***************** * 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). cite the ECPs for Ru [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Ru [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 044_Freq_OH+.inp | 1> #Calculationg Optimization for [RuVI(O)(???,O)]2+H+ Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens MORead | 3> | 4> %MOInp "044_Opt_OH+.gbw" | 5> | 6> %MaxCore 2400 | 7> | 8> %SCF | 9> SOSCFStart 0.000111 | 10> SOSCFMaxIt 500 | 11> MaxIter 500 | 12> end | 13> | 14> * xyz 3 1 | 15> Ru -0.42196108432440 0.26986814498825 0.19790487657076 newGTO "def2-TZVPP" end | 16> O -0.68703215236092 0.45786434289080 1.96175614241044 newGTO "def2-TZVP" end | 17> H -0.89594707055083 0.58526940394226 2.90064128667659 newGTO "def2-TZVP" end | 18> O 1.61774842449374 -0.11484155319105 0.39580319989572 newGTO "def2-TZVP" end | 19> N -0.00333810299885 2.32415401860054 -0.01367732546592 newGTO "def2-TZVP" end | 20> N -2.51981819226339 0.20441168083578 -0.12682215867659 newGTO "def2-TZVP" end | 21> O -0.56668406057292 -1.79587113042462 0.30545550273354 newGTO "def2-TZVP" end | 22> O -0.24122618533081 0.06817068365941 -1.43417576093624 newGTO "def2-TZVP" end | 23> C -3.13201720765148 1.54915851331978 -0.32214407999649 | 24> C -2.29789613581146 2.52609243813664 -1.11393165502686 | 25> C -1.20456386142175 3.16774695539623 -0.29691330668053 | 26> C 0.64787103349006 2.84704242958231 1.21814378368844 | 27> C 1.82865636387719 -1.55687355384723 0.56528098337884 | 28> C 0.58205365965245 -2.18583909959232 1.10518300913225 | 29> C -2.74258865722680 -0.58976459004045 -1.36208710514710 | 30> C 0.95618564033351 2.42573226934616 -1.14228570062983 | 31> C -3.20077727292481 -0.46543744200739 1.01155826388797 | 32> H 0.97027397664753 3.88041165586716 1.01319363085155 | 33> H -0.07677747565374 2.84559907147015 2.04050710240736 | 34> H 1.52262058412508 2.24341833130774 1.48957514408795 | 35> H -3.07286882991717 0.13307792916660 1.92114816849621 | 36> H -4.27279684989386 -0.52499051874468 0.76737662096223 | 37> H -2.80475833512600 -1.47742227750807 1.16177943042254 | 38> H -4.10269403755139 1.37990312642231 -0.81403051324620 | 39> H -3.33544643064189 1.95661306495267 0.67731216302106 | 40> H -2.97579830190456 3.34485549966407 -1.40334952178738 | 41> H -1.93339743447284 2.10866011947333 -2.06538343226479 | 42> H -0.83599520095758 4.07584298065369 -0.79679872025214 | 43> H -1.61388195338485 3.47067918386832 0.67560205983497 | 44> C -2.03609494068654 -1.90182606671325 -1.57051858272608 | 45> H -3.82883171075737 -0.77164420394201 -1.41116921104769 | 46> H -2.49776488452442 0.06071866395100 -2.21545557596562 | 47> C -0.99188329653082 -2.48222375819918 -0.81964409212713 | 48> C -2.46440802186671 -2.60688322838681 -2.70138374468574 | 49> C -1.89609411362957 -3.81383878498015 -3.06963999020048 | 50> C -0.85994929245231 -4.35887847258145 -2.30369782379250 | 51> C -0.40896910613725 -3.69761615353732 -1.17553572788936 | 52> H -3.27288902056885 -2.18145770659120 -3.30219501815082 | 53> H -2.26156509266358 -4.33861226683297 -3.95536725543328 | 54> H -0.39671388661369 -5.30585412961214 -2.58997171126739 | 55> H 0.39677774673773 -4.13607662101844 -0.58849072936014 | 56> C 2.61576348093120 0.58629560708807 -0.28873817222426 | 57> C 2.29867483358428 1.77620640385494 -0.97218520872107 | 58> H 0.44788430969714 2.04432668921621 -2.04405122501691 | 59> H 1.12330746069254 3.49920796371154 -1.31171345999160 | 60> C 3.91985962655138 0.09322639205502 -0.24809955485293 | 61> C 4.93327825432063 0.76119450105852 -0.91654640563876 | 62> C 4.64910770074916 1.92937224679206 -1.61870222694939 | 63> C 3.35252745050939 2.42393450413774 -1.62626528806622 | 64> H 4.16379509365113 -0.80679887080674 0.31260111360986 | 65> H 5.95016416508384 0.36270485001907 -0.87695044933480 | 66> H 5.43937049774955 2.46740799649555 -2.14717404607537 | 67> H 3.13512493694706 3.35171462441881 -2.16166263475032 | 68> H 0.68812893283583 -3.27759781567496 1.12722904112102 | 69> H 0.33555516629169 -1.84312155475068 2.11858159342785 | 70> H 2.62762008698140 -1.71478456920015 1.30330375650628 | 71> H 2.12250877343989 -1.96238791815949 -0.41392945874549 | 72> * | 73> | 74> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Ru -0.421961 0.269868 0.197905 O -0.687032 0.457864 1.961756 H -0.895947 0.585269 2.900641 O 1.617748 -0.114842 0.395803 N -0.003338 2.324154 -0.013677 N -2.519818 0.204412 -0.126822 O -0.566684 -1.795871 0.305456 O -0.241226 0.068171 -1.434176 C -3.132017 1.549159 -0.322144 C -2.297896 2.526092 -1.113932 C -1.204564 3.167747 -0.296913 C 0.647871 2.847042 1.218144 C 1.828656 -1.556874 0.565281 C 0.582054 -2.185839 1.105183 C -2.742589 -0.589765 -1.362087 C 0.956186 2.425732 -1.142286 C -3.200777 -0.465437 1.011558 H 0.970274 3.880412 1.013194 H -0.076777 2.845599 2.040507 H 1.522621 2.243418 1.489575 H -3.072869 0.133078 1.921148 H -4.272797 -0.524991 0.767377 H -2.804758 -1.477422 1.161779 H -4.102694 1.379903 -0.814031 H -3.335446 1.956613 0.677312 H -2.975798 3.344855 -1.403350 H -1.933397 2.108660 -2.065383 H -0.835995 4.075843 -0.796799 H -1.613882 3.470679 0.675602 C -2.036095 -1.901826 -1.570519 H -3.828832 -0.771644 -1.411169 H -2.497765 0.060719 -2.215456 C -0.991883 -2.482224 -0.819644 C -2.464408 -2.606883 -2.701384 C -1.896094 -3.813839 -3.069640 C -0.859949 -4.358878 -2.303698 C -0.408969 -3.697616 -1.175536 H -3.272889 -2.181458 -3.302195 H -2.261565 -4.338612 -3.955367 H -0.396714 -5.305854 -2.589972 H 0.396778 -4.136077 -0.588491 C 2.615763 0.586296 -0.288738 C 2.298675 1.776206 -0.972185 H 0.447884 2.044327 -2.044051 H 1.123307 3.499208 -1.311713 C 3.919860 0.093226 -0.248100 C 4.933278 0.761195 -0.916546 C 4.649108 1.929372 -1.618702 C 3.352527 2.423935 -1.626265 H 4.163795 -0.806799 0.312601 H 5.950164 0.362705 -0.876950 H 5.439370 2.467408 -2.147174 H 3.135125 3.351715 -2.161663 H 0.688129 -3.277598 1.127229 H 0.335555 -1.843122 2.118582 H 2.627620 -1.714785 1.303304 H 2.122509 -1.962388 -0.413929 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Ru 16.0000* 0 101.070 -0.797391 0.509977 0.373986 1 O 8.0000 0 15.999 -1.298303 0.865238 3.707182 2 H 1.0000 0 1.008 -1.693095 1.105999 5.481418 3 O 8.0000 0 15.999 3.057101 -0.217019 0.747960 4 N 7.0000 0 14.007 -0.006308 4.392015 -0.025846 5 N 7.0000 0 14.007 -4.761766 0.386282 -0.239659 6 O 8.0000 0 15.999 -1.070878 -3.393705 0.577227 7 O 8.0000 0 15.999 -0.455851 0.128824 -2.710199 8 C 6.0000 0 12.011 -5.918655 2.927485 -0.608764 9 C 6.0000 0 12.011 -4.342394 4.773623 -2.105026 10 C 6.0000 0 12.011 -2.276296 5.986174 -0.561085 11 C 6.0000 0 12.011 1.224299 5.380130 2.301958 12 C 6.0000 0 12.011 3.455660 -2.942065 1.068226 13 C 6.0000 0 12.011 1.099922 -4.130637 2.088493 14 C 6.0000 0 12.011 -5.182741 -1.114494 -2.573972 15 C 6.0000 0 12.011 1.806929 4.583970 -2.158607 16 C 6.0000 0 12.011 -6.048592 -0.879549 1.911568 17 H 1.0000 0 1.008 1.833552 7.332915 1.914658 18 H 1.0000 0 1.008 -0.145088 5.377403 3.856000 19 H 1.0000 0 1.008 2.877336 4.239446 2.814889 20 H 1.0000 0 1.008 -5.806881 0.251481 3.630444 21 H 1.0000 0 1.008 -8.074416 -0.992088 1.450132 22 H 1.0000 0 1.008 -5.300225 -2.791923 2.195445 23 H 1.0000 0 1.008 -7.752968 2.607639 -1.538295 24 H 1.0000 0 1.008 -6.303080 3.697463 1.279934 25 H 1.0000 0 1.008 -5.623444 6.320861 -2.651946 26 H 1.0000 0 1.008 -3.653592 3.984790 -3.903009 27 H 1.0000 0 1.008 -1.579802 7.702227 -1.505731 28 H 1.0000 0 1.008 -3.049795 6.558633 1.276703 29 C 6.0000 0 12.011 -3.847662 -3.593930 -2.967850 30 H 1.0000 0 1.008 -7.235443 -1.458196 -2.666723 31 H 1.0000 0 1.008 -4.720092 0.114742 -4.186604 32 C 6.0000 0 12.011 -1.874388 -4.690723 -1.548903 33 C 6.0000 0 12.011 -4.657056 -4.926295 -5.104875 34 C 6.0000 0 12.011 -3.583099 -7.207111 -5.800779 35 C 6.0000 0 12.011 -1.625069 -8.237087 -4.353358 36 C 6.0000 0 12.011 -0.772840 -6.987482 -2.221441 37 H 1.0000 0 1.008 -6.184864 -4.122358 -6.240244 38 H 1.0000 0 1.008 -4.273739 -8.198789 -7.474561 39 H 1.0000 0 1.008 -0.749681 -10.026611 -4.894337 40 H 1.0000 0 1.008 0.749801 -7.816052 -1.112086 41 C 6.0000 0 12.011 4.943077 1.107938 -0.545636 42 C 6.0000 0 12.011 4.343866 3.356544 -1.837164 43 H 1.0000 0 1.008 0.846379 3.863218 -3.862697 44 H 1.0000 0 1.008 2.122743 6.612545 -2.478779 45 C 6.0000 0 12.011 7.407461 0.176172 -0.468840 46 C 6.0000 0 12.011 9.322545 1.438449 -1.732022 47 C 6.0000 0 12.011 8.785540 3.645985 -3.058904 48 C 6.0000 0 12.011 6.335359 4.580572 -3.073196 49 H 1.0000 0 1.008 7.868432 -1.524629 0.590730 50 H 1.0000 0 1.008 11.244181 0.685413 -1.657196 51 H 1.0000 0 1.008 10.278921 4.662725 -4.057571 52 H 1.0000 0 1.008 5.924528 6.333823 -4.084950 53 H 1.0000 0 1.008 1.300375 -6.193762 2.130154 54 H 1.0000 0 1.008 0.634107 -3.482995 4.003539 55 H 1.0000 0 1.008 4.965482 -3.240473 2.462887 56 H 1.0000 0 1.008 4.010960 -3.708376 -0.782213 * core charge reduced due to ECP -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.793537434664 0.00000000 0.00000000 H 2 1 0 0.970248837540 175.74568064 0.00000000 O 1 2 3 2.085085172987 94.04702831 168.99853648 N 1 2 3 2.107155115134 91.48539400 79.17712509 N 1 2 3 2.123849486534 90.43612279 336.98418064 O 1 2 3 2.073593651376 92.47012267 252.23245005 O 1 2 3 1.654398433554 177.57736692 314.57572005 C 6 1 2 1.490396702514 113.45102679 88.16175503 C 9 6 1 1.509001464518 115.20427817 37.87627750 C 5 1 2 1.494929759810 114.17548334 270.13777651 C 5 1 2 1.488243553570 110.26426966 32.01764624 C 4 1 2 1.467195000300 109.44642739 89.21846168 C 7 1 2 1.453009790516 103.93015261 294.79650123 C 6 1 2 1.485335691775 106.96437586 207.35129112 C 5 1 2 1.484843702055 105.74735733 149.47567906 C 6 1 2 1.486039401694 110.45039163 325.97166160 H 12 5 1 1.101726000754 107.67516420 172.45342589 H 12 5 1 1.096083469933 109.34481481 291.38093291 H 12 5 1 1.096915590081 111.12577264 52.90890821 H 17 6 1 1.096327968215 109.63474958 64.75853728 H 17 6 1 1.101089104975 107.49588896 183.22260989 H 17 6 1 1.097046355107 110.81123070 302.70359326 H 9 6 1 1.101277965508 106.37450557 160.84496524 H 9 6 1 1.098323924040 106.95067615 275.46928733 H 10 9 6 1.101674634053 106.19208985 164.92570964 H 10 9 6 1.101076531560 113.01386092 50.35999554 H 11 5 1 1.100166657951 106.42018134 203.72670551 H 11 5 1 1.097768360614 106.70729333 89.23049532 C 15 6 1 1.504686801605 120.73115218 46.60706412 H 15 6 1 1.102457807998 105.84336480 169.75060847 H 15 6 1 1.100592972170 107.18494128 283.00257319 C 7 1 2 1.384818911724 118.23175896 153.13016283 C 30 15 6 1.399790595508 114.04461788 172.83548993 C 34 30 15 1.383956312984 121.91002965 178.02022159 C 35 34 30 1.399046730383 119.88121030 359.82514607 C 36 35 34 1.383257278191 120.11468435 0.39403358 H 34 30 15 1.093436137221 118.30593172 357.95750997 H 35 34 30 1.092460082634 119.82040655 179.58859565 H 36 35 34 1.092383941149 120.55136036 180.61693773 H 37 36 35 1.089080989991 