***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 028_Freq_O-.inp | 1> #Calculationg Frequencies for [MnIV(O)(N4Py)]2++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 5 | 12> Mn -0.00633443657554 -0.0017288850282 0.29829750323595 newGTO "def2-TZVPP" end | 13> O -0.03184904031544 -0.02139203529699 1.96510335624557 newGTO "def2-TZVP" end | 14> N 2.16558728189729 0.05456932844892 -0.21393618626287 newGTO "def2-TZVP" end | 15> N 0.20607675012696 2.16074704561682 -0.21164632631603 newGTO "def2-TZVP" end | 16> N -2.1385390361739 0.06020886398112 -0.16209923940214 newGTO "def2-TZVP" end | 17> N -0.07802964974107 -2.13675189863062 -0.16300632411385 newGTO "def2-TZVP" end | 18> N 0.01452121928601 0.02032056995583 -1.89529372818841 newGTO "def2-TZVP" end | 19> C 2.35124212385778 0.53694924327185 -1.44612004146203 | 20> C 3.61353863739852 0.64490681936839 -2.01271810823105 | 21> H 3.73348336843359 1.0406097891273 -3.02324768100743 | 22> C 4.71261974717919 0.23610849607632 -1.26137681494136 | 23> H 5.72068477888574 0.30766467595179 -1.67965476179586 | 24> C 4.51019962356613 -0.26420707780978 0.01979427939709 | 25> H 5.34514364592941 -0.59680988657568 0.64015373641147 | 26> C 3.20907002400896 -0.34099247838202 0.50471581357762 | 27> H 2.98839798738575 -0.72971652869153 1.50247814169421 | 28> C -2.42878603468448 0.1215744123172 -1.46496153698735 | 29> C -3.73372366656224 -0.03362649483055 -1.92442526081076 | 30> H -3.94504719630006 0.00450637882409 -2.99586955519324 | 31> C -4.75263379142241 -0.22469597139864 -0.99892887282713 | 32> H -5.78634736629722 -0.34291712446762 -1.33624478839964 | 33> C -4.43814932780263 -0.26950422772931 0.35629600134824 | 34> H -5.20843228273236 -0.41816196203854 1.11650859144573 | 35> C -3.10830623797732 -0.1341199287184 0.7286410551975 | 36> H -2.7881142581764 -0.18101026418914 1.77336462672372 | 37> C 0.70420494930178 2.31292931032258 -1.44233578694392 | 38> C 0.91602085732663 3.56544074056383 -2.00176579035771 | 39> H 1.32180924744383 3.65731728113166 -3.01116272485199 | 40> C 0.60112118268066 4.69037867483446 -1.24351302460133 | 41> H 0.75833980333451 5.6912862227975 -1.65533203943285 | 42> C 0.0858575079124 4.5224376800861 0.03676683261639 | 43> H -0.17561872892696 5.37837311273358 0.66270475241207 | 44> C -0.1007655081174 3.22925421209994 0.51336004424411 | 45> H -0.50712871244179 3.03596378538964 1.50976474720666 | 46> C -0.05160158138971 -2.42621082764212 -1.46715734668332 | 47> C -0.31002880517621 -3.71392546901768 -1.92923015065038 | 48> H -0.29982634394035 -3.92301685259467 -3.00184543907771 | 49> C -0.57151488647381 -4.71848283317254 -1.00512722905965 | 50> H -0.77491547192958 -5.7380730490991 -1.34441057859891 | 51> C -0.57944558036241 -4.40629448156871 0.35136782031657 | 52> H -0.78130020695783 -5.16537145297538 1.11045857427644 | 53> C -0.33850242260349 -3.09227388585374 0.72630168079521 | 54> H -0.35183760777475 -2.77367943414977 1.77253215909153 | 55> C 1.08579238034717 1.01666687673166 -2.1232049555862 | 56> H 1.27071413993583 1.18993291589513 -3.19499054114496 | 57> C -1.29908982042643 0.46485615896427 -2.39135275886592 | 58> H -1.28179915399106 1.56155940027481 -2.49013308672419 | 59> H -1.49075593499057 0.06965384958502 -3.40113713661126 | 60> C 0.3636818084609 -1.32131734017451 -2.39397364990009 | 61> H 1.45838564376106 -1.38047673252862 -2.49984336207575 | 62> H -0.05000935535602 -1.48458145080968 -3.40154117457202 | 63> * | 64> | 65> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.006334 -0.001729 0.298298 O -0.031849 -0.021392 1.965103 N 2.165587 0.054569 -0.213936 N 0.206077 2.160747 -0.211646 N -2.138539 0.060209 -0.162099 N -0.078030 -2.136752 -0.163006 N 0.014521 0.020321 -1.895294 C 2.351242 0.536949 -1.446120 C 3.613539 0.644907 -2.012718 H 3.733483 1.040610 -3.023248 C 4.712620 0.236108 -1.261377 H 5.720685 0.307665 -1.679655 C 4.510200 -0.264207 0.019794 H 5.345144 -0.596810 0.640154 C 3.209070 -0.340992 0.504716 H 2.988398 -0.729717 1.502478 C -2.428786 0.121574 -1.464962 C -3.733724 -0.033626 -1.924425 H -3.945047 0.004506 -2.995870 C -4.752634 -0.224696 -0.998929 H -5.786347 -0.342917 -1.336245 C -4.438149 -0.269504 0.356296 H -5.208432 -0.418162 1.116509 C -3.108306 -0.134120 0.728641 H -2.788114 -0.181010 1.773365 C 0.704205 2.312929 -1.442336 C 0.916021 3.565441 -2.001766 H 1.321809 3.657317 -3.011163 C 0.601121 4.690379 -1.243513 H 0.758340 5.691286 -1.655332 C 0.085858 4.522438 0.036767 H -0.175619 5.378373 0.662705 C -0.100766 3.229254 0.513360 H -0.507129 3.035964 1.509765 C -0.051602 -2.426211 -1.467157 C -0.310029 -3.713925 -1.929230 H -0.299826 -3.923017 -3.001845 C -0.571515 -4.718483 -1.005127 H -0.774915 -5.738073 -1.344411 C -0.579446 -4.406294 0.351368 H -0.781300 -5.165371 1.110459 C -0.338502 -3.092274 0.726302 H -0.351838 -2.773679 1.772532 C 1.085792 1.016667 -2.123205 H 1.270714 1.189933 -3.194991 C -1.299090 0.464856 -2.391353 H -1.281799 1.561559 -2.490133 H -1.490756 0.069654 -3.401137 C 0.363682 -1.321317 -2.393974 H 1.458386 -1.380477 -2.499843 H -0.050009 -1.484581 -3.401541 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.011970 -0.003267 0.563701 1 O 8.0000 0 15.999 -0.060186 -0.040425 3.713507 2 N 7.0000 0 14.007 4.092367 0.103121 -0.404281 3 N 7.0000 0 14.007 0.389429 4.083220 -0.399954 4 N 7.0000 0 14.007 -4.041253 0.113778 -0.306323 5 N 7.0000 0 14.007 -0.147455 -4.037876 -0.308037 6 N 7.0000 0 14.007 0.027441 0.038400 -3.581586 7 C 6.0000 0 12.011 4.443204 1.014687 -2.732771 8 C 6.0000 0 12.011 6.828598 1.218697 -3.803486 9 H 1.0000 0 1.008 7.055261 1.966468 -5.713110 10 C 6.0000 0 12.011 8.905561 0.446180 -2.383657 11 H 1.0000 0 1.008 10.810528 0.581402 -3.174087 12 C 6.0000 0 12.011 8.523042 -0.499279 0.037406 13 H 1.0000 0 1.008 10.100858 -1.127807 1.209715 14 C 6.0000 0 12.011 6.064263 -0.644382 0.953775 15 H 1.0000 0 1.008 5.647254 -1.378964 2.839272 16 C 6.0000 0 12.011 -4.589740 0.229742 -2.768376 17 C 6.0000 0 12.011 -7.055715 -0.063545 -3.636637 18 H 1.0000 0 1.008 -7.455059 0.008516 -5.661373 19 C 6.0000 0 12.011 -8.981176 -0.424614 -1.887702 20 H 1.0000 0 1.008 -10.934612 -0.648019 -2.525137 21 C 6.0000 0 12.011 -8.386887 -0.509289 0.673302 22 H 1.0000 0 1.008 -9.842511 -0.790212 2.109895 23 C 6.0000 0 12.011 -5.873848 -0.253450 1.376932 24 H 1.0000 0 1.008 -5.268772 -0.342060 3.351173 25 C 6.0000 0 12.011 1.330754 4.370803 -2.725620 26 C 6.0000 0 12.011 1.731029 6.737707 -3.782789 27 H 1.0000 0 1.008 2.497857 6.911328 -5.690273 28 C 6.0000 0 12.011 1.135954 8.863531 -2.349899 29 H 1.0000 0 1.008 1.433055 10.754972 -3.128124 30 C 6.0000 0 12.011 0.162247 8.546169 0.069479 31 H 1.0000 0 1.008 -0.331871 10.163652 1.252330 32 C 6.0000 0 12.011 -0.190419 6.102406 0.970110 33 H 1.0000 0 1.008 -0.958334 5.737140 2.853042 34 C 6.0000 0 12.011 -0.097513 -4.584874 -2.772526 35 C 6.0000 0 12.011 -0.585870 -7.018302 -3.645717 36 H 1.0000 0 1.008 -0.566590 -7.413427 -5.672666 37 C 6.0000 0 12.011 -1.080007 -8.916640 -1.899415 38 H 1.0000 0 1.008 -1.464378 -10.843387 -2.540568 39 C 6.0000 0 12.011 -1.094993 -8.326690 0.663989 40 H 1.0000 0 1.008 -1.476443 -9.761137 2.098463 41 C 6.0000 0 12.011 -0.639677 -5.843551 1.372511 42 H 1.0000 0 1.008 -0.664877 -5.241495 3.349600 43 C 6.0000 0 12.011 2.051850 1.921222 -4.012276 44 H 1.0000 0 1.008 2.401302 2.248647 -6.037657 45 C 6.0000 0 12.011 -2.454924 0.878451 -4.519002 46 H 1.0000 0 1.008 -2.422249 2.950920 -4.705670 47 H 1.0000 0 1.008 -2.817120 0.131627 -6.427218 48 C 6.0000 0 12.011 0.687259 -2.496928 -4.523955 49 H 1.0000 0 1.008 2.755949 -2.608723 -4.724019 50 H 1.0000 0 1.008 -0.094504 -2.805452 -6.427981 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.667117088302 0.00000000 0.00000000 N 1 2 0 2.232217908868 104.15930883 0.00000000 N 1 2 3 2.231919212730 103.96442171 276.73988034 N 1 2 3 2.182223155393 101.32170230 182.84351427 N 1 2 3 2.185466699204 101.47930654 93.42715180 N 1 2 3 2.193801182293 179.65305832 164.58276853 C 3 1 2 1.336201764548 110.84882661 201.80415780 C 8 3 1 1.387833093567 122.06871876 181.48073555 H 9 8 3 1.091850537498 120.39530484 179.82994956 C 9 8 3 1.392698493575 118.34012197 359.88712913 H 11 9 8 1.093742124933 120.12156489 179.95296267 C 11 9 8 1.390211837414 119.20275570 0.09454575 H 13 11 9 1.092063187177 121.45250200 179.88966571 C 3 1 2 1.327322897031 129.28370771 23.60762869 H 15 3 1 1.093312488928 116.19282456 358.33122269 C 5 1 2 1.336210768231 114.78735600 178.21503478 C 17 5 1 1.392140962036 121.35199473 170.29226832 H 18 17 5 1.092750944286 120.06542504 180.97745442 C 18 17 5 1.389686637911 118.86817295 1.51735715 H 20 18 17 1.093765067467 120.15985588 179.63009115 C 20 18 17 1.391956435122 119.15516084 359.32453139 H 22 20 18 1.092409325650 121.50768895 180.02326286 C 5 1 2 1.331026062025 124.51030825 349.01549143 H 24 5 1 1.093695089315 115.60762797 9.13225170 C 4 1 2 1.336371091054 110.86809927 158.18187739 C 26 4 1 1.388024780217 122.06012851 179.18705409 H 27 26 4 1.091781886471 120.35012553 180.17900371 C 27 26 4 1.392693224594 118.35559382 0.30577912 H 29 27 26 1.093676604498 120.11342669 179.88366800 C 29 27 26 1.390258013841 119.18351303 359.82769699 H 31 29 27 1.092150890093 121.45625478 180.12000843 C 4 1 2 1.327212859199 129.28777261 337.31796268 H 33 4 1 1.093304429229 116.19607917 0.72104082 C 6 1 2 1.336149244677 114.64599486 180.83356192 C 35 6 1 1.392302016005 121.37392044 190.67849790 H 36 35 6 1.092852622209 120.06303848 178.93407708 C 36 35 6 1.389775765468 118.86652452 358.59948494 H 38 36 35 1.093640342092 120.17135086 180.14532307 C 38 36 35 1.391978190118 119.13965362 0.57813496 H 40 38 36 1.092319509825 121.49458681 179.94185032 C 6 1 2 1.331066136999 124.51956980 11.14156732 H 42 6 1 1.093745155663 115.61832075 349.75650052 C 7 1 2 1.480632091750 99.64570607 153.82724346 H 44 7 1 1.101336242438 112.15717031 180.00110217 C 7 1 2 1.472840933525 109.34931870 35.18486400 H 46 7 1 1.101278584110 108.46798898 89.67282975 H 46 7 1 1.101174488603 110.84058991 205.81593075 C 7 1 2 1.473291235042 109.36276972 272.39473022 H 49 7 1 1.101401251443 108.48166630 270.00503636 H 49 7 1 1.101357283362 110.83198507 153.89078448 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.150394730072 0.00000000 