) 81: 1126.38 40.760220 ( 1.750719 -2.053445 5.786066) 82: 1142.93 0.533914 ( -0.374450 -0.610819 -0.143533) 83: 1150.50 28.022956 ( -3.500352 3.959113 0.309702) 84: 1154.21 1.947118 ( 0.609952 1.252210 0.083949) 85: 1161.70 23.975714 ( 2.709841 -3.078440 -2.675011) 86: 1171.20 4.977600 ( -1.740699 -1.386767 -0.156344) 87: 1192.17 7.254053 ( 1.303691 -1.548879 -1.776349) 88: 1207.85 16.337736 ( -0.517075 0.458893 -3.982435) 89: 1211.88 12.900641 ( -2.731192 -2.332525 -0.023603) 90: 1218.50 1.189207 ( 0.442210 -0.740559 -0.667255) 91: 1251.16 10.195241 ( 2.427902 2.072235 -0.079849) 92: 1264.20 0.168421 ( 0.039571 0.348260 -0.213471) 93: 1271.27 2.593571 ( -1.149913 -1.121307 0.118076) 94: 1276.71 8.487800 ( -1.317423 0.917730 -2.431043) 95: 1278.73 3.155679 ( 1.076115 1.376034 -0.322780) 96: 1302.85 24.344764 ( -0.988226 0.972102 -4.735313) 97: 1310.83 0.067442 ( -0.197277 -0.114661 -0.124004) 98: 1320.65 2.983200 ( 1.243165 1.198326 -0.041888) 99: 1330.01 1.005662 ( -0.037375 -0.013975 -1.002033) 100: 1336.52 23.686008 ( -0.524202 0.573068 4.804458) 101: 1357.12 3.343082 ( 1.343042 1.234628 0.122529) 102: 1366.67 4.954717 ( -1.729506 -1.288628 0.550421) 103: 1368.04 2.731245 ( -0.653790 -0.523775 -1.424592) 104: 1373.56 2.061568 ( 1.072771 0.943020 -0.146436) 105: 1390.87 16.224621 ( 2.581369 -3.058390 0.455421) 106: 1402.01 3.892635 ( -1.910866 -0.444932 -0.207992) 107: 1402.59 8.492290 ( -1.362342 2.564731 -0.241808) 108: 1409.22 20.546799 ( 2.902571 -3.084556 1.614743) 109: 1413.57 7.964093 ( 1.253759 2.501415 0.367565) 110: 1414.86 86.211056 ( -6.242743 6.120784 3.126536) 111: 1416.68 9.184717 ( 1.287119 2.733471 0.237021) 112: 1421.38 8.047271 ( -0.860037 2.086446 -1.718822) 113: 1421.44 7.556828 ( -2.352769 -1.342011 -0.469375) 114: 1425.62 27.658716 ( -1.382636 -0.303017 -5.065098) 115: 1426.06 10.740552 ( 1.416336 1.989590 -2.185424) 116: 1432.30 1.389492 ( 0.769811 0.587766 0.671873) 117: 1434.75 21.291749 ( 3.414046 3.007593 0.768393) 118: 1436.00 5.354830 ( 0.461959 0.196714 2.258922) 119: 1436.68 23.013058 ( 1.736224 2.252486 3.863275) 120: 1437.44 37.330829 ( -2.969199 -1.513743 5.120866) 121: 1440.73 34.534773 ( -0.420653 -0.019681 -5.861522) 122: 1444.94 46.470842 ( 4.419753 4.992565 -1.418070) 123: 1446.26 32.137309 ( -4.484474 -0.609513 -3.413986) 124: 1447.76 21.954280 ( -3.322904 -3.263128 0.514374) 125: 1449.52 13.136083 ( -1.527357 -3.285636 0.088674) 126: 1453.01 49.028601 ( 4.858722 -4.806380 -1.523198) 127: 1456.68 4.077975 ( -0.824404 1.459300 -1.126399) 128: 1461.06 23.753678 ( -0.584711 1.860907 4.466410) 129: 1462.36 10.437418 ( -1.503414 0.218699 2.851199) 130: 1468.15 3.402057 ( -1.051120 1.135199 1.004255) 131: 1475.32 17.134101 ( -3.255514 -2.389414 -0.909081) 132: 1478.19 43.403281 ( 1.404368 -2.442207 5.955389) 133: 1489.29 280.256721 ( 2.666703 -3.053912 -16.242507) 134: 2270.98 1663.881716 ( -8.790868 10.131627 38.522104) 135: 3041.01 9.597370 ( -1.434014 -2.319833 -1.469472) 136: 3042.23 0.423308 ( 0.059179 -0.614216 -0.206265) 137: 3043.29 20.841921 ( -2.419330 0.120478 3.869657) 138: 3043.41 4.598559 ( -2.054238 -0.388770 0.476992) 139: 3045.96 10.603566 ( -2.800950 0.834079 -1.436161) 140: 3046.17 41.775733 ( 3.210751 5.608503 -0.107257) 141: 3047.04 10.436046 ( -0.928795 3.073574 -0.355708) 142: 3050.20 20.702686 ( -4.331313 0.979538 -0.991424) 143: 3059.84 17.500747 ( 1.202231 3.714941 -1.501532) 144: 3061.06 15.324810 ( 3.526649 0.098408 1.696430) 145: 3066.66 16.581433 ( 2.749021 -3.003994 0.018189) 146: 3069.86 3.001223 ( 1.118788 -1.196150 -0.564590) 147: 3078.68 17.319978 ( -2.478018 -3.341238 -0.124635) 148: 3080.87 12.928491 ( -3.198550 -1.634064 0.166139) 149: 3098.09 4.797500 ( 1.008242 1.878736 0.501298) 150: 3102.46 10.897173 ( 1.561839 -1.217105 -2.641304) 151: 3110.07 5.938420 ( -0.784385 0.889843 -2.128694) 152: 3124.71 5.608522 ( -0.247536 0.322259 2.333109) 153: 3141.06 0.603410 ( 0.540265 -0.392440 -0.396881) 154: 3142.54 0.574479 ( -0.408152 0.485945 0.414425) 155: 3145.95 0.525678 ( 0.570986 -0.050081 0.444010) 156: 3150.07 1.435185 ( -0.411946 0.781131 -0.809518) 157: 3154.00 1.671094 ( -0.888470 -0.563614 -0.751035) 158: 3157.52 0.501614 ( 0.032816 0.374979 0.599940) 159: 3157.74 2.619050 ( 0.334898 0.456383 -1.516116) 160: 3160.68 1.452182 ( -0.241415 0.110861 1.175420) 161: 3161.65 2.890101 ( 0.077188 0.024063 -1.698106) 162: 3164.30 2.448913 ( 0.031236 -0.108526 1.560820) 163: 3204.24 2.608877 ( -0.224713 -1.579742 0.250592) 164: 3209.79 2.552123 ( -1.520950 0.294526 -0.389984) 165: 3220.42 2.336323 ( 1.356772 0.703828 0.010872) 166: 3227.39 5.184108 ( 1.316715 -1.717196 0.708243) 167: 3800.91 308.038006 ( 5.223087 -6.185974 15.572125) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 162 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 371.32 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. 25.59 E(vib) ... 0.56 freq. 38.80 E(vib) ... 0.54 freq. 49.02 E(vib) ... 0.53 freq. 123.10 E(vib) ... 0.43 freq. 137.71 E(vib) ... 0.42 freq. 148.15 E(vib) ... 0.41 freq. 149.38 E(vib) ... 0.40 freq. 171.96 E(vib) ... 0.38 freq. 180.75 E(vib) ... 0.37 freq. 200.44 E(vib) ... 0.35 freq. 208.51 E(vib) ... 0.34 freq. 217.66 E(vib) ... 0.33 freq. 236.92 E(vib) ... 0.32 freq. 239.64 E(vib) ... 0.31 freq. 246.05 E(vib) ... 0.31 freq. 254.92 E(vib) ... 0.30 freq. 274.70 E(vib) ... 0.28 freq. 289.25 E(vib) ... 0.27 freq. 290.51 E(vib) ... 0.27 freq. 291.10 E(vib) ... 0.27 freq. 303.43 E(vib) ... 0.26 freq. 312.70 E(vib) ... 0.25 freq. 314.66 E(vib) ... 0.25 freq. 318.17 E(vib) ... 0.25 freq. 343.65 E(vib) ... 0.23 freq. 351.86 E(vib) ... 0.23 freq. 354.20 E(vib) ... 