119.23355256 179.85423715 C 4 1 2 1.398650871570 123.99239836 233.25489432 C 42 4 1 1.408379482325 120.02565019 12.08183090 H 16 5 1 1.103186983360 107.45218910 62.22180153 H 16 5 1 1.099538782797 106.38733769 175.80949162 C 42 4 1 1.394788695486 118.40404847 190.67739381 C 46 42 4 1.385647827581 119.95664098 179.90100613 C 47 46 42 1.392269710417 119.89983866 0.50989266 C 48 47 46 1.387720927131 119.50321622 0.88331947 H 46 42 4 1.088087875823 121.13342472 359.13907176 H 47 46 42 1.092894687173 119.16040594 180.07000841 H 48 47 46 1.092373663126 120.63638919 179.79766574 H 49 48 47 1.093018811974 119.40731786 178.80484258 H 14 7 1 1.097121271897 110.76726473 187.24786920 H 14 7 1 1.097813059416 104.28648680 70.95899540 H 13 4 1 1.099070758987 108.86115652 218.97179222 H 13 4 1 1.099838273672 107.33418044 99.31499003 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.389294562450 0.00000000 0.00000000 H 2 1 0 1.833504584706 175.74568064 0.00000000 O 1 2 3 3.940239942846 94.04702831 168.99853648 N 1 2 3 3.981946089295 91.48539400 79.17712509 N 1 2 3 4.013493879218 90.43612279 336.98418064 O 1 2 3 3.918524114138 92.47012267 252.23245005 O 1 2 3 3.126359955805 177.57736692 314.57572005 C 6 1 2 2.816441598652 113.45102679 88.16175503 C 9 6 1 2.851599503625 115.20427817 37.87627750 C 5 1 2 2.825007835489 114.17548334 270.13777651 C 5 1 2 2.812372736822 110.26426966 32.01764624 C 4 1 2 2.772596735626 109.44642739 89.21846168 C 7 1 2 2.745790573982 103.93015261 294.79650123 C 6 1 2 2.806877674394 106.96437586 207.35129112 C 5 1 2 2.805947948562 105.74735733 149.47567906 C 6 1 2 2.808207493418 110.45039163 325.97166160 H 12 5 1 2.081960416045 107.67516420 172.45342589 H 12 5 1 2.071297578092 109.34481481 291.38093291 H 12 5 1 2.072870057281 111.12577264 52.90890821 H 17 6 1 2.071759612884 109.63474958 64.75853728 H 17 6 1 2.080756857448 107.49588896 183.22260989 H 17 6 1 2.073117167369 110.81123070 302.70359326 H 9 6 1 2.081113752132 106.37450557 160.84496524 H 9 6 1 2.075531422770 106.95067615 275.46928733 H 10 9 6 2.081863347048 106.19208985 164.92570964 H 10 9 6 2.080733097136 113.01386092 50.35999554 H 11 5 1 2.079013685198 106.42018134 203.72670551 H 11 5 1 2.074481560043 106.70729333 89.23049532 C 15 6 1 2.843445972360 120.73115218 46.60706412 H 15 6 1 2.083343331320 105.84336480 169.75060847 H 15 6 1 2.079819302320 107.18494128 283.00257319 C 7 1 2 2.616928488233 118.23175896 153.13016283 C 30 15 6 2.645220870348 114.04461788 172.83548993 C 34 30 15 2.615298412851 121.91002965 178.02022159 C 35 34 30 2.643815168981 119.88121030 359.82514607 C 36 35 34 2.613977428535 120.11468435 0.39403358 H 34 30 15 2.066294844280 118.30593172 357.95750997 H 35 34 30 2.064450368419 119.82040655 179.58859565 H 36 35 34 2.064306481866 120.55136036 180.61693773 H 37 36 35 2.058064808743 119.23355256 179.85423715 C 4 1 2 2.643067104238 123.99239836 233.25489432 C 42 4 1 2.661451514229 120.02565019 12.08183090 H 16 5 1 2.084721273056 107.45218910 62.22180153 H 16 5 1 2.077827173112 106.38733769 175.80949162 C 42 4 1 2.635768649159 118.40404847 190.67739381 C 46 42 4 2.618494912192 119.95664098 179.90100613 C 47 46 42 2.631008457242 119.89983866 0.50989266 C 48 47 46 2.622412502588 119.50321622 0.88331947 H 46 42 4 2.056188094946 121.13342472 359.13907176 H 47 46 42 2.065271651974 119.16040594 180.07000841 H 48 47 46 2.064287059217 120.63638919 179.79766574 H 49 48 47 2.065506213854 119.40731786 178.80484258 H 14 7 1 2.073258739585 110.76726473 187.24786920 H 14 7 1 2.074566028538 104.28648680 70.95899540 H 13 4 1 2.076942736287 108.86115652 218.97179222 H 13 4 1 2.078393128846 107.33418044 99.31499003 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Ru : 7s7p5d2f1g contracted to 6s4p3d2f1g pattern {211111/4111/311/11/1} 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} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3O basis set group => 2 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6O basis set group => 2 Atom 7O basis set group => 2 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 17H basis set group => 6 Atom 18H basis set group => 6 Atom 19H basis set group => 6 Atom 20H basis set group => 6 Atom 21H basis set group => 6 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 29C basis set group => 5 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36C basis set group => 5 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 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 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 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Ru : 11s5p5d3f3g contracted to 8s5p5d2f3g pattern {41111111/11111/11111/21/111} 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 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3O basis set group => 2 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6O basis set group => 2 Atom 7O basis set group => 2 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 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 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 29C basis set group => 5 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36C basis set group => 5 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 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 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 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Ru ECP Def2-ECP (replacing 28 core electrons, lmax=3) Atom 0Ru ECP group => 1 ************************************************************ * 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 ... 512 # of primitive gaussian functions ... 976 # of contracted shells ... 268 # of contracted basis functions ... 598 Highest angular momentum ... 4 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 907 # of primitive gaussian functions ... 2453 # of contracted shells ... 573 # of contracted aux-basis functions ... 1731 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 2.89 Integral package used ... LIBINT One Electron integrals ECP 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 ( 0.006 sec) 29238 of 36046 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.006 sec) Storage of shell pair data ... done ( 0.004 sec) Shell pair data done in ( 0.016 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 3.573 sec ( 0.060 min) One electron matrix time ... 2.863 sec ( 0.048 min) = 80.1% Schwartz matrix evaluation time ... 0.393 sec ( 0.007 min) = 11.0% Two index repulsion integral time ... 0.092 sec ( 0.002 min) = 2.6% Cholesky decomposition of V ... 0.178 sec ( 0.003 min) = 5.0% 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 .... 1731 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 044_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 1 Number of Electrons NEL .... 214 Basis Dimension Dim .... 598 Nuclear Repulsion ENuc .... 3336.3233411268 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 .... 500 Startup grad/error SOSCFStart .... 0.000111 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.168e-04 Time for diagonalization ... 0.071 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.057 sec Total time needed ... 0.130 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 044_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 ( 0.4 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) ... 71350 ( 0.0 sec) # of grid points (after weights+screening) ... 61589 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 61589 Total number of batches ... 996 Average number of points per batch ... 61 Average number of grid points per atom ... 1081 Average number of shells per batch ... 178.25 (66.51%) Average number of basis functions per batch ... 403.72 (67.51%) Average number of large shells per batch ... 120.98 (67.87%) Average number of large basis fcns per batch ... 272.33 (67.45%) Maximum spatial batch extension ... 16.11, 12.22, 18.35 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Time for grid setup = 0.316 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) ... 26128 ( 0.0 sec) # of grid points (after weights+screening) ... 22826 ( 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 ... 22826 Total number of batches ... 386 Average number of points per batch ... 59 Average number of grid points per atom ... 400 Average number of shells per batch ... 181.35 (67.67%) Average number of basis functions per batch ... 413.88 (69.21%) Average number of large shells per batch ... 126.35 (69.67%) Average number of large basis fcns per batch ... 285.27 (68.92%) Maximum spatial batch extension ... 14.78, 11.85, 16.25 au Average spatial batch extension ... 0.19, 0.17, 0.23 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) ... 33230 ( 0.0 sec) # of grid points (after weights+screening) ... 28949 ( 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 ... 28949 Total number of batches ... 481 Average number of points per batch ... 60 Average number of grid points per atom ... 508 Average number of shells per batch ... 181.31 (67.65%) Average number of basis functions per batch ... 412.88 (69.04%) Average number of large shells per batch ... 125.38 (69.15%) Average number of large basis fcns per batch ... 283.00 (68.54%) Maximum spatial batch extension ... 7.00, 6.41, 16.09 au Average spatial batch extension ... 0.16, 0.13, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 61796 ( 0.0 sec) # of grid points (after weights+screening) ... 53504 ( 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 ... 53504 Total number of batches ... 864 Average number of points per batch ... 61 Average number of grid points per atom ... 939 Average number of shells per batch ... 179.45 (66.96%) Average number of basis functions per batch ... 406.47 (67.97%) Average number of large shells per batch ... 122.47 (68.25%) Average number of large basis fcns per batch ... 276.73 (68.08%) Maximum spatial batch extension ... 15.63, 11.64, 16.85 au Average spatial batch extension ... 0.14, 0.14, 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) Time for X-Grid setup = 1.193 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 Ru 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 ... 1691 GEPOL Volume ... 3039.1315 GEPOL Surface-area ... 1305.4941 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.4s -------------- 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 -1319.44799808 -1319.4479980805 0.000002 0.000002 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) ... 276664 ( 0.0 sec) # of grid points (after weights+screening) ... 232425 ( 0.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.8 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 232425 Total number of batches ... 3661 Average number of points per batch ... 63 Average number of grid points per atom ... 4078 Average number of shells per batch ... 