0.00000000 N 1 2 0 4.218280518995 104.15930883 0.00000000 N 1 2 3 4.217716065097 103.96442171 276.73988034 N 1 2 3 4.123804126794 101.32170230 182.84351427 N 1 2 3 4.129933536301 101.47930654 93.42715180 N 1 2 3 4.145683426806 179.65305832 164.58276853 C 3 1 2 2.525055394658 110.84882661 201.80415780 C 8 3 1 2.622624466435 122.06871876 181.48073555 H 9 8 3 2.063298495046 120.39530484 179.82994956 C 9 8 3 2.631818739981 118.34012197 359.88712913 H 11 9 8 2.066873077256 120.12156489 179.95296267 C 11 9 8 2.627119640847 119.20275570 0.09454575 H 13 11 9 2.063700344701 121.45250200 179.88966571 C 3 1 2 2.508276766672 129.28370771 23.60762869 H 15 3 1 2.066061182869 116.19282456 358.33122269 C 5 1 2 2.525072409153 114.78735600 178.21503478 C 17 5 1 2.630765158063 121.35199473 170.29226832 H 18 17 5 2.065000017285 120.06542504 180.97745442 C 18 17 5 2.626127157622 118.86817295 1.51735715 H 20 18 17 2.066916432363 120.15985588 179.63009115 C 20 18 17 2.630416452730 119.15516084 359.32453139 H 22 20 18 2.064354451621 121.50768895 180.02326286 C 5 1 2 2.515274734338 124.51030825 349.01549143 H 24 5 1 2.066784192820 115.60762797 9.13225170 C 4 1 2 2.525375375381 110.86809927 158.18187739 C 26 4 1 2.622986701707 122.06012851 179.18705409 H 27 26 4 2.063168763407 120.35012553 180.17900371 C 27 26 4 2.631808783051 118.35559382 0.30577912 H 29 27 26 2.066749261578 120.11342669 179.88366800 C 29 27 26 2.627206901650 119.18351303 359.82769699 H 31 29 27 2.063866079194 121.45625478 180.12000843 C 4 1 2 2.508068825305 129.28777261 337.31796268 H 33 4 1 2.066045952247 116.19607917 0.72104082 C 6 1 2 2.524956146485 114.64599486 180.83356192 C 35 6 1 2.631069505957 121.37392044 190.67849790 H 36 35 6 2.065192160713 120.06303848 178.93407708 C 36 35 6 2.626295584296 118.86652452 358.59948494 H 38 36 35 2.066680735562 120.17135086 180.14532307 C 38 36 35 2.630457563715 119.13965362 0.57813496 H 40 38 36 2.064184724309 121.49458681 179.94185032 C 6 1 2 2.515350465064 124.51956980 11.14156732 H 42 6 1 2.066878804506 115.61832075 349.75650052 C 7 1 2 2.797989158503 99.64570607 153.82724346 H 44 7 1 2.081223879570 112.15717031 180.00110217 C 7 1 2 2.783266003191 109.34931870 35.18486400 H 46 7 1 2.081114921120 108.46798898 89.67282975 H 46 7 1 2.080918209120 110.84058991 205.81593075 C 7 1 2 2.784116949735 109.36276972 272.39473022 H 49 7 1 2.081346728786 108.48166630 270.00503636 H 49 7 1 2.081263641154 110.83198507 153.89078448 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 519 # of primitive gaussian functions ... 1023 # of contracted shells ... 264 # of contracted basis functions ... 614 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 899 # of primitive gaussian functions ... 2473 # of contracted shells ... 563 # of contracted aux-basis functions ... 1741 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.008 sec) 27684 of 34980 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.006 sec) Storage of shell pair data ... done ( 0.029 sec) Shell pair data done in ( 0.043 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.210 sec ( 0.020 min) One electron matrix time ... 0.375 sec ( 0.006 min) = 31.0% Schwartz matrix evaluation time ... 0.488 sec ( 0.008 min) = 40.4% Two index repulsion integral time ... 0.094 sec ( 0.002 min) = 7.8% Cholesky decomposition of V ... 0.180 sec ( 0.003 min) = 14.9% 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 .... 1741 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 028_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 5 Number of Electrons NEL .... 226 Basis Dimension Dim .... 614 Nuclear Repulsion ENuc .... 3579.7057159360 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.371e-04 Time for diagonalization ... 0.084 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.071 sec Total time needed ... 0.156 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) ... 67900 ( 0.0 sec) # of grid points (after weights+screening) ... 59270 ( 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 ... 59270 Total number of batches ... 956 Average number of points per batch ... 61 Average number of grid points per atom ... 1162 Average number of shells per batch ... 167.46 (63.43%) Average number of basis functions per batch ... 398.34 (64.88%) Average number of large shells per batch ... 115.11 (68.74%) Average number of large basis fcns per batch ... 277.41 (69.64%) Maximum spatial batch extension ... 16.99, 12.24, 14.29 au Average spatial batch extension ... 0.14, 0.14, 0.13 au Time for grid setup = 0.308 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 227.010689500 EX = -189.145560815 EC = -8.051401317 EX+EC = -197.196962132 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 24536 ( 0.0 sec) # of grid points (after weights+screening) ... 21832 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 21832 Total number of batches ... 363 Average number of points per batch ... 60 Average number of grid points per atom ... 428 Average number of shells per batch ... 176.79 (66.97%) Average number of basis functions per batch ... 425.54 (69.31%) Average number of large shells per batch ... 