0.22 freq. 361.21 E(vib) ... 0.22 freq. 362.33 E(vib) ... 0.22 freq. 408.99 E(vib) ... 0.19 freq. 416.74 E(vib) ... 0.18 freq. 433.94 E(vib) ... 0.17 freq. 436.06 E(vib) ... 0.17 freq. 444.08 E(vib) ... 0.17 freq. 452.56 E(vib) ... 0.16 freq. 455.69 E(vib) ... 0.16 freq. 475.48 E(vib) ... 0.15 freq. 491.84 E(vib) ... 0.14 freq. 501.94 E(vib) ... 0.14 freq. 502.35 E(vib) ... 0.14 freq. 522.46 E(vib) ... 0.13 freq. 530.74 E(vib) ... 0.13 freq. 545.04 E(vib) ... 0.12 freq. 567.09 E(vib) ... 0.11 freq. 576.20 E(vib) ... 0.11 freq. 593.59 E(vib) ... 0.10 freq. 595.38 E(vib) ... 0.10 freq. 662.95 E(vib) ... 0.08 freq. 725.76 E(vib) ... 0.06 freq. 730.93 E(vib) ... 0.06 freq. 764.29 E(vib) ... 0.06 freq. 775.41 E(vib) ... 0.05 freq. 823.11 E(vib) ... 0.05 freq. 873.09 E(vib) ... 0.04 freq. 873.58 E(vib) ... 0.04 freq. 881.88 E(vib) ... 0.04 freq. 894.01 E(vib) ... 0.03 freq. 924.60 E(vib) ... 0.03 freq. 926.59 E(vib) ... 0.03 freq. 948.49 E(vib) ... 0.03 freq. 963.16 E(vib) ... 0.03 freq. 967.53 E(vib) ... 0.03 freq. 977.39 E(vib) ... 0.03 freq. 979.82 E(vib) ... 0.02 freq. 1000.63 E(vib) ... 0.02 freq. 1008.22 E(vib) ... 0.02 freq. 1028.28 E(vib) ... 0.02 freq. 1043.95 E(vib) ... 0.02 freq. 1044.20 E(vib) ... 0.02 freq. 1065.11 E(vib) ... 0.02 freq. 1081.24 E(vib) ... 0.02 freq. 1087.99 E(vib) ... 0.02 freq. 1107.27 E(vib) ... 0.02 freq. 1111.74 E(vib) ... 0.01 freq. 1118.98 E(vib) ... 0.01 freq. 1126.38 E(vib) ... 0.01 freq. 1142.93 E(vib) ... 0.01 freq. 1150.50 E(vib) ... 0.01 freq. 1154.21 E(vib) ... 0.01 freq. 1161.70 E(vib) ... 0.01 freq. 1171.20 E(vib) ... 0.01 freq. 1192.17 E(vib) ... 0.01 freq. 1207.85 E(vib) ... 0.01 freq. 1211.88 E(vib) ... 0.01 freq. 1218.50 E(vib) ... 0.01 freq. 1251.16 E(vib) ... 0.01 freq. 1264.20 E(vib) ... 0.01 freq. 1271.27 E(vib) ... 0.01 freq. 1276.71 E(vib) ... 0.01 freq. 1278.73 E(vib) ... 0.01 freq. 1302.85 E(vib) ... 0.01 freq. 1310.83 E(vib) ... 0.01 freq. 1320.65 E(vib) ... 0.01 freq. 1330.01 E(vib) ... 0.01 freq. 1336.52 E(vib) ... 0.01 freq. 1357.12 E(vib) ... 0.01 freq. 1366.67 E(vib) ... 0.01 freq. 1368.04 E(vib) ... 0.01 freq. 1373.56 E(vib) ... 0.01 freq. 1390.87 E(vib) ... 0.00 freq. 1402.01 E(vib) ... 0.00 freq. 1402.59 E(vib) ... 0.00 freq. 1409.22 E(vib) ... 0.00 freq. 1413.57 E(vib) ... 0.00 freq. 1414.86 E(vib) ... 0.00 freq. 1416.68 E(vib) ... 0.00 freq. 1421.38 E(vib) ... 0.00 freq. 1421.44 E(vib) ... 0.00 freq. 1425.62 E(vib) ... 0.00 freq. 1426.06 E(vib) ... 0.00 freq. 1432.30 E(vib) ... 0.00 freq. 1434.75 E(vib) ... 0.00 freq. 1436.00 E(vib) ... 0.00 freq. 1436.68 E(vib) ... 0.00 freq. 1437.44 E(vib) ... 0.00 freq. 1440.73 E(vib) ... 0.00 freq. 1444.94 E(vib) ... 0.00 freq. 1446.26 E(vib) ... 0.00 freq. 1447.76 E(vib) ... 0.00 freq. 1449.52 E(vib) ... 0.00 freq. 1453.01 E(vib) ... 0.00 freq. 1456.68 E(vib) ... 