165.08 (61.60%) Average number of basis functions per batch ... 368.97 (61.70%) Average number of large shells per batch ... 108.83 (65.92%) Average number of large basis fcns per batch ... 242.06 (65.60%) Maximum spatial batch extension ... 16.22, 13.39, 12.93 au Average spatial batch extension ... 0.10, 0.09, 0.09 au Final grid set up in 1.6 sec Final integration ... done ( 1.6 sec) Change in XC energy ... -0.002565232 Integrated number of electrons ... 213.999655392 Previous integrated no of electrons ... 213.977187341 Old exchange energy = -20.120256982 Eh New exchange energy = -20.120146896 Eh Exchange energy change after final integration = 0.000110086 Eh Total energy after final integration = -1319.450453227 Eh Final COS-X integration done in = 12.930 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1319.45045323 Eh -35904.07216 eV Components: Nuclear Repulsion : 3336.32334113 Eh 90785.97358 eV Electronic Energy : -4655.77379435 Eh -126690.04574 eV One Electron Energy: -8389.86110080 Eh -228299.72709 eV Two Electron Energy: 3734.08730645 Eh 101609.68134 eV CPCM Dielectric : -0.50722683 Eh -13.80234 eV Virial components: Potential Energy : -2568.67736895 Eh -69897.26472 eV Kinetic Energy : 1249.22691572 Eh 33993.19256 eV Virial Ratio : 2.05621360 DFT components: N(Alpha) : 106.999827696089 electrons N(Beta) : 106.999827696089 electrons N(Total) : 213.999655392178 electrons E(X) : -150.926442061541 Eh E(C) : -8.614028145252 Eh E(XC) : -159.540470206793 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.02723349 Charge-correction : 0.00817564 Eh 0.22247 eV Free-energy (cav+disp) : 0.00604569 Eh 0.16451 eV Corrected G(solv) : -1319.43623190 Eh -35903.68518 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.1510e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5682e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.3436e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.7032e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (044_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (044_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (044_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 : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -19.107434 -519.9397 1 1.0000 -19.103878 -519.8430 2 1.0000 -19.089004 -519.4382 3 1.0000 -19.057175 -518.5721 4 1.0000 -14.312036 -389.4503 5 1.0000 -14.310319 -389.4036 6 1.0000 -10.186342 -277.1845 7 1.0000 -10.177257 -276.9372 8 1.0000 -10.169528 -276.7269 9 1.0000 -10.167194 -276.6634 10 1.0000 -10.140557 -275.9386 11 1.0000 -10.136880 -275.8385 12 1.0000 -10.129020 -275.6246 13 1.0000 -10.122006 -275.4338 14 1.0000 -10.121074 -275.4084 15 1.0000 -10.119216 -275.3579 16 1.0000 -10.111519 -275.1484 17 1.0000 -10.111436 -275.1462 18 1.0000 -10.096901 -274.7506 19 1.0000 -10.091886 -274.6142 20 1.0000 -10.091211 -274.5958 21 1.0000 -10.090367 -274.5728 22 1.0000 -10.088424 -274.5200 23 1.0000 -10.087549 -274.4962 24 1.0000 -10.085761 -274.4475 25 1.0000 -10.085309 -274.4352 26 1.0000 -10.082710 -274.3645 27 1.0000 -3.169901 -86.2574 28 1.0000 -2.059484 -56.0414 29 1.0000 -2.014942 -54.8294 30 1.0000 -2.011097 -54.7247 31 1.0000 -1.148819 -31.2610 32 1.0000 -1.130695 -30.7678 33 1.0000 -1.054287 -28.6886 34 1.0000 -1.007045 -27.4031 35 1.0000 -0.998051 -27.1583 36 1.0000 -0.996884 -27.1266 37 1.0000 -0.886371 -24.1194 38 1.0000 -0.876858 -23.8605 39 1.0000 -0.829288 -22.5661 40 1.0000 -0.815613 -22.1940 41 1.0000 -0.800293 -21.7771 42 1.0000 -0.789124 -21.4732 43 1.0000 -0.770799 -20.9745 44 1.0000 -0.752582 -20.4788 45 1.0000 -0.738895 -20.1064 46 1.0000 -0.729433 -19.8489 47 1.0000 -0.726075 -19.7575 48 1.0000 -0.700942 -19.0736 49 1.0000 -0.678163 -18.4537 50 1.0000 -0.656948 -17.8765 51 1.0000 -0.649336 -17.6693 52 1.0000 -0.645423 -17.5629 53 1.0000 -0.628757 -17.1093 54 1.0000 -0.625665 -17.0252 55 1.0000 -0.618647 -16.8343 56 1.0000 -0.609148 -16.5758 57 1.0000 -0.588368 -16.0103 58 1.0000 -0.578663 -15.7462 59 1.0000 -0.567294 -15.4369 60 1.0000 -0.555966 -15.1286 61 1.0000 -0.549692 -14.9579 62 1.0000 -0.548292 -14.9198 63 1.0000 -0.542456 -14.7610 64 1.0000 -0.533912 -14.5285 65 1.0000 -0.533224 -14.5098 66 1.0000 -0.519837 -14.1455 67 1.0000 -0.517209 -14.0740 68 1.0000 -0.508713 -13.8428 69 1.0000 -0.502064 -13.6619 70 1.0000 -0.489402 -13.3173 71 1.0000 -0.488504 -13.2929 72 1.0000 -0.482191 -13.1211 73 1.0000 -0.478749 -13.0274 74 1.0000 -0.473913 -12.8958 75 1.0000 -0.469677 -12.7806 76 1.0000 -0.462709 -12.5910 77 1.0000 -0.457059 -12.4372 78 1.0000 -0.453343 -12.3361 79 1.0000 -0.446715 -12.1557 80 1.0000 -0.439909 -11.9705 81 1.0000 -0.437661 -11.9094 82 1.0000 -0.430939 -11.7264 83 1.0000 -0.428896 -11.6709 84 1.0000 -0.424292 -11.5456 85 1.0000 -0.420290 -11.4367 86 1.0000 -0.417027 -11.3479 87 1.0000 -0.411449 -11.1961 88 1.0000 -0.405964 -11.0469 89 1.0000 -0.400961 -10.9107 90 1.0000 -0.397785 -10.8243 91 1.0000 -0.393496 -10.7076 92 1.0000 -0.390964 -10.6387 93 1.0000 -0.389065 -10.5870 94 1.0000 -0.386913 -10.5284 95 1.0000 -0.381628 -10.3846 96 1.0000 -0.376826 -10.2540 97 1.0000 -0.374830 -10.1996 98 1.0000 -0.373554 -10.1649 99 1.0000 -0.370928 -10.0935 100 1.0000 -0.366680 -9.9779 101 1.0000 -0.359884 -9.7929 102 1.0000 -0.344698 -9.3797 103 1.0000 -0.289414 -7.8753 104 1.0000 -0.286992 -7.8094 105 1.0000 -0.282716 -7.6931 106 1.0000 -0.280291 -7.6271 107 0.0000 -0.236001 -6.4219 108 0.0000 -0.234695 -6.3864 109 0.0000 -0.170587 -4.6419 110 0.0000 -0.098494 -2.6802 111 0.0000 -0.071249 -1.9388 112 0.0000 -0.068848 -1.8734 113 0.0000 -0.061008 -1.6601 114 0.0000 -0.060585 -1.6486 115 0.0000 -0.014787 -0.4024 116 0.0000 0.002193 0.0597 117 0.0000 0.011712 0.3187 118 0.0000 0.014739 0.4011 119 0.0000 0.022512 0.6126 120 0.0000 0.027230 0.7410 121 0.0000 0.034392 0.9359 122 0.0000 0.037123 1.0102 123 0.0000 0.041011 1.1160 124 0.0000 0.045514 1.2385 125 0.0000 0.054714 1.4889 126 0.0000 0.060056 1.6342 127 0.0000 0.062267 1.6944 128 0.0000 0.066499 1.8095 129 0.0000 0.070568 1.9202 130 0.0000 0.074553 2.0287 131 0.0000 0.078004 2.1226 132 0.0000 0.084273 2.2932 133 0.0000 0.087326 2.3763 134 0.0000 0.090183 2.4540 135 0.0000 0.091921 2.5013 136 0.0000 0.093133 2.5343 137 0.0000 0.094674 2.5762 138 0.0000 0.098204 2.6723 139 0.0000 0.104097 2.8326 140 0.0000 0.109911 2.9908 141 0.0000 0.113777 3.0960 142 0.0000 0.114355 3.1117 143 0.0000 0.116691 3.1753 144 0.0000 0.118808 3.2329 145 0.0000 0.121519 3.3067 146 0.0000 0.132479 3.6049 147 0.0000 0.136948 3.7265 148 0.0000 0.138811 3.7772 149 0.0000 0.143571 3.9068 150 0.0000 0.147986 4.0269 151 0.0000 0.151189 4.1141 152 0.0000 0.158160 4.3038 153 0.0000 0.164983 4.4894 154 0.0000 0.165356 4.4996 155 0.0000 0.167379 4.5546 156 0.0000 0.176887 4.8133 157 0.0000 0.186059 5.0629 158 0.0000 0.188927 5.1410 159 0.0000 0.198936 5.4133 160 0.0000 0.204937 5.5766 161 0.0000 0.206279 5.6131 162 0.0000 0.213423 5.8075 163 0.0000 0.221725 6.0334 164 0.0000 0.232007 6.3132 165 0.0000 0.236565 6.4373 166 0.0000 0.246579 6.7097 167 0.0000 0.249086 6.7780 168 0.0000 0.255898 6.9634 169 0.0000 0.261981 7.1289 170 0.0000 0.264209 7.1895 171 0.0000 0.267019 7.2659 172 0.0000 0.273547 7.4436 173 0.0000 0.275675 7.5015 174 0.0000 0.282806 7.6956 175 0.0000 0.292909 7.9705 176 0.0000 0.303791 8.2666 177 0.0000 0.310472 8.4484 178 0.0000 0.328820 8.9477 179 0.0000 0.334747 9.1089 180 0.0000 0.341024 9.2797 181 0.0000 0.350216 9.5299 182 0.0000 0.356504 9.7010 183 0.0000 0.360244 9.8027 184 0.0000 0.363808 9.8997 185 0.0000 0.367364 9.9965 186 0.0000 0.371770 10.1164 187 0.0000 0.377905 10.2833 188 0.0000 0.386832 10.5262 189 0.0000 0.387745 10.5511 190 0.0000 0.390621 10.6293 191 0.0000 0.399267 10.8646 192 0.0000 0.404240 10.9999 193 0.0000 0.408278 11.1098 194 0.0000 0.411384 11.1943 195 0.0000 0.415592 11.3088 196 0.0000 0.423364 11.5203 197 0.0000 0.429661 11.6917 198 0.0000 0.432907 11.7800 199 0.0000 0.437722 11.9110 200 0.0000 0.440711 11.9924 201 0.0000 0.442751 12.0479 202 0.0000 0.448648 12.2083 203 0.0000 0.455576 12.3968 204 0.0000 0.458575 12.4784 205 0.0000 0.459552 12.5050 206 0.0000 0.465342 12.6626 207 0.0000 0.467865 12.7313 208 0.0000 0.472939 12.8693 209 0.0000 0.480661 13.0795 210 0.0000 0.487837 13.2747 211 0.0000 0.494472 13.4553 212 0.0000 0.496769 13.5178 213 0.0000 0.503007 13.6875 214 0.0000 0.509815 13.8728 215 0.0000 0.511970 13.9314 216 0.0000 0.518949 14.1213 217 0.0000 0.526201 14.3187 218 0.0000 0.530409 14.4332 219 0.0000 0.530976 14.4486 220 0.0000 0.532753 14.4970 221 0.0000 0.536790 14.6068 222 0.0000 0.542315 14.7571 223 0.0000 0.552393 15.0314 224 0.0000 0.552763 15.0414 225 0.0000 0.560622 15.2553 226 0.0000 0.565906 15.3991 227 0.0000 0.568935 15.4815 228 0.0000 0.579985 15.7822 229 0.0000 0.587149 15.9771 230 0.0000 0.592154 16.1133 231 0.0000 0.596918 16.2430 232 0.0000 0.598566 16.2878 233 0.0000 0.602682 16.3998 234 0.0000 0.603698 16.4275 235 0.0000 0.611290 16.6341 236 0.0000 0.614191 16.7130 237 0.0000 0.616428 16.7739 238 0.0000 0.620330 16.8800 239 0.0000 0.621615 16.9150 240 0.0000 0.626801 17.0561 241 0.0000 0.630070 17.1451 242 0.0000 0.635751 17.2997 243 0.0000 0.639240 17.3946 244 0.0000 0.639828 17.4106 245 0.0000 0.642316 17.4783 246 0.0000 0.646191 17.5838 247 0.0000 0.649946 17.6859 248 0.0000 0.652622 17.7588 249 0.0000 0.654785 17.8176 250 0.0000 0.660449 17.9717 251 0.0000 0.663773 18.0622 252 0.0000 0.667995 18.1771 253 0.0000 0.675096 18.3703 254 0.0000 0.675277 18.3752 255 0.0000 0.679344 18.4859 256 0.0000 0.681623 18.5479 257 0.0000 0.689247 18.7554 258 0.0000 0.691215 18.8089 259 0.0000 0.695501 18.9255 260 0.0000 0.701908 19.0999 261 0.0000 0.705115 19.1872 262 0.0000 0.708354 19.2753 263 0.0000 0.711239 19.3538 264 0.0000 0.713847 19.4248 265 0.0000 0.717278 19.5181 266 0.0000 0.726089 19.7579 267 0.0000 0.727138 19.7864 268 0.0000 0.731198 19.8969 269 0.0000 0.736028 20.0283 270 0.0000 0.739735 20.1292 271 0.0000 0.743501 20.2317 272 0.0000 0.747240 20.3334 273 0.0000 0.754674 20.5357 274 0.0000 0.759901 20.6780 275 0.0000 0.764819 20.8118 276 0.0000 0.775860 21.1122 277 0.0000 0.780994 21.2519 278 0.0000 0.788980 21.4692 279 0.0000 0.791722 21.5439 280 0.0000 0.801448 21.8085 281 0.0000 0.805238 21.9117 282 0.0000 0.813421 22.1343 283 0.0000 0.818900 22.2834 284 0.0000 0.827781 22.5251 285 0.0000 0.838621 22.8200 286 0.0000 0.850288 23.1375 287 0.0000 0.858755 23.3679 288 0.0000 0.868631 23.6367 289 0.0000 0.881401 23.9841 290 0.0000 0.888605 24.1802 291 0.0000 0.896238 24.3879 292 0.0000 0.906891 24.6778 293 0.0000 0.914520 24.8854 294 0.0000 0.923161 25.1205 295 0.0000 0.924088 25.1457 296 0.0000 0.936004 25.4700 297 0.0000 0.948835 25.8191 298 0.0000 0.961897 26.1745 299 0.0000 0.968889 26.3648 300 0.0000 0.992909 27.0184 301 0.0000 0.994338 27.0573 302 0.0000 1.000792 27.2329 303 0.0000 1.030423 28.0392 304 0.0000 1.047977 28.5169 305 0.0000 1.055223 28.7141 306 