123.54 (69.88%) Average number of large basis fcns per batch ... 300.12 (70.53%) Maximum spatial batch extension ... 8.20, 7.25, 15.01 au Average spatial batch extension ... 0.17, 0.16, 0.21 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) ... 30908 ( 0.0 sec) # of grid points (after weights+screening) ... 27379 ( 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 ... 27379 Total number of batches ... 448 Average number of points per batch ... 61 Average number of grid points per atom ... 537 Average number of shells per batch ... 174.00 (65.91%) Average number of basis functions per batch ... 417.10 (67.93%) Average number of large shells per batch ... 121.03 (69.56%) Average number of large basis fcns per batch ... 293.17 (70.29%) Maximum spatial batch extension ... 9.42, 7.10, 16.63 au Average spatial batch extension ... 0.18, 0.15, 0.21 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) ... 59158 ( 0.0 sec) # of grid points (after weights+screening) ... 51815 ( 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 ... 51815 Total number of batches ... 834 Average number of points per batch ... 62 Average number of grid points per atom ... 1016 Average number of shells per batch ... 169.04 (64.03%) Average number of basis functions per batch ... 403.00 (65.64%) Average number of large shells per batch ... 116.72 (69.05%) Average number of large basis fcns per batch ... 280.72 (69.66%) Maximum spatial batch extension ... 14.86, 12.55, 14.01 au Average spatial batch extension ... 0.15, 0.15, 0.14 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 = 1.061 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 Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1797 GEPOL Volume ... 3173.2998 GEPOL Surface-area ... 1403.2027 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.5s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2383.9728502051 0.000000000000 0.09233230 0.00044257 0.5208749 0.158694023 1 -2384.7677394032 -0.794889198142 0.07318643 0.00060252 0.3884390 0.117714572 2 -2385.4443162959 -0.676576892708 0.04552323 0.00051643 0.1135858 0.042820140 3 -2385.4558992464 -0.011582950517 0.09742334 0.00064580 0.0958495 0.049275623 4 -2385.5453100765 -0.089410830101 0.05290299 0.00022988 0.0876548 0.018292069 5 -2385.5864983837 -0.041188307132 0.01787853 0.00009695 0.0677676 0.012495085 6 -2385.5917335666 -0.005235182910 0.05613502 0.00051042 0.0726071 0.012563422 7 -2385.6650791619 -0.073345595336 0.01798607 0.00029324 0.0623706 0.013248376 8 -2385.6833979168 -0.018318754914 0.07036115 0.00046328 0.0269509 0.010271331 9 -2385.6687101199 0.014687796939 0.02312233 0.00025011 0.0782606 0.024072169 10 -2385.7078128907 -0.039102770835 0.01605901 0.00016311 0.0125321 0.005660172 11 -2385.7108149978 -0.003002107120 0.01322130 0.00007779 0.0115957 0.005476623 12 -2385.7147395899 -0.003924592056 0.01736117 0.00009842 0.0099484 0.002019578 13 -2385.7125968020 0.002142787889 0.01571890 0.00009071 0.0072322 0.002217069 14 -2385.7121513793 0.000445422686 0.00543309 0.00007495 0.0037578 0.002219888 15 -2385.7125134567 -0.000362077404 0.00738351 0.00005396 0.0093802 0.003060515 16 -2385.7128460992 -0.000332642447 0.00912571 0.00005443 0.0065664 0.002543588 17 -2385.7133301124 -0.000484013235 0.00455423 0.00003695 0.0047707 0.001582659 18 -2385.7137568599 -0.000426747532 0.00708791 0.00003563 0.0026765 0.000563748 19 -2385.7139530755 -0.000196215562 0.00289295 0.00001555 0.0030020 0.000536654 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 20 -2385.7077027223 0.006250353181 0.00119380 0.00000648 0.0031314 0.000520193 21 -2385.7077426460 -0.000039923704 0.00247739 0.00001270 0.0031963 0.000468146 22 -2385.7078162606 -0.000073614587 0.00072915 0.00000869 0.0033072 0.000431469 23 -2385.7077831237 0.000033136908 0.01950783 0.00009572 0.0030679 0.000748803 24 -2385.7074358546 0.000347269062 0.00160891 0.00000832 0.0024069 0.000450337 25 -2385.7073874691 0.000048385537 0.01407191 0.00006682 0.0023246 0.000499393 26 -2385.7076703644 -0.000282895337 0.01897925 0.00009113 0.0031472 0.000689614 27 -2385.7072426053 0.000427759144 0.00619470 0.00003449 0.0024735 0.001012325 28 -2385.7071914705 0.000051134756 0.01627018 0.00007625 0.0018874 0.000972882 29 -2385.7074679260 -0.000276455468 0.01491954 0.00006319 0.0036412 0.001099473 30 -2385.7073597434 0.000108182575 0.00114989 0.00000802 0.0021134 0.000534341 31 -2385.7073825737 -0.000022830287 0.00573607 0.00002890 0.0020941 0.000486126 32 -2385.7074681057 -0.000085531974 0.00236962 0.00001361 0.0023871 0.000580143 33 -2385.7074739421 -0.000005836389 0.00373438 0.00002427 0.0023465 0.000743204 34 -2385.7075295839 -0.000055641796 0.00561807 0.00002589 0.0021350 0.000683156 35 -2385.7075660943 -0.000036510432 0.00356414 0.00002240 0.0022680 0.000914605 36 -2385.7075619373 0.000004156961 0.00660828 0.00004142 0.0024828 0.000621504 37 -2385.7076959216 -0.000133984248 0.00699938 0.00003667 0.0027438 0.001005703 38 -2385.7078782388 -0.000182317242 0.00413128 0.00001705 0.0032647 0.000621642 39 -2385.7077542428 0.000123996054 0.02488343 