0.00 freq. 1461.06 E(vib) ... 0.00 freq. 1462.36 E(vib) ... 0.00 freq. 1468.15 E(vib) ... 0.00 freq. 1475.32 E(vib) ... 0.00 freq. 1478.19 E(vib) ... 0.00 freq. 1489.29 E(vib) ... 0.00 freq. 2270.98 E(vib) ... 0.00 freq. 3041.01 E(vib) ... 0.00 freq. 3042.23 E(vib) ... 0.00 freq. 3043.29 E(vib) ... 0.00 freq. 3043.41 E(vib) ... 0.00 freq. 3045.96 E(vib) ... 0.00 freq. 3046.17 E(vib) ... 0.00 freq. 3047.04 E(vib) ... 0.00 freq. 3050.20 E(vib) ... 0.00 freq. 3059.84 E(vib) ... 0.00 freq. 3061.06 E(vib) ... 0.00 freq. 3066.66 E(vib) ... 0.00 freq. 3069.86 E(vib) ... 0.00 freq. 3078.68 E(vib) ... 0.00 freq. 3080.87 E(vib) ... 0.00 freq. 3098.09 E(vib) ... 0.00 freq. 3102.46 E(vib) ... 0.00 freq. 3110.07 E(vib) ... 0.00 freq. 3124.71 E(vib) ... 0.00 freq. 3141.06 E(vib) ... 0.00 freq. 3142.54 E(vib) ... 0.00 freq. 3145.95 E(vib) ... 0.00 freq. 3150.07 E(vib) ... 0.00 freq. 3154.00 E(vib) ... 0.00 freq. 3157.52 E(vib) ... 0.00 freq. 3157.74 E(vib) ... 0.00 freq. 3160.68 E(vib) ... 0.00 freq. 3161.65 E(vib) ... 0.00 freq. 3164.30 E(vib) ... 0.00 freq. 3204.24 E(vib) ... 0.00 freq. 3209.79 E(vib) ... 0.00 freq. 3220.42 E(vib) ... 0.00 freq. 3227.39 E(vib) ... 0.00 freq. 3800.91 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 ... -2272.58701139 Eh Zero point energy ... 0.50041773 Eh 314.02 kcal/mol Thermal vibrational correction ... 0.02129820 Eh 13.36 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 -2272.06246292 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02413074 Eh 15.14 kcal/mol Non-thermal (ZPE) correction 0.50041773 Eh 314.02 kcal/mol ----------------------------------------------------------------------- Total correction 0.52454847 Eh 329.16 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2272.06246292 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2272.06151871 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: 0.010739 0.009669 0.008353 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 ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.03571574 Eh 22.41 kcal/mol Rotational entropy ... 0.01610016 Eh 10.10 kcal/mol Translational entropy ... 0.02072922 Eh 13.01 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07358241 Eh 46.17 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2272.06151871 Eh Total entropy correction ... -0.07358241 Eh -46.17 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2272.13510112 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.45191027 Eh 283.58 kcal/mol Timings for individual modules: Sum of individual times ... 5831.553 sec (= 97.193 min) GTO integral calculation ... 1.708 sec (= 0.028 min) 0.0 % SCF iterations ... 39.887 sec (= 0.665 min) 0.7 % Analytical frequency calculation... 5789.958 sec (= 96.499 min) 99.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 37 minutes 15 seconds 265 msec