0.0000 1.062452 28.9108 307 0.0000 1.072347 29.1800 308 0.0000 1.077092 29.3092 309 0.0000 1.088842 29.6289 310 0.0000 1.097131 29.8545 311 0.0000 1.103801 30.0360 312 0.0000 1.107498 30.1366 313 0.0000 1.119407 30.4606 314 0.0000 1.132762 30.8240 315 0.0000 1.144168 31.1344 316 0.0000 1.150882 31.3171 317 0.0000 1.175282 31.9810 318 0.0000 1.178042 32.0562 319 0.0000 1.190876 32.4054 320 0.0000 1.204125 32.7659 321 0.0000 1.222478 33.2653 322 0.0000 1.232133 33.5280 323 0.0000 1.234859 33.6022 324 0.0000 1.246766 33.9262 325 0.0000 1.268744 34.5243 326 0.0000 1.270283 34.5662 327 0.0000 1.275782 34.7158 328 0.0000 1.283768 34.9331 329 0.0000 1.296293 35.2739 330 0.0000 1.310275 35.6544 331 0.0000 1.333732 36.2927 332 0.0000 1.343304 36.5532 333 0.0000 1.358564 36.9684 334 0.0000 1.362753 37.0824 335 0.0000 1.367217 37.2039 336 0.0000 1.377242 37.4767 337 0.0000 1.390975 37.8504 338 0.0000 1.396188 37.9922 339 0.0000 1.409813 38.3630 340 0.0000 1.410993 38.3951 341 0.0000 1.419735 38.6329 342 0.0000 1.424800 38.7708 343 0.0000 1.434331 39.0301 344 0.0000 1.451620 39.5006 345 0.0000 1.460489 39.7419 346 0.0000 1.463002 39.8103 347 0.0000 1.486636 40.4534 348 0.0000 1.494213 40.6596 349 0.0000 1.503676 40.9171 350 0.0000 1.508429 41.0464 351 0.0000 1.516565 41.2678 352 0.0000 1.545819 42.0639 353 0.0000 1.558917 42.4203 354 0.0000 1.562338 42.5134 355 0.0000 1.566566 42.6284 356 0.0000 1.584058 43.1044 357 0.0000 1.597650 43.4743 358 0.0000 1.603364 43.6297 359 0.0000 1.617993 44.0278 360 0.0000 1.633161 44.4406 361 0.0000 1.636182 44.5228 362 0.0000 1.641900 44.6784 363 0.0000 1.655851 45.0580 364 0.0000 1.660348 45.1804 365 0.0000 1.680051 45.7165 366 0.0000 1.683811 45.8188 367 0.0000 1.686054 45.8799 368 0.0000 1.702489 46.3271 369 0.0000 1.711399 46.5695 370 0.0000 1.713885 46.6372 371 0.0000 1.731788 47.1243 372 0.0000 1.742657 47.4201 373 0.0000 1.747433 47.5501 374 0.0000 1.754207 47.7344 375 0.0000 1.758623 47.8546 376 0.0000 1.763133 47.9773 377 0.0000 1.773761 48.2665 378 0.0000 1.776001 48.3275 379 0.0000 1.781088 48.4659 380 0.0000 1.785908 48.5970 381 0.0000 1.797945 48.9246 382 0.0000 1.803845 49.0851 383 0.0000 1.815543 49.4034 384 0.0000 1.827990 49.7421 385 0.0000 1.836169 49.9647 386 0.0000 1.837489 50.0006 387 0.0000 1.851074 50.3703 388 0.0000 1.864742 50.7422 389 0.0000 1.874339 51.0034 390 0.0000 1.885444 51.3055 391 0.0000 1.897390 51.6306 392 0.0000 1.905381 51.8481 393 0.0000 1.914677 52.1010 394 0.0000 1.924827 52.3772 395 0.0000 1.930259 52.5250 396 0.0000 1.947808 53.0026 397 0.0000 1.954516 53.1851 398 0.0000 1.967700 53.5438 399 0.0000 1.972455 53.6732 400 0.0000 1.976503 53.7834 401 0.0000 1.989084 54.1257 402 0.0000 1.993897 54.2567 403 0.0000 1.998219 54.3743 404 0.0000 2.012997 54.7764 405 0.0000 2.020627 54.9841 406 0.0000 2.024332 55.0849 407 0.0000 2.031644 55.2838 408 0.0000 2.040765 55.5321 409 0.0000 2.045667 55.6654 410 0.0000 2.052074 55.8398 411 0.0000 2.057206 55.9794 412 0.0000 2.069763 56.3211 413 0.0000 2.083759 56.7020 414 0.0000 2.089564 56.8599 415 0.0000 2.098533 57.1040 416 0.0000 2.104682 57.2713 417 0.0000 2.108577 57.3773 418 0.0000 2.121168 57.7199 419 0.0000 2.126248 57.8582 420 0.0000 2.128538 57.9205 421 0.0000 2.136508 58.1373 422 0.0000 2.145594 58.3846 423 0.0000 2.151354 58.5413 424 0.0000 2.161197 58.8092 425 0.0000 2.170519 59.0628 426 0.0000 2.174818 59.1798 427 0.0000 2.187122 59.5146 428 0.0000 2.200110 59.8680 429 0.0000 2.209082 60.1122 430 0.0000 2.210376 60.1474 431 0.0000 2.220523 60.4235 432 0.0000 2.221876 60.4603 433 0.0000 2.232117 60.7390 434 0.0000 2.241456 60.9931 435 0.0000 2.255935 61.3871 436 0.0000 2.259681 61.4890 437 0.0000 2.271408 61.8081 438 0.0000 2.282684 62.1150 439 0.0000 2.299602 62.5754 440 0.0000 2.302989 62.6675 441 0.0000 2.315486 63.0076 442 0.0000 2.322083 63.1871 443 0.0000 2.333799 63.5059 444 0.0000 2.340471 63.6875 445 0.0000 2.355374 64.0930 446 0.0000 2.374594 64.6160 447 0.0000 2.393854 65.1401 448 0.0000 2.402447 65.3739 449 0.0000 2.408963 65.5512 450 0.0000 2.414661 65.7063 451 0.0000 2.426565 66.0302 452 0.0000 2.436985 66.3137 453 0.0000 2.449223 66.6467 454 0.0000 2.458790 66.9071 455 0.0000 2.485136 67.6240 456 0.0000 2.489789 67.7506 457 0.0000 2.519049 68.5468 458 0.0000 2.525109 68.7117 459 0.0000 2.548594 69.3508 460 0.0000 2.559066 69.6357 461 0.0000 2.568315 69.8874 462 0.0000 2.581175 70.2373 463 0.0000 2.602428 70.8157 464 0.0000 2.615561 71.1730 465 0.0000 2.625834 71.4526 466 0.0000 2.642907 71.9172 467 0.0000 2.658614 72.3446 468 0.0000 2.666149 72.5496 469 0.0000 2.671611 72.6982 470 0.0000 2.680745 72.9468 471 0.0000 2.691563 73.2411 472 0.0000 2.695524 73.3489 473 0.0000 2.703929 73.5776 474 0.0000 2.713282 73.8321 475 0.0000 2.722147 74.0734 476 0.0000 2.741472 74.5993 477 0.0000 2.755179 74.9722 478 0.0000 2.782220 75.7080 479 0.0000 2.798629 76.1546 480 0.0000 2.816790 76.6488 481 0.0000 2.824453 76.8573 482 0.0000 2.830443 77.0203 483 0.0000 2.879449 78.3538 484 0.0000 2.919990 79.4570 485 0.0000 2.940448 80.0137 486 0.0000 2.967973 80.7627 487 0.0000 2.999070 81.6088 488 0.0000 3.024906 82.3119 489 0.0000 3.080924 83.8362 490 0.0000 3.114864 84.7598 491 0.0000 3.129694 85.1633 492 0.0000 3.223901 87.7268 493 0.0000 3.244127 88.2772 494 0.0000 3.272993 89.0627 495 0.0000 3.330665 90.6320 496 0.0000 3.342810 90.9625 497 0.0000 3.393942 92.3539 498 0.0000 3.422690 93.1361 499 0.0000 3.450384 93.8897 500 0.0000 3.480723 94.7153 501 0.0000 3.487012 94.8864 502 0.0000 3.497579 95.1740 503 0.0000 3.514372 95.6309 504 0.0000 3.543099 96.4126 505 0.0000 3.545087 96.4667 506 0.0000 3.562417 96.9383 507 0.0000 3.599150 97.9379 508 0.0000 3.619658 98.4959 509 0.0000 3.715074 101.0923 510 0.0000 3.730442 101.5105 511 0.0000 3.745783 101.9279 512 0.0000 3.754459 102.1640 513 0.0000 3.857017 104.9548 514 0.0000 3.927231 106.8654 515 0.0000 3.972110 108.0866 516 0.0000 4.090324 111.3034 517 0.0000 4.098965 111.5385 518 0.0000 4.114404 111.9586 519 0.0000 4.128617 112.3454 520 0.0000 4.133201 112.4701 521 0.0000 4.149163 112.9045 522 0.0000 4.172166 113.5304 523 0.0000 4.176001 113.6348 524 0.0000 4.200057 114.2894 525 0.0000 4.201767 114.3359 526 0.0000 4.220961 114.8582 527 0.0000 4.243093 115.4604 528 0.0000 4.505602 122.6037 529 0.0000 4.611779 125.4929 530 0.0000 4.647043 126.4525 531 0.0000 4.695694 127.7763 532 0.0000 4.734167 128.8232 533 0.0000 4.751238 129.2878 534 0.0000 4.788399 130.2990 535 0.0000 4.796932 130.5312 536 0.0000 4.924761 134.0096 537 0.0000 4.970094 135.2431 538 0.0000 4.972515 135.3090 539 0.0000 4.981149 135.5440 540 0.0000 4.982830 135.5897 541 0.0000 4.988641 135.7478 542 0.0000 4.991328 135.8209 543 0.0000 5.000279 136.0645 544 0.0000 5.005686 136.2116 545 0.0000 5.023625 136.6998 546 0.0000 5.041344 137.1820 547 0.0000 5.054535 137.5409 548 0.0000 5.058589 137.6512 549 0.0000 5.075230 138.1040 550 0.0000 5.088931 138.4768 551 0.0000 5.111570 139.0929 552 0.0000 5.123651 139.4216 553 0.0000 5.145818 140.0248 554 0.0000 5.165012 140.5471 555 0.0000 5.173789 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112.4701 521 0.0000 4.149163 112.9045 522 0.0000 4.172166 113.5304 523 0.0000 4.176001 113.6348 524 0.0000 4.200057 114.2894 525 0.0000 4.201767 114.3359 526 0.0000 4.220961 114.8582 527 0.0000 4.243093 115.4604 528 0.0000 4.505602 122.6037 529 0.0000 4.611779 125.4929 530 0.0000 4.647043 126.4525 531 0.0000 4.695694 127.7763 532 0.0000 4.734167 128.8232 533 0.0000 4.751238 129.2878 534 0.0000 4.788399 130.2990 535 0.0000 4.796932 130.5312 536 0.0000 4.924761 134.0096 537 0.0000 4.970094 135.2431 538 0.0000 4.972515 135.3090 539 0.0000 4.981149 135.5440 540 0.0000 4.982830 135.5897 541 0.0000 4.988641 135.7478 542 0.0000 4.991328 135.8209 543 0.0000 5.000279 136.0645 544 0.0000 5.005686 136.2116 545 0.0000 5.023625 136.6998 546 0.0000 5.041344 137.1820 547 0.0000 5.054535 137.5409 548 0.0000 5.058589 137.6512 549 0.0000 5.075230 138.1040 550 0.0000 5.088931 138.4768 551 0.0000 5.111570 139.0929 552 0.0000 5.123651 139.4216 553 0.0000 5.145818 140.0248 554 0.0000 5.165012 140.5471 555 0.0000 5.173789 140.7859 556 0.0000 5.182437 141.0213 557 0.0000 5.196405 141.4014 558 0.0000 5.208708 141.7361 559 0.0000 5.244239 142.7030 560 0.0000 5.307513 144.4248 561 0.0000 5.335826 145.1952 562 0.0000 5.458574 148.5353 563 0.0000 5.466790 148.7589 564 0.0000 5.576581 151.7465 565 0.0000 5.584350 151.9579 566 0.0000 5.624924 153.0620 567 0.0000 5.632943 153.2802 568 0.0000 6.136111 166.9721 569 0.0000 6.162357 167.6863 570 0.0000 6.187027 168.3576 571 0.0000 6.199390 168.6940 572 0.0000 6.269484 170.6013 573 0.0000 6.314963 171.8389 574 0.0000 6.335137 172.3878 575 0.0000 6.373972 173.4446 576 0.0000 6.405986 174.3158 577 0.0000 6.459895 175.7827 578 0.0000 6.488145 176.5514 579 0.0000 6.517987 177.3635 580 0.0000 6.539274 177.9427 581 0.0000 6.619144 180.1161 582 0.0000 6.641950 180.7366 583 0.0000 6.667359 181.4281 584 0.0000 6.699091 182.2915 585 0.0000 6.750496 183.6903 586 0.0000 6.786235 184.6629 587 0.0000 6.816296 185.4808 588 0.0000 7.185190 195.5189 589 0.0000 7.367280 200.4739 590 0.0000 28.858412 785.2773 591 0.0000 31.974871 870.0805 592 0.0000 32.070710 872.6884 593 0.0000 43.572455 1185.6668 594 0.0000 43.627416 1187.1623 595 0.0000 43.751460 1190.5378 596 0.0000 43.955516 1196.0904 597 0.0000 94.960736 2584.0130 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Ru: 0.345230 0.000000 1 O : -0.387512 0.000000 2 H : 0.427566 0.000000 3 O : -0.399060 0.000000 4 N : -0.771121 0.000000 5 N : -0.722730 0.000000 6 O : -0.387985 0.000000 7 O : -0.154322 0.000000 8 C : 0.061712 0.000000 9 C : -0.185819 0.000000 10 C : 0.079158 0.000000 11 C : -0.075998 0.000000 12 C : 0.021187 0.000000 13 C : 0.052694 0.000000 14 C : 0.104759 0.000000 15 C : 0.155054 0.000000 16 C : -0.090462 0.000000 17 H : 0.185324 0.000000 18 H : 0.215627 0.000000 19 H : 0.225304 0.000000 20 H : 0.217242 0.000000 21 H : 0.189763 0.000000 22 H : 0.244685 0.000000 23 H : 0.174118 0.000000 24 H : 0.192598 0.000000 25 H : 0.180426 0.000000 26 H : 0.188690 0.000000 27 H : 0.172600 0.000000 28 H : 0.180901 0.000000 29 C : -0.005596 0.000000 30 H : 0.197857 0.000000 31 H : 0.206850 0.000000 32 C : 0.295856 0.000000 33 C : -0.147080 0.000000 34 C : -0.016760 0.000000 35 C : -0.043684 0.000000 36 C : -0.160159 0.000000 37 H : 0.130221 0.000000 38 H : 0.132638 0.000000 39 H : 0.133561 0.000000 40 H : 0.131711 0.000000 41 C : 0.274277 0.000000 42 C : -0.046638 0.000000 43 H : 0.222792 0.000000 44 H : 0.180090 0.000000 45 C : -0.150656 0.000000 46 C : -0.050897 0.000000 47 C : -0.024595 0.000000 48 C : -0.149300 0.000000 49 H : 0.130888 0.000000 50 H : 0.129416 0.000000 51 H : 0.128051 0.000000 52 H : 0.124413 0.000000 53 H : 0.241235 0.000000 54 H : 0.239485 0.000000 55 H : 0.233358 0.000000 56 H : 0.223036 0.000000 