0.00010740 0.0033242 0.000903733 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 40 -2385.7072832324 0.000471010374 0.00133238 0.00000682 0.0019466 0.001187356 41 -2385.7073737159 -0.000090483444 0.00248173 0.00001123 0.0020376 0.000801626 42 -2385.7074456862 -0.000071970334 0.00408913 0.00001900 0.0021073 0.000619730 43 -2385.7075454507 -0.000099764546 0.00648851 0.00004445 0.0022541 0.000486522 44 -2385.7073384082 0.000207042531 0.00341458 0.00002117 0.0020681 0.000831749 45 -2385.7073970057 -0.000058597544 0.00742334 0.00004099 0.0020205 0.000288856 46 -2385.7075287227 -0.000131716978 0.00195508 0.00000906 0.0024676 0.000416970 47 -2385.7074781213 0.000050601385 0.00820378 0.00004258 0.0024865 0.000748620 48 -2385.7073236404 0.000154480894 0.01806782 0.00009046 0.0018688 0.000703889 49 -2385.7071894611 0.000134179308 0.00217228 0.00001498 0.0013343 0.000552977 50 -2385.7072117652 -0.000022304096 0.00595177 0.00003120 0.0015999 0.000399802 51 -2385.7072673533 -0.000055588045 0.00415947 0.00002206 0.0018551 0.000627270 52 -2385.7073111397 -0.000043786465 0.00157897 0.00001060 0.0018527 0.000635635 53 -2385.7073116636 -0.000000523863 0.01743802 0.00009972 0.0024359 0.000825792 54 -2385.7072253303 0.000086333292 0.00283962 0.00001202 0.0024709 0.000829574 55 -2385.7072573460 -0.000032015688 0.00993408 0.00006300 0.0025641 0.000690248 56 -2385.7071897425 0.000067603541 0.02406663 0.00010546 0.0042881 0.001546483 57 -2385.7076115387 -0.000421796196 0.01622931 0.00007840 0.0029483 0.000765701 58 -2385.7074133756 0.000198163104 0.00484950 0.00002790 0.0032971 0.001431394 59 -2385.7076694993 -0.000256123736 0.00991687 0.00005367 0.0045671 0.000952571 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 60 -2385.7074078895 0.000261609747 0.00138950 0.00001024 0.0039131 0.001679031 61 -2385.7076333279 -0.000225438345 0.00314888 0.00001851 0.0040712 0.001032568 62 -2385.7078618159 -0.000228487967 0.00332509 0.00002338 0.0047639 0.000746811 63 -2385.7080209138 -0.000159097909 0.02598206 0.00013369 0.0056032 0.001070597 64 -2385.7072677399 0.000753173897 0.00136425 0.00001293 0.0016660 0.000785958 65 -2385.7073522778 -0.000084537922 0.00528295 0.00003049 0.0017165 0.000227111 66 -2385.7074384766 -0.000086198847 0.00762235 0.00003568 0.0020536 0.000263303 67 -2385.7073018394 0.000136637253 0.00837218 0.00004744 0.0017854 0.000681971 68 -2385.7071778787 0.000123960636 0.00784678 0.00004785 0.0030580 0.000947106 69 -2385.7071796661 -0.000001787321 0.00088968 0.00000850 0.0009060 0.000352262 70 -2385.7071931303 -0.000013464283 0.00075956 0.00000834 0.0010732 0.000341185 71 -2385.7072073921 -0.000014261704 0.00832108 0.00004584 0.0012252 0.000418720 72 -2385.7072777610 -0.000070368941 0.00205095 0.00001262 0.0012260 0.000278545 73 -2385.7072713466 0.000006414405 0.00039008 0.00000333 0.0015379 0.000620092 74 -2385.7072843104 -0.000012963814 0.00353921 0.00002207 0.0015642 0.000498017 75 -2385.7073179177 -0.000033607310 0.00229130 0.00001584 0.0014928 0.000529809 76 -2385.7073473997 -0.000029481976 0.00043847 0.00000273 0.0015590 0.000570227 77 -2385.7073612946 -0.000013894876 0.01863920 0.00011650 0.0015855 0.000497190 78 -2385.7071471644 0.000214130187 0.00312562 0.00001908 0.0023240 0.001310009 79 -2385.7072985812 -0.000151416841 0.02578681 0.00014181 0.0026830 0.000660866 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 80 -2385.7074194684 -0.000120887160 0.00082271 0.00000605 0.0022303 0.000823301 81 -2385.7074823326 -0.000062864229 0.00191075 0.00001217 0.0024033 0.000580379 82 -2385.7075719696 -0.000089636955 0.00106446 0.00001178 0.0028280 0.000424244 83 -2385.7075818643 -0.000009894752 0.01503751 0.00007916 0.0031541 0.000851259 84 -2385.7073329052 0.000248959078 0.00121874 0.00000802 0.0016375 0.000469526 85 -2385.7073681543 -0.000035249074 0.00616146 0.00003286 0.0016948 0.000220937 86 -2385.7074581632 -0.000090008938 0.01373729 0.00006632 0.0020171 0.000255057 87 -2385.7072323844 0.000225778882 0.01944485 0.00010578 0.0020107 0.000889942 88 -2385.7071590376 0.000073346791 0.00162661 0.00001460 0.0003996 0.000258201 89 -2385.7071668979 -0.000007860352 0.00264474 0.00001332 0.0005395 0.000320889 90 -2385.7071766591 -0.000009761155 0.00108567 0.00000553 0.0003693 0.000114396 91 -2385.7071821200 -0.000005460882 0.00236486 0.00001378 0.0003507 0.000099668 *** 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 92 -2385.70719373 -0.0000116070 0.000319 0.000319 0.002320 0.000010 *** Restarting incremental Fock matrix formation *** 93 -2385.71355325 -0.0063595234 0.000415 0.006141 0.002390 0.000025 94 -2385.71352846 0.0000247928 0.002552 0.006761 0.002565 0.000026 95 -2385.71358972 -0.0000612665 0.001033 0.088429 0.033906 0.000228 96 -2385.71448238 -0.0008926586 0.008950 0.056917 0.021881 0.000124 97 -2385.71333736 0.0011450188 0.007707 0.343508 0.111681 0.000757 98 -2385.65857826 0.0547591039 0.027794 0.397427 0.124379 0.000821 99 -2385.71344789 -0.0548696286 0.002705 0.019454 0.011893 0.000078 100 -2385.71321936 0.0002285311 0.004547 0.010005 0.002889 0.000037 101 -2385.71357938 -0.0003600199 0.002027 