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Rus : 2.595666 s : 2.595666 pz : 2.203091 p : 6.789131 px : 2.280501 py : 2.305539 dz2 : 0.928243 d : 6.113625 dxz : 1.064593 dyz : 1.189230 dx2y2 : 1.037461 dxy : 1.894097 f0 : 0.037349 f : 0.150928 f+1 : 0.037682 f-1 : 0.037551 f+2 : 0.007602 f-2 : 0.003541 f+3 : 0.014345 f-3 : 0.012859 g0 : 0.001726 g : 0.005419 g+1 : 0.001258 g-1 : 0.001228 g+2 : 0.000253 g-2 : 0.000219 g+3 : 0.000093 g-3 : 0.000068 g+4 : 0.000318 g-4 : 0.000256 1 O s : 3.780393 s : 3.780393 pz : 1.335171 p : 4.588509 px : 1.608323 py : 1.645014 dz2 : 0.007494 d : 0.016397 dxz : 0.003852 dyz : 0.003729 dx2y2 : 0.000650 dxy : 0.000672 f0 : 0.000967 f : 0.002213 f+1 : 0.000590 f-1 : 0.000494 f+2 : 0.000067 f-2 : 0.000083 f+3 : 0.000007 f-3 : 0.000004 2 H s : 0.525837 s : 0.525837 pz : 0.022032 p : 0.046597 px : 0.012312 py : 0.012254 3 O s : 3.731888 s : 3.731888 pz : 1.713451 p : 4.623500 px : 1.509598 py : 1.400450 dz2 : 0.006228 d : 0.041808 dxz : 0.006914 dyz : 0.007343 dx2y2 : 0.011048 dxy : 0.010275 f0 : 0.000292 f : 0.001864 f+1 : 0.000248 f-1 : 0.000280 f+2 : 0.000265 f-2 : 0.000260 f+3 : 0.000285 f-3 : 0.000234 4 N s : 3.548968 s : 3.548968 pz : 1.347433 p : 4.114863 px : 1.346283 py : 1.421147 dz2 : 0.023215 d : 0.103965 dxz : 0.022811 dyz : 0.018921 dx2y2 : 0.017790 dxy : 0.021227 f0 : 0.000687 f : 0.003325 f+1 : 0.000441 f-1 : 0.000248 f+2 : 0.000460 f-2 : 0.000574 f+3 : 0.000510 f-3 : 0.000405 5 N s : 3.522134 s : 3.522134 pz : 1.356564 p : 4.093832 px : 1.411533 py : 1.325734 dz2 : 0.023449 d : 0.103470 dxz : 0.017702 dyz : 0.023102 dx2y2 : 0.018042 dxy : 0.021175 f0 : 0.000768 f : 0.003294 f+1 : 0.000289 f-1 : 0.000317 f+2 : 0.000571 f-2 : 0.000448 f+3 : 0.000330 f-3 : 0.000572 6 O s : 3.728543 s : 3.728543 pz : 1.460254 p : 4.613941 px : 1.605099 py : 1.548588 dz2 : 0.011627 d : 0.043478 dxz : 0.007877 dyz : 0.007517 dx2y2 : 0.008041 dxy : 0.008416 f0 : 0.000311 f : 0.002023 f+1 : 0.000436 f-1 : 0.000243 f+2 : 0.000401 f-2 : 0.000338 f+3 : 0.000179 f-3 : 0.000115 7 O s : 3.924135 s : 3.924135 pz : 1.436933 p : 4.194786 px : 1.367423 py : 1.390430 dz2 : 0.009387 d : 0.033381 dxz : 0.009988 dyz : 0.010552 dx2y2 : 0.001700 dxy : 0.001754 f0 : 0.000694 f : 0.002020 f+1 : 0.000524 f-1 : 0.000558 f+2 : 0.000091 f-2 : 0.000123 f+3 : 0.000019 f-3 : 0.000010 8 C s : 2.978400 s : 2.978400 pz : 1.065142 p : 2.911442 px : 1.031578 py : 0.814721 dz2 : 0.009497 d : 0.048447 dxz : 0.006732 dyz : 0.009126 dx2y2 : 0.012607 dxy : 0.010485 9 C s : 3.020931 s : 3.020931 pz : 1.064601 p : 3.127742 px : 1.022930 py : 1.040211 dz2 : 0.007928 d : 0.037147 dxz : 0.007667 dyz : 0.007163 dx2y2 : 0.003571 dxy : 0.010817 10 C s : 2.955890 s : 2.955890 pz : 1.063779 p : 2.916915 px : 0.859219 py : 0.993917 dz2 : 0.008612 d : 0.048037 dxz : 0.009805 dyz : 0.007284 dx2y2 : 0.008916 dxy : 0.013420 11 C s : 3.071026 s : 3.071026 pz : 0.877473 p : 2.964550 px : 1.040273 py : 1.046804 dz2 : 0.009247 d : 0.040422 dxz : 0.011957 dyz : 0.005952 dx2y2 : 0.005843 dxy : 0.007423 12 C s : 3.036887 s : 3.036887 pz : 1.123421 p : 2.889195 px : 1.101009 py : 0.664765 dz2 : 0.009265 d : 0.052731 dxz : 0.009766 dyz : 0.010513 dx2y2 : 0.014550 dxy : 0.008638 13 C s : 3.027631 s : 3.027631 pz : 1.012820 p : 2.866101 px : 0.752271 py : 1.101010 dz2 : 0.011904 d : 0.053574 dxz : 0.014609 dyz : 0.005354 dx2y2 : 0.013930 dxy : 0.007777 14 C s : 2.843530 s : 2.843530 pz : 0.934445 p : 3.003097 px : 1.096526 py : 0.972127 dz2 : 0.010524 d : 0.048614 dxz : 0.004984 dyz : 0.015295 dx2y2 : 0.010924 dxy : 0.006887 15 C s : 2.865695 s : 2.865695 pz : 0.958640 p : 2.930547 px : 0.898557 py : 1.073350 dz2 : 0.009073 d : 0.048705 dxz : 0.015793 dyz : 0.005374 dx2y2 : 0.010898 dxy : 0.007567 16 C s : 3.088112 s : 3.088112 pz : 0.904911 p : 2.961934 px : 1.014031 py : 1.042992 dz2 : 0.009146 d : 0.040416 dxz : 0.007094 dyz : 0.010039 dx2y2 : 0.009205 dxy : 0.004932 17 H s : 0.814676 s : 0.814676 18 H s : 0.784373 s : 0.784373 19 H s : 0.774696 s : 0.774696 20 H s : 0.782758 s : 0.782758 21 H s : 0.810237 s : 0.810237 22 H s : 0.755315 s : 0.755315 23 H s : 0.825882 s : 0.825882 24 H s : 0.807402 s : 0.807402 25 H s : 0.819574 s : 0.819574 26 H s : 0.811310 s : 0.811310 27 H s : 0.827400 s : 0.827400 28 H s : 0.819099 s : 0.819099 29 C s : 3.041349 s : 3.041349 pz : 0.960664 p : 2.923746 px : 1.006306 py : 0.956775 dz2 : 0.008076 d : 0.040501 dxz : 0.007117 dyz : 0.008546 dx2y2 : 0.009170 dxy : 0.007594 30 H s : 0.802143 s : 0.802143 31 H s : 0.793150 s : 0.793150 32 C s : 2.975222 s : 2.975222 pz : 0.821258 p : 2.664313 px : 0.988165 py : 0.854889 dz2 : 0.015326 d : 0.064609 dxz : 0.011109 dyz : 0.015935 dx2y2 : 0.010814 dxy : 0.011425 33 C s : 3.325535 s : 3.325535 pz : 0.953617 p : 2.786225 px : 0.909022 py : 0.923585 dz2 : 0.006446 d : 0.035320 dxz : 0.006835 dyz : 0.008534 dx2y2 : 0.006087 dxy : 0.007419 34 C s : 3.214506 s : 3.214506 pz : 0.895925 p : 2.766171 px : 0.932021 py : 0.938225 dz2 : 0.006436 d : 0.036082 dxz : 0.006218 dyz : 0.008765 dx2y2 : 0.007360 dxy : 0.007303 35 C s : 3.215423 s : 3.215423 pz : 0.951686 p : 2.791886 px : 0.926904 py : 0.913297 dz2 : 0.008537 d : 0.036374 dxz : 0.006832 dyz : 0.007272 dx2y2 : 0.006286 dxy : 0.007447 36 C s : 3.305524 s : 3.305524 pz : 0.951964 p : 2.820434 px : 0.894893 py : 0.973577 dz2 : 0.006002 d : 0.034201 dxz : 0.007882 dyz : 0.007068 dx2y2 : 0.006856 dxy : 0.006391 37 H s : 0.869779 s : 0.869779 38 H s : 0.867362 s : 0.867362 39 H s : 0.866439 s : 0.866439 40 H s : 0.868289 s : 0.868289 41 C s : 2.990807 s : 2.990807 pz : 0.944842 p : 2.671907 px : 0.748378 py : 0.978687 dz2 : 0.009430 d : 0.063008 dxz : 0.014071 dyz : 0.008131 dx2y2 : 0.013756 dxy : 0.017620 42 C s : 3.031319 s : 3.031319 pz : 0.989956 p : 2.975356 px : 0.932793 py : 1.052608 dz2 : 0.006281 d : 0.039963 dxz : 0.006586 dyz : 0.005939 dx2y2 : 0.011458 dxy : 0.009699 43 H s : 0.777208 s : 0.777208 44 H s : 0.819910 s : 0.819910 45 C s : 3.317162 s : 3.317162 pz : 0.949541 p : 2.799205 px : 0.980384 py : 0.869279 dz2 : 0.004004 d : 0.034289 dxz : 0.006703 dyz : 0.005882 dx2y2 : 0.010086 dxy : 0.007613 46 C s : 3.213092 s : 3.213092 pz : 0.948218 p : 2.801349 px : 0.910306 py : 0.942825 dz2 : 0.006243 d : 0.036455 dxz : 0.005322 dyz : 0.005326 dx2y2 : 0.009659 dxy : 0.009906 47 C s : 3.213152 s : 3.213152 pz : 0.921845 p : 2.775418 px : 0.920213 py : 0.933360 dz2 : 0.003922 d : 0.036026 dxz : 0.007543 dyz : 0.005340 dx2y2 : 0.008776 dxy : 0.010445 48 C s : 3.314000 s : 3.314000 pz : 0.942898 p : 2.799616 px : 0.947615 py : 0.909102 dz2 : 0.003789 d : 0.035685 dxz : 0.007622 dyz : 0.005258 dx2y2 : 0.009685 dxy : 0.009331 49 H s : 0.869112 s : 0.869112 50 H s : 0.870584 s : 0.870584 51 H s : 0.871949 s : 0.871949 52 H s : 0.875587 s : 0.875587 53 H s : 0.758765 s : 0.758765 54 H s : 0.760515 s : 0.760515 55 H s : 0.766642 s : 0.766642 56 H s : 0.776964 s : 0.776964 SPIN 0 Rus : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 H s : 0.000000 s : 0.000000 18 H s : 0.000000 s : 0.000000 19 H s : 0.000000 s : 0.000000 20 H s : 0.000000 s : 0.000000 21 H s : 0.000000 s : 0.000000 22 H s : 0.000000 s : 0.000000 23 H s : 0.000000 s : 0.000000 24 H s : 0.000000 s : 0.000000 25 H s : 0.000000 s : 0.000000 26 H s : 0.000000 s : 0.000000 27 H s : 0.000000 s : 0.000000 28 H s : 0.000000 s : 0.000000 29 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 30 H s : 0.000000 s : 0.000000 31 H s : 0.000000 s : 0.000000 32 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 33 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 34 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 35 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 36 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 37 H s : 0.000000 s : 0.000000 38 H s : 0.000000 s : 0.000000 39 H s : 0.000000 s : 0.000000 40 H s : 0.000000 s : 0.000000 41 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 42 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 43 H s : 0.000000 s : 0.000000 44 H s : 0.000000 s : 0.000000 45 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 46 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 47 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 48 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 49 H s : 0.000000 s : 0.000000 50 H s : 0.000000 s : 0.000000 51 H s : 0.000000 s : 0.000000 52 H s : 0.000000 s : 0.000000 53 H s : 0.000000 s : 0.000000 54 H s : 0.000000 s : 0.000000 55 H s : 0.000000 s : 0.000000 56 H s : 0.000000 s : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Ru: -0.055181 0.000000 1 O : -0.060642 0.000000 2 H : 0.228687 0.000000 3 O : -0.353850 0.000000 4 N : -0.647838 0.000000 5 N : -0.647549 0.000000 6 O : -0.351316 0.000000 7 O : -0.010019 0.000000 8 C : 0.055293 0.000000 9 C : -0.202850 0.000000 10 C : 0.055254 0.000000 11 C : -0.033339 0.000000 12 C : 0.080315 0.000000 13 C : 0.089366 0.000000 14 C : 0.068541 0.000000 15 C : 0.072529 0.000000 16 C : -0.033729 0.000000 17 H : 0.174607 0.000000 18 H : 0.177493 0.000000 19 H : 0.175463 0.000000 20 H : 0.177037 0.000000 21 H : 0.174815 0.000000 22 H : 0.178366 0.000000 23 H : 0.178282 0.000000 24 H : 0.177048 0.000000 25 H : 0.183415 0.000000 26 H : 0.163630 0.000000 27 H : 0.177482 0.000000 28 H : 0.176281 0.000000 29 C : 0.008303 0.000000 30 H : 0.193053 0.000000 31 H : 0.194413 0.000000 32 C : 0.245592 0.000000 33 C : -0.083518 0.000000 34 C : -0.075699 0.000000 35 C : -0.069973 0.000000 36 C : -0.109573 0.000000 37 H : 0.164280 0.000000 38 H : 0.161132 0.000000 39 H : 0.162322 0.000000 40 H : 0.171477 0.000000 41 C : 0.228308 0.000000 42 C : -0.017232 0.000000 43 H : 0.198375 0.000000 44 H : 0.184972 0.000000 45 C : -0.101340 0.000000 46 C : -0.083487 0.000000 47 C : -0.086821 0.000000 48 C : -0.082763 0.000000 49 H : 0.170700 0.000000 50 H : 0.159149 0.000000 51 H : 0.158534 0.000000 52 H : 0.161112 0.000000 53 H : 0.197735 0.000000 54 H : 0.201139 0.000000 55 H : 0.198840 0.000000 56 H : 0.183380 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Rus : 2.219626 s : 2.219626 pz : 2.305881 p : 6.930246 px : 2.312955 py : 2.311409 dz2 : 1.171583 d : 6.550087 dxz : 1.090019 dyz : 1.212188 dx2y2 : 1.173094 dxy : 1.903202 f0 : 0.105879 f : 0.342721 f+1 : 0.078350 f-1 : 0.078242 f+2 : 0.014845 f-2 : 0.005943 f+3 : 0.030691 f-3 : 0.028772 g0 : 0.004726 g : 0.012500 g+1 : 0.002548 g-1 : 0.002533 g+2 : 0.000662 g-2 : 0.000441 g+3 : 0.000185 g-3 : 0.000146 g+4 : 0.000686 g-4 : 0.000572 1 O s : 3.435643 s : 3.435643 pz : 1.407590 p : 4.573403 px : 1.568484 py : 1.597329 dz2 : 0.026870 d : 0.047840 dxz : 0.009303 dyz : 0.009107 dx2y2 : 0.001081 dxy : 0.001478 f0 : 0.001893 f : 0.003757 f+1 : 0.000862 f-1 : 0.000722 f+2 : 0.000093 f-2 : 0.000167 f+3 : 0.000012 f-3 : 0.000009 2 H s : 0.610932 s : 0.610932 pz : 0.090161 p : 0.160382 px : 0.035532 py : 0.034689 3 O s : 3.468529 s : 3.468529 pz : 1.740324 p : 4.753380 px : 1.547792 py : 1.465265 dz2 : 0.016096 d : 0.124808 dxz : 0.019081 dyz : 0.020803 dx2y2 : 0.036897 dxy : 0.031930 f0 : 0.000780 f : 0.007133 f+1 : 0.000776 f-1 : 0.000817 f+2 : 0.001121 f-2 : 0.000926 f+3 : 0.001519 f-3 : 0.001194 4 N s : 3.214516 s : 3.214516 pz : 1.351733 p : 4.077237 px : 1.347460 py : 1.378044 dz2 : 0.074430 d : 0.334555 dxz : 0.083960 dyz : 0.052170 dx2y2 : 0.057831 dxy : 0.066165 f0 : 0.003828 f : 0.021531 f+1 : 0.003124 f-1 : 0.002390 f+2 : 0.003059 f-2 : 0.003978 f+3 : 0.002744 f-3 : 0.002407 5 N s : 3.214976 s : 3.214976 pz : 1.350684 p : 4.076963 px : 1.377752 py : 1.348527 dz2 : 0.075822 d : 0.334076 dxz : 0.052427 dyz : 0.082266 dx2y2 : 0.061818 dxy : 0.061742 f0 : 0.004171 f : 0.021533 f+1 : 0.002528 f-1 : 0.002759 f+2 : 0.003126 f-2 : 0.003758 f+3 : 0.002222 f-3 : 0.002970 6 O s : 3.456734 s : 3.456734 pz : 1.560228 p : 4.756656 px : 1.622797 py : 1.573631 dz2 : 0.031881 d : 0.130253 dxz : 0.027597 dyz : 0.025206 dx2y2 : 0.023058 dxy : 0.022511 f0 : 0.001247 f : 0.007672 f+1 : 0.001505 f-1 : 0.001026 f+2 : 0.001347 f-2 : 0.001123 f+3 : 0.000809 f-3 : 0.000614 7 O s : 3.630038 s : 3.630038 pz : 1.549066 p : 4.291236 px : 1.363062 py : 1.379108 dz2 : 0.038049 d : 0.081851 dxz : 0.017243 dyz : 0.020219 dx2y2 : 0.002797 dxy : 0.003543 f0 : 0.003272 f : 0.006894 f+1 : 0.001359 f-1 : 0.001599 f+2 : 0.000226 f-2 : 0.000371 f+3 : 0.000040 f-3 : 0.000027 8 C s : 2.845816 s : 2.845816 pz : 1.100416 p : 2.991080 px : 1.030235 py : 0.860429 dz2 : 0.019462 d : 0.107811 dxz : 0.015910 dyz : 0.021558 dx2y2 : 0.027388 dxy : 0.023493 9 C s : 2.891388 s : 2.891388 pz : 1.085825 p : 3.223460 px : 1.059609 py : 1.078026 dz2 : 0.016486 d : 0.088002 dxz : 0.019959 dyz : 0.018035 dx2y2 : 0.007575 dxy : 0.025947 10 C s : 2.845747 s : 2.845747 pz : 1.096359 p : 2.991810 px : 0.909188 py : 0.986262 dz2 : 0.017378 d : 0.107189 dxz : 0.023219 dyz : 0.017378 dx2y2 : 0.020144 dxy : 0.029070 11 C s : 2.888928 s : 2.888928 pz : 0.911211 p : 3.056731 px : 1.068636 py : 1.076884 dz2 : 0.020384 d : 0.087680 dxz : 0.025983 dyz : 0.011832 dx2y2 : 0.013023 dxy : 0.016457 12 C s : 2.873133 s : 2.873133 pz : 1.134905 p : 2.929164 px : 1.084789 py : 0.709470 dz2 : 0.019196 d : 0.117388 dxz : 0.022462 dyz : 0.022544 dx2y2 : 0.032614 dxy : 0.020572 13 C s : 2.862971 s : 2.862971 pz : 0.994501 p : 2.927308 px : 0.826473 py : 1.106334 dz2 : 0.027648 d : 0.120355 dxz : 0.032037 dyz : 0.010090 dx2y2 : 0.031857 dxy : 0.018723 14 C s : 2.833716 s : 2.833716 pz : 0.915551 p : 2.989100 px : 1.083511 py : 0.990039 dz2 : 0.023949 d : 0.108643 dxz : 0.010157 dyz : 0.033631 dx2y2 : 0.024468 dxy : 0.016438 15 C s : 2.834946 s : 2.834946 pz : 0.942460 p : 2.983042 px : 0.948387 py : 1.092195 dz2 : 0.021779 d : 0.109482 dxz : 0.033232 dyz : 0.011539 dx2y2 : 0.025448 dxy : 0.017484 16 C s : 2.888424 s : 2.888424 pz : 0.942973 p : 3.057611 px : 1.048587 py : 1.066052 dz2 : 0.021117 d : 0.087694 dxz : 0.013667 dyz : 0.021418 dx2y2 : 0.021527 dxy : 0.009966 17 H s : 0.825393 s : 0.825393 18 H s : 0.822507 s : 0.822507 19 H s : 0.824537 s : 0.824537 20 H s : 0.822963 s : 0.822963 21 H s : 0.825185 s : 0.825185 22 H s : 0.821634 s : 0.821634 23 H s : 0.821718 s : 0.821718 24 H s : 0.822952 s : 0.822952 25 H s : 0.816585 s : 0.816585 26 H s : 0.836370 s : 0.836370 27 H s : 0.822518 s : 0.822518 28 H s : 0.823719 s : 0.823719 29 C s : 2.843926 s : 2.843926 pz : 1.038371 p : 3.044265 px : 0.994288 py : 1.011607 dz2 : 0.020273 d : 0.103506 dxz : 0.019366 dyz : 0.022361 dx2y2 : 0.021140 dxy : 0.020365 30 H s : 0.806947 s : 0.806947 31 H s : 0.805587 s : 0.805587 32 C s : 2.781391 s : 2.781391 pz : 0.829744 p : 2.817152 px : 0.997062 py : 0.990346 dz2 : 0.034691 d : 0.155864 dxz : 0.027613 dyz : 0.039583 dx2y2 : 0.026028 dxy : 0.027950 33 C s : 2.893746 s : 2.893746 pz : 1.025189 p : 3.099888 px : 1.027915 py : 1.046784 dz2 : 0.016427 d : 0.089884 dxz : 0.015404 dyz : 0.024464 dx2y2 : 0.015255 dxy : 0.018334 34 C s : 2.902131 s : 2.902131 pz : 1.030972 p : 3.082930 px : 1.006619 py : 1.045340 dz2 : 0.015158 d : 0.090638 dxz : 0.015366 dyz : 0.021083 dx2y2 : 0.018167 dxy : 0.020864 35 C s : 2.900294 s : 2.900294 pz : 1.028441 p : 3.078394 px : 1.007021 py : 1.042932 dz2 : 0.020797 d : 0.091285 dxz : 0.019687 dyz : 0.019103 dx2y2 : 0.014383 dxy : 0.017316 36 C s : 2.889708 s : 2.889708 pz : 1.060825 p : 3.132300 px : 1.042198 py : 1.029277 dz2 : 0.015432 d : 0.087565 dxz : 0.018008 dyz : 0.020472 dx2y2 : 0.017260 dxy : 0.016393 37 H s : 0.835720 s : 0.835720 38 H s : 0.838868 s : 0.838868 39 H s : 0.837678 s : 0.837678 40 H s : 0.828523 s : 0.828523 41 C s : 2.784531 s : 2.784531 pz : 0.939764 p : 2.835830 px : 0.920826 py : 0.975241 dz2 : 0.019928 d : 0.151332 dxz : 0.031709 dyz : 0.020172 dx2y2 : 0.036848 dxy : 0.042674 42 C s : 2.840055 s : 2.840055 pz : 1.012419 p : 3.073457 px : 1.034222 py : 1.026815 dz2 : 0.013859 d : 0.103720 dxz : 0.016355 dyz : 0.016063 dx2y2 : 0.029942 dxy : 0.027502 43 H s : 0.801625 s : 0.801625 44 H s : 0.815028 s : 0.815028 45 C s : 2.891450 s : 2.891450 pz : 1.021365 p : 3.122176 px : 1.042903 py : 1.057908 dz2 : 0.009009 d : 0.087715 dxz : 0.017228 dyz : 0.012078 dx2y2 : 0.027587 dxy : 0.021813 46 C s : 2.898474 s : 2.898474 pz : 0.980774 p : 3.093326 px : 1.075392 py : 1.037160 dz2 : 0.012853 d : 0.091687 dxz : 0.013357 dyz : 0.015214 dx2y2 : 0.024817 dxy : 0.025447 47 C s : 2.900755 s : 2.900755 pz : 0.978477 p : 3.095242 px : 1.077998 py : 1.038766 dz2 : 0.008668 d : 0.090824 dxz : 0.016837 dyz : 0.013227 dx2y2 : 0.024063 dxy : 0.028029 48 C s : 2.895870 s : 2.895870 pz : 0.990574 p : 3.096592 px : 1.062307 py : 1.043711 dz2 : 0.008518 d : 0.090301 dxz : 0.019282 dyz : 0.010536 dx2y2 : 0.026754 dxy : 0.025210 49 H s : 0.829300 s : 0.829300 50 H s : 0.840851 s : 0.840851 51 H s : 0.841466 s : 0.841466 52 H s : 0.838888 s : 0.838888 53 H s : 0.802265 s : 0.802265 54 H s : 0.798861 s : 0.798861 55 H s : 0.801160 s : 0.801160 56 H s : 0.816620 s : 0.816620 SPIN 0 Rus : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 3 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 6 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 7 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 H s : 0.000000 s : 0.000000 18 H s : 0.000000 s : 0.000000 19 H s : 0.000000 s : 0.000000 20 H s : 0.000000 s : 0.000000 21 H s : 0.000000 s : 0.000000 22 H s : 0.000000 s : 0.000000 23 H s : 0.000000 s : 0.000000 24 H s : 0.000000 s : 0.000000 25 H s : 0.000000 s : 0.000000 26 H s : 0.000000 s : 0.000000 27 H s : 0.000000 s : 0.000000 28 H s : 0.000000 s : 0.000000 29 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 30 H s : 0.000000 s : 0.000000 31 H s : 0.000000 s : 0.000000 32 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 33 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 34 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 35 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 36 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 37 H s : 0.000000 s : 0.000000 38 H s : 0.000000 s : 0.000000 39 H s : 0.000000 s : 0.000000 40 H s : 0.000000 s : 0.000000 41 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 42 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 43 H s : 0.000000 s : 0.000000 44 H s : 0.000000 s : 0.000000 45 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 46 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 47 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 48 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 49 H s : 0.000000 s : 0.000000 50 H s : 0.000000 s : 0.000000 51 H s : 0.000000 s : 0.000000 52 H s : 0.000000 s : 0.000000 53 H s : 0.000000 s : 0.000000 54 H s : 0.000000 s : 0.000000 55 H s : 0.000000 s : 0.000000 56 H s : 0.000000 s : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Ru 15.6548 16.0000 0.3452 6.5994 6.5994 -0.0000 1 O 8.3875 8.0000 -0.3875 2.3745 2.3745 0.0000 2 H 0.5724 1.0000 0.4276 0.8329 0.8329 -0.0000 3 O 8.3991 8.0000 -0.3991 2.1946 2.1946 -0.0000 4 N 7.7711 7.0000 -0.7711 3.9229 3.9229 0.0000 5 N 7.7227 7.0000 -0.7227 3.8816 3.8816 -0.0000 6 O 8.3880 8.0000 -0.3880 2.1725 2.1725 -0.0000 7 O 8.1543 8.0000 -0.1543 2.4376 2.4376 -0.0000 8 C 5.9383 6.0000 0.0617 3.9547 3.9547 -0.0000 9 C 6.1858 6.0000 -0.1858 4.1042 4.1042 -0.0000 10 C 5.9208 6.0000 0.0792 3.9680 3.9680 -0.0000 11 C 6.0760 6.0000 -0.0760 3.7513 3.7513 -0.0000 12 C 5.9788 6.0000 0.0212 3.8987 3.8987 -0.0000 13 C 5.9473 6.0000 0.0527 3.8963 3.8963 -0.0000 14 C 5.8952 6.0000 0.1048 3.8255 3.8255 -0.0000 15 C 5.8449 6.0000 0.1551 3.7498 3.7498 0.0000 16 C 6.0905 6.0000 -0.0905 3.7568 3.7568 -0.0000 17 H 0.8147 1.0000 0.1853 0.9443 0.9443 -0.0000 18 H 0.7844 1.0000 0.2156 0.9313 0.9313 -0.0000 19 H 0.7747 1.0000 0.2253 0.9283 0.9283 -0.0000 20 H 0.7828 1.0000 0.2172 0.9278 0.9278 -0.0000 21 H 0.8102 1.0000 0.1898 0.9403 0.9403 0.0000 22 H 0.7553 1.0000 0.2447 0.9129 0.9129 0.0000 23 H 0.8259 1.0000 0.1741 0.9453 0.9453 0.0000 24 H 0.8074 1.0000 0.1926 0.9401 0.9401 -0.0000 25 H 0.8196 1.0000 0.1804 0.9334 0.9334 -0.0000 26 H 0.8113 1.0000 0.1887 0.9462 0.9462 -0.0000 27 H 0.8274 1.0000 0.1726 0.9472 0.9472 -0.0000 28 H 0.8191 1.0000 0.1809 0.9455 0.9455 0.0000 29 C 6.0056 6.0000 -0.0056 3.9592 3.9592 -0.0000 30 H 0.8021 1.0000 0.1979 0.9487 0.9487 0.0000 31 H 0.7932 1.0000 0.2068 0.9450 0.9450 -0.0000 32 C 5.7041 6.0000 0.2959 3.8032 3.8032 0.0000 33 C 6.1471 6.0000 -0.1471 3.8787 3.8787 -0.0000 34 C 6.0168 6.0000 -0.0168 3.7575 3.7575 -0.0000 35 C 6.0437 6.0000 -0.0437 3.8135 3.8135 -0.0000 36 C 6.1602 6.0000 -0.1602 3.7942 3.7942 -0.0000 37 H 0.8698 1.0000 0.1302 0.9574 0.9574 -0.0000 38 H 0.8674 1.0000 0.1326 0.9471 0.9471 0.0000 39 H 0.8664 1.0000 0.1336 0.9478 0.9478 0.0000 40 H 0.8683 1.0000 0.1317 0.9605 0.9605 -0.0000 41 C 5.7257 6.0000 0.2743 3.8044 3.8044 -0.0000 42 C 6.0466 6.0000 -0.0466 4.0150 4.0150 -0.0000 43 H 0.7772 1.0000 0.2228 0.9321 0.9321 -0.0000 44 H 0.8199 1.0000 0.1801 0.9599 0.9599 0.0000 45 C 6.1507 6.0000 -0.1507 3.7994 3.7994 -0.0000 46 C 6.0509 6.0000 -0.0509 3.7912 3.7912 -0.0000 47 C 6.0246 6.0000 -0.0246 3.7617 3.7617 -0.0000 48 C 6.1493 6.0000 -0.1493 3.8780 3.8780 -0.0000 49 H 0.8691 1.0000 0.1309 0.9579 0.9579 0.0000 50 H 0.8706 1.0000 0.1294 0.9482 0.9482 -0.0000 51 H 0.8719 1.0000 0.1281 0.9476 0.9476 -0.0000 52 H 0.8756 1.0000 0.1244 0.9594 0.9594 -0.0000 53 H 0.7588 1.0000 0.2412 0.9202 0.9202 -0.0000 54 H 0.7605 1.0000 0.2395 0.9172 0.9172 -0.0000 55 H 0.7666 1.0000 0.2334 0.9113 0.9113 -0.0000 56 H 0.7770 1.0000 0.2230 0.9267 0.9267 -0.0000 Mayer bond orders larger than 0.1 B( 0-Ru, 1-O ) : 1.2024 B( 0-Ru, 3-O ) : 0.4991 B( 0-Ru, 4-N ) : 0.6746 B( 0-Ru, 5-N ) : 0.6668 B( 0-Ru, 6-O ) : 0.5031 B( 0-Ru, 7-O ) : 1.8933 B( 1-O , 2-H ) : 0.7896 B( 1-O , 7-O ) : 0.3040 B( 3-O , 12-C ) : 0.8271 B( 3-O , 41-C ) : 0.8363 B( 4-N , 10-C ) : 0.9790 B( 4-N , 11-C ) : 1.0162 B( 4-N , 15-C ) : 0.9645 B( 5-N , 8-C ) : 0.9813 B( 5-N , 14-C ) : 0.9892 B( 5-N , 16-C ) : 1.0002 B( 6-O , 13-C ) : 0.8140 B( 6-O , 32-C ) : 0.8262 B( 8-C , 9-C ) : 1.1217 B( 8-C , 23-H ) : 0.8598 B( 8-C , 24-H ) : 0.8603 B( 9-C , 10-C ) : 1.1417 B( 9-C , 25-H ) : 0.8694 B( 9-C , 26-H ) : 0.8812 B( 10-C , 27-H ) : 0.8563 B( 10-C , 28-H ) : 0.8635 B( 11-C , 17-H ) : 0.8994 B( 11-C , 18-H ) : 0.8816 B( 11-C , 19-H ) : 0.8784 B( 12-C , 13-C ) : 1.2029 B( 12-C , 55-H ) : 0.8529 B( 12-C , 56-H ) : 0.8719 B( 13-C , 53-H ) : 0.8565 B( 13-C , 54-H ) : 0.8523 B( 14-C , 29-C ) : 1.0774 B( 14-C , 30-H ) : 0.8354 B( 14-C , 31-H ) : 0.8203 B( 15-C , 42-C ) : 1.0888 B( 15-C , 43-H ) : 0.8055 B( 15-C , 44-H ) : 0.8380 B( 16-C , 20-H ) : 0.8824 B( 16-C , 21-H ) : 0.8894 B( 16-C , 22-H ) : 0.8720 B( 29-C , 32-C ) : 1.3067 B( 29-C , 33-C ) : 1.3552 B( 32-C , 36-C ) : 1.3299 B( 33-C , 34-C ) : 1.3833 B( 33-C , 37-H ) : 0.9588 B( 34-C , 35-C ) : 1.2859 B( 34-C , 38-H ) : 0.9638 B( 35-C , 36-C ) : 1.3942 B( 35-C , 39-H ) : 0.9547 B( 36-C , 40-H ) : 0.9435 B( 41-C , 42-C ) : 1.3436 B( 41-C , 45-C ) : 1.3436 B( 42-C , 48-C ) : 1.3671 B( 45-C , 46-C ) : 1.3653 B( 45-C , 49-H ) : 0.9441 B( 46-C , 47-C ) : 1.3188 B( 46-C , 50-H ) : 0.9584 B( 47-C , 48-C ) : 1.3655 B( 47-C , 51-H ) : 0.9639 B( 48-C , 52-H ) : 0.9533 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 40 sec Total time .... 