0.012147 0.004426 0.000041 102 -2385.71358189 -0.0000025119 0.001800 0.010692 0.005184 0.000027 103 -2385.71364111 -0.0000592159 0.001005 0.036288 0.018413 0.000085 104 -2385.71374707 -0.0001059605 0.002720 0.286857 0.099336 0.000552 105 -2385.71192619 0.0018208711 0.023162 0.229825 0.078973 0.000447 106 -2385.71405101 -0.0021248113 0.004363 0.059911 0.020975 0.000114 107 -2385.71453376 -0.0004827542 0.005210 2.373072 0.441691 0.001801 108 -2385.62832176 0.0862120029 0.036121 1.830356 0.483675 0.001827 109 -2385.70898834 -0.0806665802 0.012459 5.911108 0.193655 0.001974 ****Warning: large step in SOSCF, scaling down*** 110 -2385.15241222 0.5565761217 0.177104 32.259978 3.102241 0.015080 111 -2373.13435911 12.0180531026 0.631301 26.714640 2.632401 0.012940 112 -2383.35747690 -10.2231177822 0.355228 5.746115 0.784388 0.005006 *** Restarting incremental Fock matrix formation *** ****Warning: large step in SOSCF, scaling down*** 113 -2380.21134668 3.1461302144 0.532598 26.668330 2.273402 0.022551 114 -2367.75398058 12.4573661048 0.541120 5.716663 1.306898 0.009887 ****Warning: large step in SOSCF, scaling down*** 115 -2375.93077746 -8.1767968817 0.622197 51.039281 11.430228 0.094576 116 -2344.90054792 31.0302295389 1.408021 21.818107 6.054104 0.052761 ****Warning: large step in SOSCF, scaling down*** 117 -2352.86276345 -7.9622155300 1.103018 28.649771 11.889965 0.088264 ****Warning: large step in SOSCF, scaling down*** 118 -2357.83747074 -4.9747072952 0.903700 36.663698 4.964706 0.060310 [file orca_scf/scf2.cpp, line 1476, Process 4]: ************************************************************ * SERIOUS PROBLEM IN SOSCF * * ------------------------ * * HUGE, UNRELIABLE STEP WAS ABOUT TO BE TAKEN * * ABORTING THE RUN * ************************************************************ [file orca_scf/scf2.cpp, line 1476, Process 0]: [file orca_scf/scf2.cpp, line 1476, Process 5]: [file orca_scf/scf2.cpp, line 1476, Process 6]: [file orca_scf/scf2.cpp, line 1476, Process 7]: [file orca_scf/scf2.cpp, line 1476, Process 9]: [file orca_scf/scf2.cpp, line 1476, Process 10]: [file orca_scf/scf2.cpp, line 1476, Process 11]: [file orca_scf/scf2.cpp, line 1476, Process 12]: [file orca_scf/scf2.cpp, line 1476, Process 13]: [file orca_scf/scf2.cpp, line 1476, Process 14]: [file orca_scf/scf2.cpp, line 1476, Process 15]: [file orca_scf/scf2.cpp, line 1476, Process 1]: [file orca_scf/scf2.cpp, line 1476, Process 2]: [file orca_scf/scf2.cpp, line 1476, Process 3]: [file orca_scf/scf2.cpp, line 1476, Process 8]: ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- ORCA finished by error termination in SCF Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scf_mpi 028_Freq_O-.gbw b 028_Freq_O- [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 028_Freq_O-.inp | 1> #Calculationg Frequencies for [MnIV(O)(N4Py)]2++e- Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS TightSCF Pal16 KeepDens | 3> | 4> %MOInp "028_Opt_O-.gbw" | 5> | 6> %MaxCore 2400 | 7> | 8> %SCF | 9> MaxIter 500 | 10> end | 11> | 12> #SOSCF issues seem more prevalent than I expected for Freq calculations | 13> * xyz 1 5 | 14> Mn -0.00633443657554 -0.0017288850282 0.29829750323595 newGTO "def2-TZVPP" end | 15> O -0.03184904031544 -0.02139203529699 1.96510335624557 newGTO "def2-TZVP" end | 16> N 2.16558728189729 0.05456932844892 -0.21393618626287 newGTO "def2-TZVP" end | 17> N 0.20607675012696 2.16074704561682 -0.21164632631603 newGTO "def2-TZVP" end | 18> N -2.1385390361739 0.06020886398112 -0.16209923940214 newGTO "def2-TZVP" end | 19> N -0.07802964974107 -2.13675189863062 -0.16300632411385 newGTO "def2-TZVP" end | 20> N 0.01452121928601 0.02032056995583 -1.89529372818841 newGTO "def2-TZVP" end | 21> C 2.35124212385778 0.53694924327185 -1.44612004146203 | 22> C 3.61353863739852 0.64490681936839 -2.01271810823105 | 23> H 3.73348336843359 1.0406097891273 -3.02324768100743 | 24> C 4.71261974717919 0.23610849607632 -1.26137681494136 | 25> H 5.72068477888574 0.30766467595179 -1.67965476179586 | 26> C 4.51019962356613 -0.26420707780978 0.01979427939709 | 27> H 5.34514364592941 -0.59680988657568 0.64015373641147 | 28> C 3.20907002400896 -0.34099247838202 0.50471581357762 | 29> H 2.98839798738575 -0.72971652869153 1.50247814169421 | 30> C -2.42878603468448 0.1215744123172 -1.46496153698735 | 31> C -3.73372366656224 -0.03362649483055 -1.92442526081076 | 32> H -3.94504719630006 0.00450637882409 -2.99586955519324 | 33> C -4.75263379142241 -0.22469597139864 -0.99892887282713 | 34> H -5.78634736629722 -0.34291712446762 -1.33624478839964 | 35> C -4.43814932780263 -0.26950422772931 0.35629600134824 | 36> H -5.20843228273236 -0.41816196203854 1.11650859144573 | 37> C -3.10830623797732 -0.1341199287184 0.7286410551975 | 38> H -2.7881142581764 -0.18101026418914 1.77336462672372 | 39> C 0.70420494930178 2.31292931032258 -1.44233578694392 | 40> C 0.91602085732663 3.56544074056383 -2.00176579035771 | 41> H 1.32180924744383 3.65731728113166 -3.01116272485199 | 42> C 0.60112118268066 4.69037867483446 -1.24351302460133 | 43> H 0.75833980333451 5.6912862227975 -1.65533203943285 | 44> C 0.0858575079124 4.5224376800861 0.03676683261639 | 45> H -0.17561872892696 5.37837311273358 0.66270475241207 | 46> C -0.1007655081174 3.22925421209994 0.51336004424411 | 47> H -0.50712871244179 3.03596378538964 1.50976474720666 | 48> C -0.05160158138971 -2.42621082764212 -1.46715734668332 | 49> C -0.31002880517621 -3.71392546901768 -1.92923015065038 | 50> H -0.29982634394035 -3.92301685259467 -3.00184543907771 | 51> C -0.57151488647381 -4.71848283317254 -1.00512722905965 | 52> H -0.77491547192958 -5.7380730490991 -1.34441057859891 | 53> C -0.57944558036241 -4.40629448156871 0.35136782031657 | 54> H -0.78130020695783 -5.16537145297538 1.11045857427644 | 55> C -0.33850242260349 -3.09227388585374 0.72630168079521 | 56> H -0.35183760777475 -2.77367943414977 1.77253215909153 | 57> C 1.08579238034717 1.01666687673166 -2.1232049555862 | 58> H 1.27071413993583 1.18993291589513 -3.19499054114496 | 59> C -1.29908982042643 0.46485615896427 -2.39135275886592 | 60> H -1.28179915399106 1.56155940027481 -2.49013308672419 | 61> H -1.49075593499057 0.06965384958502 -3.40113713661126 | 62> C 0.3636818084609 -1.32131734017451 -2.39397364990009 | 63> H 1.45838564376106 -1.38047673252862 -2.49984336207575 | 64> H -0.05000935535602 -1.48458145080968 -3.40154117457202 | 65> * | 66> | 67> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.006334 -0.001729 0.298298 O -0.031849 -0.021392 1.965103 N 2.165587 0.054569 -0.213936 N 0.206077 2.160747 -0.211646 N -2.138539 0.060209 -0.162099 N -0.078030 -2.136752 -0.163006 N 0.014521 0.020321 -1.895294 C 2.351242 0.536949 -1.446120 C 3.613539 0.644907 -2.012718 H 3.733483 1.040610 -3.023248 C 4.712620 0.236108 -1.261377 H 5.720685 0.307665 -1.679655 C 4.510200 -0.264207 0.019794 H 5.345144 -0.596810 0.640154 C 3.209070 -0.340992 0.504716 H 2.988398 -0.729717 1.502478 C -2.428786 0.121574 -1.464962 C -3.733724 -0.033626 -1.924425 H -3.945047 0.004506 -2.995870 C -4.752634 -0.224696 -0.998929 H -5.786347 -0.342917 -1.336245 C -4.438149 -0.269504 0.356296 H -5.208432 -0.418162 1.116509 C -3.108306 -0.134120 0.728641 H -2.788114 -0.181010 1.773365 C 0.704205 2.312929 -1.442336 C 0.916021 3.565441 -2.001766 H 1.321809 3.657317 -3.011163 C 0.601121 4.690379 -1.243513 H 0.758340 5.691286 -1.655332 C 0.085858 4.522438 0.036767 H -0.175619 5.378373 0.662705 C -0.100766 3.229254 0.513360 H -0.507129 3.035964 1.509765 C -0.051602 -2.426211 -1.467157 C -0.310029 -3.713925 -1.929230 H -0.299826 -3.923017 -3.001845 C -0.571515 -4.718483 -1.005127 H -0.774915 -5.738073 -1.344411 C -0.579446 -4.406294 0.351368 H -0.781300 -5.165371 1.110459 C -0.338502 -3.092274 0.726302 H -0.351838 -2.773679 1.772532 C 1.085792 1.016667 -2.123205 H 1.270714 1.189933 -3.194991 C -1.299090 0.464856 -2.391353 H -1.281799 1.561559 -2.490133 H -1.490756 0.069654 -3.401137 C 0.363682 -1.321317 -2.393974 H 1.458386 -1.380477 -2.499843 H -0.050009 -1.484581 -3.401541 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.011970 -0.003267 0.563701 1 O 8.0000 0 15.999 -0.060186 -0.040425 3.713507 2 N 7.0000 0 14.007 4.092367 0.103121 -0.404281 3 N 7.0000 0 14.007 0.389429 4.083220 -0.399954 4 N 7.0000 0 14.007 -4.041253 0.113778 -0.306323 5 N 7.0000 0 14.007 -0.147455 -4.037876 -0.308037 6 N 7.0000 0 14.007 0.027441 0.038400 -3.581586 7 C 6.0000 0 12.011 4.443204 1.014687 -2.732771 8 C 6.0000 0 12.011 6.828598 1.218697 -3.803486 9 H 1.0000 0 1.008 7.055261 1.966468 -5.713110 10 C 6.0000 0 12.011 8.905561 0.446180 -2.383657 11 H 1.0000 0 1.008 10.810528 0.581402 -3.174087 12 C 6.0000 0 12.011 8.523042 -0.499279 0.037406 13 H 1.0000 0 1.008 10.100858 -1.127807 1.209715 14 C 6.0000 0 12.011 6.064263 -0.644382 0.953775 15 H 1.0000 0 1.008 5.647254 -1.378964 2.839272 16 C 6.0000 0 12.011 -4.589740 0.229742 -2.768376 17 C 6.0000 0 12.011 -7.055715 -0.063545 -3.636637 18 H 1.0000 0 1.008 -7.455059 0.008516 -5.661373 19 C 6.0000 0 12.011 -8.981176 -0.424614 -1.887702 20 H 1.0000 0 1.008 -10.934612 -0.648019 -2.525137 21 C 6.0000 0 12.011 -8.386887 -0.509289 0.673302 22 H 1.0000 0 1.008 -9.842511 -0.790212 2.109895 23 C 6.0000 0 12.011 -5.873848 -0.253450 1.376932 24 H 1.0000 0 1.008 -5.268772 -0.342060 3.351173 25 C 6.0000 0 12.011 1.330754 4.370803 -2.725620 26 C 6.0000 0 12.011 1.731029 6.737707 -3.782789 27 H 1.0000 0 1.008 2.497857 6.911328 -5.690273 28 C 6.0000 0 12.011 1.135954 8.863531 -2.349899 29 H 1.0000 0 1.008 1.433055 10.754972 -3.128124 30 C 6.0000 0 12.011 0.162247 8.546169 0.069479 31 H 1.0000 0 1.008 -0.331871 10.163652 1.252330 32 C 6.0000 0 12.011 -0.190419 6.102406 0.970110 33 H 1.0000 0 1.008 -0.958334 5.737140 2.853042 34 C 6.0000 0 12.011 -0.097513 -4.584874 -2.772526 35 C 6.0000 0 12.011 -0.585870 -7.018302 -3.645717 36 H 1.0000 0 1.008 -0.566590 -7.413427 -5.672666 37 C 6.0000 0 12.011 -1.080007 -8.916640 -1.899415 38 H 1.0000 0 1.008 -1.464378 -10.843387 -2.540568 39 C 6.0000 0 12.011 -1.094993 -8.326690 0.663989 40 H 1.0000 0 1.008 -1.476443 -9.761137 2.098463 41 C 6.0000 0 12.011 -0.639677 -5.843551 1.372511 42 H 1.0000 0 1.008 -0.664877 -5.241495 3.349600 43 C 6.0000 0 12.011 2.051850 1.921222 -4.012276 44 H 