40.897 sec Sum of individual times .... 38.851 sec ( 95.0%) Fock matrix formation .... 34.688 sec ( 84.8%) Split-RI-J .... 2.906 sec ( 8.4% of F) Chain of spheres X .... 27.485 sec ( 79.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.417 sec ( 7.0% of F) Basis function eval. .... 0.255 sec ( 10.5% of XC) Density eval. .... 0.581 sec ( 24.0% of XC) XC-Functional eval. .... 0.018 sec ( 0.7% of XC) XC-Potential eval. .... 0.840 sec ( 34.7% of XC) Diagonalization .... 0.211 sec ( 0.5%) Density matrix formation .... 0.035 sec ( 0.1%) Population analysis .... 0.259 sec ( 0.6%) Initial guess .... 0.353 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.226 sec ( 0.6%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.201 sec ( 0.5%) Grid generation .... 3.103 sec ( 7.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1319.450453226877 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 044_Freq_OH+.gbw Electron density file ... 044_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.122329, 0.028543 -0.736512) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -17.82272 8.76546 39.77321 Nuclear contribution : 16.35289 -8.13838 -37.58527 ----------------------------------------- Total Dipole Moment : -1.46983 0.62709 2.18794 ----------------------------------------- Magnitude (a.u.) : 2.70938 Magnitude (Debye) : 6.88669 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.008370 0.005601 0.004315 Rotational constants in MHz : 250.926195 167.916855 129.368107 Dipole components along the rotational axes: x,y,z [a.u.] : -0.541043 1.911706 1.842111 x,y,z [Debye]: -1.375223 4.859170 4.682274 ************************************************************ * 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 ... 57 Basis set dimensions ... 598 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 289.3 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.7 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.7 sec) IBatch 2 (of 2): done ( 35.2 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.4 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 1.6 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.8 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) F(y): ECP integral derivatives ... done ( 56.0 sec) Two electron integral derivatives (RI) ... done ( 146.9 sec) Exchange-correlation integral derivatives ... done ( 211.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 250.4 sec) XC Response fock operator R(S(x)) ... done ( 93.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 14.7 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.066841868889 CP-SCF ITERATION 2: 0.017878957102 CP-SCF ITERATION 3: 0.004742963824 CP-SCF ITERATION 4: 0.001217797608 CP-SCF ITERATION 5: 0.000289379091 CP-SCF ITERATION 6: 0.000032208928 CP-SCF ITERATION 7: 0.000007590405 CP-SCF ITERATION 8: 0.000001774199 CP-SCF ITERATION 9: 0.000000311985 CP-SCF ITERATION 10: 0.000000041914 CP-SCF ITERATION 11: 0.000000009921 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.080422702113 CP-SCF ITERATION 2: 0.005434491858 CP-SCF ITERATION 3: 0.003255935062 CP-SCF ITERATION 4: 0.001695679718 CP-SCF ITERATION 5: 0.000218626400 CP-SCF ITERATION 6: 0.000045670353 CP-SCF ITERATION 7: 0.000005937442 CP-SCF ITERATION 8: 0.000001317171 CP-SCF ITERATION 9: 0.000000236022 CP-SCF ITERATION 10: 0.000000047192 CP-SCF ITERATION 11: 0.000000009855 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.006427082874 CP-SCF ITERATION 2: 0.000340769158 CP-SCF ITERATION 3: 0.000156755356 CP-SCF ITERATION 4: 0.000028951894 CP-SCF ITERATION 5: 0.000002836894 CP-SCF ITERATION 6: 0.000001301889 CP-SCF ITERATION 7: 0.000000230030 CP-SCF ITERATION 8: 0.000000062766 CP-SCF ITERATION 9: 0.000000009971 ... done ( 3107.4 sec) Forming perturbed density Hessian contributions ... done ( 6.1 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 ( 5.0 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 568.2 sec) Exchange-correlation Hessian ... done ( 75.0 sec) ECP integral 2nd derivatives ... done ( 222.8 sec) Dipol derivatives ... done ( 15.3 sec) Total SCF Hessian time: 0 days 1 hours 25 min 56 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2496.2 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: -148.75 cm**-1 ***imaginary mode*** 7: -37.34 cm**-1 ***imaginary mode*** 8: -22.32 cm**-1 ***imaginary mode*** 9: 38.16 cm**-1 10: 64.07 cm**-1 11: 70.99 cm**-1 12: 98.89 cm**-1 13: 114.66 cm**-1 14: 122.37 cm**-1 15: 147.78 cm**-1 16: 185.08 cm**-1 17: 192.02 cm**-1 18: 200.13 cm**-1 19: 216.87 cm**-1 20: 231.50 cm**-1 21: 240.03 cm**-1 22: 245.04 cm**-1 23: 256.03 cm**-1 24: 258.58 cm**-1 25: 265.99 cm**-1 26: 275.30 cm**-1 27: 283.64 cm**-1 28: 312.51 cm**-1 29: 317.76 cm**-1 30: 327.29 cm**-1 31: 340.88 cm**-1 32: 352.71 cm**-1 33: 374.44 cm**-1 34: 391.02 cm**-1 35: 401.39 cm**-1 36: 409.61 cm**-1 37: 421.90 cm**-1 38: 429.16 cm**-1 39: 443.18 cm**-1 40: 452.20 cm**-1 41: 454.80 cm**-1 42: 464.64 cm**-1 43: 473.17 cm**-1 44: 485.39 cm**-1 45: 513.00 cm**-1 46: 518.54 cm**-1 47: 528.62 cm**-1 48: 543.57 cm**-1 49: 554.31 cm**-1 50: 566.48 cm**-1 51: 592.93 cm**-1 52: 612.56 cm**-1 53: 620.30 cm**-1 54: 631.50 cm**-1 55: 707.03 cm**-1 56: 712.97 cm**-1 57: 746.92 cm**-1 58: 748.93 cm**-1 59: 760.55 cm**-1 60: 765.04 cm**-1 61: 780.05 cm**-1 62: 802.69 cm**-1 63: 820.34 cm**-1 64: 829.70 cm**-1 65: 845.48 cm**-1 66: 859.65 cm**-1 67: 863.86 cm**-1 68: 895.53 cm**-1 69: 900.59 cm**-1 70: 910.88 cm**-1 71: 931.86 cm**-1 72: 937.40 cm**-1 73: 948.38 cm**-1 74: 956.34 cm**-1 75: 965.50 cm**-1 76: 976.01 cm**-1 77: 976.23 cm**-1 78: 979.52 cm**-1 79: 984.56 cm**-1 80: 1009.17 cm**-1 81: 1021.87 cm**-1 82: 1022.12 cm**-1 83: 1038.65 cm**-1 84: 1041.76 cm**-1 85: 1054.19 cm**-1 86: 1073.52 cm**-1 87: 1085.88 cm**-1 88: 1104.59 cm**-1 89: 1118.77 cm**-1 90: 1121.76 cm**-1 91: 1123.94 cm**-1 92: 1130.09 cm**-1 93: 1135.09 cm**-1 94: 1156.17 cm**-1 95: 1158.96 cm**-1 96: 1163.86 cm**-1 97: 1170.79 cm**-1 98: 1183.97 cm**-1 99: 1185.68 cm**-1 100: 1201.77 cm**-1 101: 1228.26 cm**-1 102: 1234.80 cm**-1 103: 1252.95 cm**-1 104: 1259.30 cm**-1 105: 1270.25 cm**-1 106: 1275.29 cm**-1 107: 1280.35 cm**-1 108: 1298.77 cm**-1 109: 1302.13 cm**-1 110: 1316.18 cm**-1 111: 1328.65 cm**-1 112: 1350.76 cm**-1 113: 1359.27 cm**-1 114: 1378.91 cm**-1 115: 1386.88 cm**-1 116: 1396.32 cm**-1 117: 1401.08 cm**-1 118: 1403.12 cm**-1 119: 1410.15 cm**-1 120: 1412.13 cm**-1 121: 1418.86 cm**-1 122: 1421.05 cm**-1 123: 1424.13 cm**-1 124: 1428.04 cm**-1 125: 1431.96 cm**-1 126: 1434.69 cm**-1 127: 1436.40 cm**-1 128: 1438.26 cm**-1 129: 1439.95 cm**-1 130: 1445.25 cm**-1 131: 1450.41 cm**-1 132: 1450.98 cm**-1 133: 1455.17 cm**-1 134: 1471.72 cm**-1 135: 1474.60 cm**-1 136: 1507.37 cm**-1 137: 1517.19 cm**-1 138: 1618.97 cm**-1 139: 1629.15 cm**-1 140: 1640.35 cm**-1 141: 1649.90 cm**-1 142: 3036.10 cm**-1 143: 3050.22 cm**-1 144: 3060.01 cm**-1 145: 3064.10 cm**-1 146: 3071.55 cm**-1 147: 3074.22 cm**-1 148: 3080.16 cm**-1 149: 3087.04 cm**-1 150: 3111.86 cm**-1 151: 3113.07 cm**-1 152: 3118.53 cm**-1 153: 3122.19 cm**-1 154: 3140.80 cm**-1 155: 3148.81 cm**-1 156: 3169.24 cm**-1 157: 3169.98 cm**-1 158: 3170.37 cm**-1 159: 3186.22 cm**-1 160: 3198.19 cm**-1 161: 3199.56 cm**-1 162: 3205.66 cm**-1 163: 3206.55 cm**-1 164: 3210.85 cm**-1 165: 3215.44 cm**-1 166: 3224.63 cm**-1 167: 3225.88 cm**-1 168: 3237.47 cm**-1 169: 3252.29 cm**-1 170: 3723.55 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 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1.233362 1.036256 1.813737) 57: 746.92 90.824072 ( 4.390052 7.042774 4.685173) 58: 748.93 519.706879 ( 12.452565 -10.589967 -15.890032) 59: 760.55 81.038683 ( -6.977216 -4.653226 3.271793) 60: 765.04 110.886952 ( -0.216954 -3.522075 -9.921435) 61: 780.05 39.483168 ( -4.154229 1.234306 4.549949) 62: 802.69 31.193194 ( 5.215346 -1.891589 0.644401) 63: 820.34 24.065148 ( 4.063167 2.729869 -0.321929) 64: 829.70 28.671774 ( -3.276219 4.233618 0.121014) 65: 845.48 2.329411 ( 1.300148 -0.383470 0.701411) 66: 859.65 5.195703 ( 2.093294 -0.356507 0.828690) 67: 863.86 10.483448 ( 1.958425 2.363515 -1.030445) 68: 895.53 25.699555 ( 2.330817 3.994311 -2.076615) 69: 900.59 1.232908 ( -0.009242 0.306826 -1.067090) 70: 910.88 15.253181 ( 0.566090 3.693478 -1.136199) 71: 931.86 75.527887 ( 6.691528 -3.183545 4.540527) 72: 937.40 8.406598 ( 2.539606 -0.772265 -1.166451) 73: 948.38 17.934834 ( 0.482517 3.538997 -2.275414) 74: 956.34 113.206791 ( 3.794648 -7.985106 5.919926) 75: 965.50 15.892607 ( -3.206803 -2.353504 -0.264660) 76: 976.01 9.054032 ( 0.278929 -0.208846 -2.988748) 77: 976.23 1.575854 ( 0.519272 -1.068816 0.404774) 78: 979.52 8.452172 ( -1.586541 2.417538 -0.300945) 79: 984.56 57.450738 ( 6.954465 2.408236 -1.812884) 80: 1009.17 87.140780 ( -6.542627 6.639985 -0.495397) 81: 1021.87 2.153953 ( 0.245362 1.019481 1.026844) 82: 1022.12 0.111103 ( -0.260997 -0.192571 0.076813) 83: 1038.65 102.507673 ( -6.215796 6.190080 -5.055143) 84: 1041.76 26.870649 ( -3.252255 4.033493 0.156264) 85: 1054.19 16.403588 ( -1.867478 -3.588411 0.198550) 86: 1073.52 17.265954 ( 2.403153 3.380688 0.248508) 87: 1085.88 8.884539 ( -1.555236 -2.386205 -0.878525) 88: 1104.59 0.990755 ( -0.413679 -0.103099 -0.899441) 89: 1118.77 1.910966 ( 0.427393 1.041136 -0.802706) 90: 1121.76 11.502331 ( 2.318258 0.833319 2.331007) 91: 1123.94 0.545993 ( 0.401076 0.118754 0.609121) 92: 1130.09 78.270397 ( -4.145598 5.481084 -5.571547) 93: 1135.09 32.564422 ( 0.439559 -4.295855 3.730528) 94: 1156.17 56.630989 ( -3.363370 -6.547789 -1.563712) 95: 1158.96 22.898576 ( -4.618827 1.243842 -0.133667) 96: 1163.86 17.566358 ( -2.965519 2.501620 1.585545) 97: 1170.79 9.633541 ( 2.957137 0.920643 -0.203225) 98: 1183.97 15.540163 ( -1.481890 -3.622374 0.471778) 99: 1185.68 15.919542 ( -1.344473 -0.616018 3.705733) 100: 1201.77 2.977749 ( -1.691648 -0.337744 0.044789) 101: 1228.26 143.169802 ( -6.868257 -9.112073 -3.600968) 102: 1234.80 86.795917 ( -8.897421 -1.963555 1.943261) 103: 1252.95 23.300505 ( 1.579749 -3.471557 2.958578) 104: 1259.30 2.044155 ( -1.184876 -0.296601 -0.743137) 105: 1270.25 1.985927 ( -0.642267 -1.152581 -0.494951) 106: 1275.29 1.185291 ( 0.340294 -1.001949 -0.256106) 107: 1280.35 10.425010 ( 2.585143 1.637043 -1.030600) 108: 1298.77 2.474346 ( 0.827362 0.805514 1.068160) 109: 1302.13 21.856084 ( -3.716148 -1.998048 -2.013488) 110: 1316.18 3.484877 ( -0.216567 0.200503 1.843305) 111: 1328.65 19.486194 ( -2.683677 1.229384 3.282177) 112: 1350.76 12.911298 ( 1.514820 3.106564 -0.982791) 113: 1359.27 8.477861 ( 2.356588 1.709569 0.041555) 114: 1378.91 10.453015 ( 2.828826 1.395184 0.710083) 115: 1386.88 57.739801 ( -6.396707 -2.513830 -3.240771) 116: 1396.32 15.257176 ( -1.327610 2.622927 2.571941) 117: 1401.08 26.044207 ( 2.483340 -2.255490 3.845776) 118: 1403.12 2.837057 ( 1.607819 -0.376017 0.332548) 119: 1410.15 44.637531 ( -3.190274 3.743743 -4.521512) 120: 1412.13 63.674534 ( 2.462299 -3.691037 6.632334) 121: 1418.86 6.245094 ( 1.767217 0.738626 -1.605139) 122: 1421.05 5.956507 ( 0.852965 -0.903562 -2.100603) 123: 1424.13 15.248426 ( -3.876932 0.346389 0.312797) 124: 1428.04 7.193679 ( -1.033242 -0.462949 2.431413) 125: 1431.96 32.168393 ( 3.286149 1.196813 -4.465116) 126: 1434.69 10.877971 ( 1.178195 1.450195 2.717860) 127: 1436.40 53.812107 ( -0.734921 -7.100991 -1.687581) 128: 1438.26 33.533504 ( -5.466417 1.387680 1.313825) 129: 1439.95 28.054358 ( 0.598398 1.543132 -5.031404) 130: 1445.25 26.570861 ( 3.131605 -0.730930 4.028604) 131: 1450.41 2.483808 ( -0.787611 -1.223261 -0.605895) 132: 1450.98 31.035870 ( 2.394426 4.506833 -2.234065) 133: 1455.17 37.028542 ( -4.721019 3.772722 -0.712101) 134: 1471.72 7.453800 ( 2.433040 1.137480 -0.490161) 135: 1474.60 39.292316 ( 0.417021 3.381852 -5.261320) 136: 1507.37 35.592858 ( 5.487589 1.776932 -1.523724) 137: 1517.19 16.249688 ( -1.509681 -2.910537 -2.345064) 138: 1618.97 873.631455 ( 18.909967 21.633654 6.930341) 139: 1629.15 126.780840 ( -9.579360 3.969102 4.388956) 140: 1640.35 46.675694 ( 2.063640 5.617961 3.294784) 141: 1649.90 4.422764 ( -1.645493 -1.222387 0.469986) 142: 3036.10 92.439836 ( 6.409272 6.999881 -1.537117) 143: 3050.22 24.135427 ( -4.434252 -1.188189 -1.749584) 144: 3060.01 1.441503 ( 0.365899 1.092468 0.337837) 145: 3064.10 0.682949 ( -0.772414 -0.051885 0.289194) 146: 3071.55 2.582007 ( 0.627004 -0.850492 -1.210593) 147: 3074.22 0.791285 ( 0.118169 -0.678067 0.563512) 148: 3080.16 1.843761 ( 0.323571 -0.518687 -1.212446) 149: 3087.04 2.371442 ( 1.290247 0.049239 0.839213) 150: 3111.86 9.593231 ( -2.505582 0.465688 -1.760233) 151: 3113.07 16.451891 ( 1.839507 3.570075 -0.568041) 152: 3118.53 5.726062 ( 1.372551 1.725548 -0.929866) 153: 3122.19 1.135360 ( 0.086232 0.718577 0.782030) 154: 3140.80 1.748604 ( -0.826744 0.960749 0.376908) 155: 3148.81 3.929053 ( 1.363503 -1.248712 -0.714584) 156: 3169.24 9.939501 ( 2.485049 -0.703255 1.808167) 157: 3169.98 0.516720 ( -0.242793 0.301054 0.605919) 158: 3170.37 0.311241 ( -0.218293 -0.208430 -0.469197) 159: 3186.22 8.025027 ( 0.106326 -2.367197 -1.552450) 160: 3198.19 2.222075 ( -0.638700 -1.346856 0.010755) 161: 3199.56 1.774246 ( 1.168755 0.612190 0.182979) 162: 3205.66 0.924670 ( -0.050082 0.611062 0.740787) 163: 3206.55 1.864414 ( -1.241682 0.042993 0.566385) 164: 3210.85 0.220390 ( -0.392939 0.210322 -0.147493) 165: 3215.44 0.197458 ( 0.389836 0.193799 0.089042) 166: 3224.63 7.763165 ( -2.562624 -1.080978 0.166165) 167: 3225.88 3.195053 ( -0.218751 -1.745395 -0.317483) 168: 3237.47 5.989757 ( -2.330986 0.446415 -0.597475) 169: 3252.29 5.165244 ( 0.186614 -2.084759 0.885549) 170: 3723.55 2225.734646 ( 15.009200 -12.348664 -42.988011) The first frequency considered to be a vibration is 9 The total number of vibrations considered is 162 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 474.54 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 38.16 E(vib) ... 0.54 freq. 64.07 E(vib) ... 0.51 freq. 70.99 E(vib) ... 0.50 freq. 98.89 E(vib) ... 0.46 freq. 114.66 E(vib) ... 0.44 freq. 122.37 E(vib) ... 0.43 freq. 147.78 E(vib) ... 0.41 freq. 185.08 E(vib) ... 0.37 freq. 192.02 E(vib) ... 0.36 freq. 200.13 E(vib) ... 0.35 freq. 216.87 E(vib) ... 0.34 freq. 231.50 E(vib) ... 0.32 freq. 240.03 E(vib) ... 0.31 freq. 245.04 E(vib) ... 0.31 freq. 256.03 E(vib) ... 0.30 freq. 258.58 E(vib) ... 0.30 freq. 265.99 E(vib) ... 0.29 freq. 275.30 E(vib) ... 0.28 freq. 283.64 E(vib) ... 0.28 freq. 312.51 E(vib) ... 0.25 freq. 317.76 E(vib) ... 0.25 freq. 327.29 E(vib) ... 0.24 freq. 340.88 E(vib) ... 0.23 freq. 352.71 E(vib) ... 0.22 freq. 374.44 E(vib) ... 0.21 freq. 391.02 E(vib) ... 0.20 freq. 401.39 E(vib) ... 0.19 freq. 409.61 E(vib) ... 0.19 freq. 421.90 E(vib) ... 0.18 freq. 429.16 E(vib) ... 0.18 freq. 443.18 E(vib) ... 0.17 freq. 452.20 E(vib) ... 0.16 freq. 454.80 E(vib) ... 0.16 freq. 464.64 E(vib) ... 0.16 freq. 473.17 E(vib) ... 0.15 freq. 485.39 E(vib) ... 0.15 freq. 513.00 E(vib) ... 0.13 freq. 518.54 E(vib) ... 0.13 freq. 528.62 E(vib) ... 0.13 freq. 543.57 E(vib) ... 0.12 freq. 554.31 E(vib) ... 0.12 freq. 566.48 E(vib) ... 0.11 freq. 592.93 E(vib) ... 0.10 freq. 612.56 E(vib) ... 0.10 freq. 620.30 E(vib) ... 0.09 freq. 631.50 E(vib) ... 0.09 freq. 707.03 E(vib) ... 0.07 freq. 712.97 E(vib) ... 0.07 freq. 746.92 E(vib) ... 0.06 freq. 748.93 E(vib) ... 0.06 freq. 760.55 E(vib) ... 0.06 freq. 765.04 E(vib) ... 0.06 freq. 780.05 E(vib) ... 0.05 freq. 802.69 E(vib) ... 0.05 freq. 820.34 E(vib) ... 0.05 freq. 829.70 E(vib) ... 0.04 freq. 845.48 E(vib) ... 0.04 freq. 859.65 E(vib) ... 0.04 freq. 863.86 E(vib) ... 0.04 freq. 895.53 E(vib) ... 0.03 freq. 900.59 E(vib) ... 0.03 freq. 910.88 E(vib) ... 0.03 freq. 931.86 E(vib) ... 0.03 freq. 937.40 E(vib) ... 0.03 freq. 948.38 E(vib) ... 0.03 freq. 956.34 E(vib) ... 0.03 freq. 965.50 E(vib) ... 0.03 freq. 976.01 E(vib) ... 0.03 freq. 976.23 E(vib) ... 0.03 freq. 979.52 E(vib) ... 0.03 freq. 984.56 E(vib) ... 0.02 freq. 1009.17 E(vib) ... 0.02 freq. 1021.87 E(vib) ... 0.02 freq. 1022.12 E(vib) ... 0.02 freq. 1038.65 E(vib) ... 0.02 freq. 1041.76 E(vib) ... 0.02 freq. 1054.19 E(vib) ... 0.02 freq. 1073.52 E(vib) ... 0.02 freq. 1085.88 E(vib) ... 0.02 freq. 1104.59 E(vib) ... 0.02 freq. 1118.77 E(vib) ... 0.01 freq. 1121.76 E(vib) ... 0.01 freq. 1123.94 E(vib) ... 0.01 freq. 1130.09 E(vib) ... 0.01 freq. 1135.09 E(vib) ... 0.01 freq. 1156.17 E(vib) ... 0.01 freq. 1158.96 E(vib) ... 0.01 freq. 1163.86 E(vib) ... 0.01 freq. 1170.79 E(vib) ... 0.01 freq. 1183.97 E(vib) ... 0.01 freq. 1185.68 E(vib) ... 0.01 freq. 1201.77 E(vib) ... 0.01 freq. 1228.26 E(vib) ... 0.01 freq. 1234.80 E(vib) ... 0.01 freq. 1252.95 E(vib) ... 0.01 freq. 1259.30 E(vib) ... 0.01 freq. 1270.25 E(vib) ... 0.01 freq. 1275.29 E(vib) ... 0.01 freq. 1280.35 E(vib) ... 0.01 freq. 1298.77 E(vib) ... 0.01 freq. 1302.13 E(vib) ... 0.01 freq. 1316.18 E(vib) ... 0.01 freq. 1328.65 E(vib) ... 0.01 freq. 1350.76 E(vib) ... 0.01 freq. 1359.27 E(vib) ... 0.01 freq. 1378.91 E(vib) ... 0.01 freq. 1386.88 E(vib) ... 0.00 freq. 1396.32 E(vib) ... 0.00 freq. 1401.08 E(vib) ... 0.00 freq. 1403.12 E(vib) ... 0.00 freq. 1410.15 E(vib) ... 0.00 freq. 1412.13 E(vib) ... 0.00 freq. 1418.86 E(vib) ... 0.00 freq. 1421.05 E(vib) ... 0.00 freq. 1424.13 E(vib) ... 0.00 freq. 1428.04 E(vib) ... 0.00 freq. 1431.96 E(vib) ... 0.00 freq. 1434.69 E(vib) ... 0.00 freq. 1436.40 E(vib) ... 0.00 freq. 1438.26 E(vib) ... 0.00 freq. 1439.95 E(vib) ... 0.00 freq. 1445.25 E(vib) ... 0.00 freq. 1450.41 E(vib) ... 0.00 freq. 1450.98 E(vib) ... 0.00 freq. 1455.17 E(vib) ... 0.00 freq. 1471.72 E(vib) ... 0.00 freq. 1474.60 E(vib) ... 0.00 freq. 1507.37 E(vib) ... 0.00 freq. 1517.19 E(vib) ... 0.00 freq. 1618.97 E(vib) ... 0.00 freq. 1629.15 E(vib) ... 0.00 freq. 1640.35 E(vib) ... 0.00 freq. 1649.90 E(vib) ... 0.00 freq. 3036.10 E(vib) ... 0.00 freq. 3050.22 E(vib) ... 0.00 freq. 3060.01 E(vib) ... 0.00 freq. 3064.10 E(vib) ... 0.00 freq. 3071.55 E(vib) ... 0.00 freq. 3074.22 E(vib) ... 0.00 freq. 3080.16 E(vib) ... 0.00 freq. 3087.04 E(vib) ... 0.00 freq. 3111.86 E(vib) ... 0.00 freq. 3113.07 E(vib) ... 0.00 freq. 3118.53 E(vib) ... 0.00 freq. 3122.19 E(vib) ... 0.00 freq. 3140.80 E(vib) ... 0.00 freq. 3148.81 E(vib) ... 0.00 freq. 3169.24 E(vib) ... 0.00 freq. 3169.98 E(vib) ... 0.00 freq. 3170.37 E(vib) ... 0.00 freq. 3186.22 E(vib) ... 0.00 freq. 3198.19 E(vib) ... 0.00 freq. 3199.56 E(vib) ... 0.00 freq. 3205.66 E(vib) ... 0.00 freq. 3206.55 E(vib) ... 0.00 freq. 3210.85 E(vib) ... 0.00 freq. 3215.44 E(vib) ... 0.00 freq. 3224.63 E(vib) ... 0.00 freq. 3225.88 E(vib) ... 0.00 freq. 3237.47 E(vib) ... 0.00 freq. 3252.29 E(vib) ... 0.00 freq. 3723.55 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 ... -1319.45045323 Eh Zero point energy ... 0.47967750 Eh 301.00 kcal/mol Thermal vibrational correction ... 0.02085321 Eh 13.09 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 -1318.94708998 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02368575 Eh 14.86 kcal/mol Non-thermal (ZPE) correction 0.47967750 Eh 301.00 kcal/mol ----------------------------------------------------------------------- Total correction 0.50336325 Eh 315.86 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1318.94708998 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1318.94614577 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: 0.008370 0.005601 0.004315 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 ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.03453887 Eh 21.67 kcal/mol Rotational entropy ... 0.01678737 Eh 10.53 kcal/mol Translational entropy ... 0.02107663 Eh 13.23 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07240288 Eh 45.43 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1318.94614577 Eh Total entropy correction ... -0.07240288 Eh -45.43 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1319.01854865 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.43190458 Eh 271.02 kcal/mol Timings for individual modules: Sum of individual times ... 5203.706 sec (= 86.728 min) GTO integral calculation ... 4.522 sec (= 0.075 min) 0.1 % SCF iterations ... 41.525 sec (= 0.692 min) 0.8 % Analytical frequency calculation... 5157.659 sec (= 85.961 min) 99.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 26 minutes 48 seconds 680 msec