1.0000 0 1.008 2.401302 2.248647 -6.037657 45 C 6.0000 0 12.011 -2.454924 0.878451 -4.519002 46 H 1.0000 0 1.008 -2.422249 2.950920 -4.705670 47 H 1.0000 0 1.008 -2.817120 0.131627 -6.427218 48 C 6.0000 0 12.011 0.687259 -2.496928 -4.523955 49 H 1.0000 0 1.008 2.755949 -2.608723 -4.724019 50 H 1.0000 0 1.008 -0.094504 -2.805452 -6.427981 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.667117088302 0.00000000 0.00000000 N 1 2 0 2.232217908868 104.15930883 0.00000000 N 1 2 3 2.231919212730 103.96442171 276.73988034 N 1 2 3 2.182223155393 101.32170230 182.84351427 N 1 2 3 2.185466699204 101.47930654 93.42715180 N 1 2 3 2.193801182293 179.65305832 164.58276853 C 3 1 2 1.336201764548 110.84882661 201.80415780 C 8 3 1 1.387833093567 122.06871876 181.48073555 H 9 8 3 1.091850537498 120.39530484 179.82994956 C 9 8 3 1.392698493575 118.34012197 359.88712913 H 11 9 8 1.093742124933 120.12156489 179.95296267 C 11 9 8 1.390211837414 119.20275570 0.09454575 H 13 11 9 1.092063187177 121.45250200 179.88966571 C 3 1 2 1.327322897031 129.28370771 23.60762869 H 15 3 1 1.093312488928 116.19282456 358.33122269 C 5 1 2 1.336210768231 114.78735600 178.21503478 C 17 5 1 1.392140962036 121.35199473 170.29226832 H 18 17 5 1.092750944286 120.06542504 180.97745442 C 18 17 5 1.389686637911 118.86817295 1.51735715 H 20 18 17 1.093765067467 120.15985588 179.63009115 C 20 18 17 1.391956435122 119.15516084 359.32453139 H 22 20 18 1.092409325650 121.50768895 180.02326286 C 5 1 2 1.331026062025 124.51030825 349.01549143 H 24 5 1 1.093695089315 115.60762797 9.13225170 C 4 1 2 1.336371091054 110.86809927 158.18187739 C 26 4 1 1.388024780217 122.06012851 179.18705409 H 27 26 4 1.091781886471 120.35012553 180.17900371 C 27 26 4 1.392693224594 118.35559382 0.30577912 H 29 27 26 1.093676604498 120.11342669 179.88366800 C 29 27 26 1.390258013841 119.18351303 359.82769699 H 31 29 27 1.092150890093 121.45625478 180.12000843 C 4 1 2 1.327212859199 129.28777261 337.31796268 H 33 4 1 1.093304429229 116.19607917 0.72104082 C 6 1 2 1.336149244677 114.64599486 180.83356192 C 35 6 1 1.392302016005 121.37392044 190.67849790 H 36 35 6 1.092852622209 120.06303848 178.93407708 C 36 35 6 1.389775765468 118.86652452 358.59948494 H 38 36 35 1.093640342092 120.17135086 180.14532307 C 38 36 35 1.391978190118 119.13965362 0.57813496 H 40 38 36 1.092319509825 121.49458681 179.94185032 C 6 1 2 1.331066136999 124.51956980 11.14156732 H 42 6 1 1.093745155663 115.61832075 349.75650052 C 7 1 2 1.480632091750 99.64570607 153.82724346 H 44 7 1 1.101336242438 112.15717031 180.00110217 C 7 1 2 1.472840933525 109.34931870 35.18486400 H 46 7 1 1.101278584110 108.46798898 89.67282975 H 46 7 1 1.101174488603 110.84058991 205.81593075 C 7 1 2 1.473291235042 109.36276972 272.39473022 H 49 7 1 1.101401251443 108.48166630 270.00503636 H 49 7 1 1.101357283362 110.83198507 153.89078448 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.150394730072 0.00000000 0.00000000 N 1 2 0 4.218280518995 104.15930883 0.00000000 N 1 2 3 4.217716065097 103.96442171 276.73988034 N 1 2 3 4.123804126794 101.32170230 182.84351427 N 1 2 3 4.129933536301 101.47930654 93.42715180 N 1 2 3 4.145683426806 179.65305832 164.58276853 C 3 1 2 2.525055394658 110.84882661 201.80415780 C 8 3 1 2.622624466435 122.06871876 181.48073555 H 9 8 3 2.063298495046 120.39530484 179.82994956 C 9 8 3 2.631818739981 118.34012197 359.88712913 H 11 9 8 2.066873077256 120.12156489 179.95296267 C 11 9 8 2.627119640847 119.20275570 0.09454575 H 13 11 9 2.063700344701 121.45250200 179.88966571 C 3 1 2 2.508276766672 129.28370771 23.60762869 H 15 3 1 2.066061182869 116.19282456 358.33122269 C 5 1 2 2.525072409153 114.78735600 178.21503478 C 17 5 1 2.630765158063 121.35199473 170.29226832 H 18 17 5 2.065000017285 120.06542504 180.97745442 C 18 17 5 2.626127157622 118.86817295 1.51735715 H 20 18 17 2.066916432363 120.15985588 179.63009115 C 20 18 17 2.630416452730 119.15516084 359.32453139 H 22 20 18 2.064354451621 121.50768895 180.02326286 C 5 1 2 2.515274734338 124.51030825 349.01549143 H 24 5 1 2.066784192820 115.60762797 9.13225170 C 4 1 2 2.525375375381 110.86809927 158.18187739 C 26 4 1 2.622986701707 122.06012851 179.18705409 H 27 26 4 2.063168763407 120.35012553 180.17900371 C 27 26 4 2.631808783051 118.35559382 0.30577912 H 29 27 26 2.066749261578 120.11342669 179.88366800 C 29 27 26 2.627206901650 119.18351303 359.82769699 H 31 29 27 2.063866079194 121.45625478 180.12000843 C 4 1 2 2.508068825305 129.28777261 337.31796268 H 33 4 1 2.066045952247 116.19607917 0.72104082 C 6 1 2 2.524956146485 114.64599486 180.83356192 C 35 6 1 2.631069505957 121.37392044 190.67849790 H 36 35 6 2.065192160713 120.06303848 178.93407708 C 36 35 6 2.626295584296 118.86652452 358.59948494 H 38 36 35 2.066680735562 120.17135086 180.14532307 C 38 36 35 2.630457563715 119.13965362 0.57813496 H 40 38 36 2.064184724309 121.49458681 179.94185032 C 6 1 2 2.515350465064 124.51956980 11.14156732 H 42 6 1 2.066878804506 115.61832075 349.75650052 C 7 1 2 2.797989158503 99.64570607 153.82724346 H 44 7 1 2.081223879570 112.15717031 180.00110217 C 7 1 2 2.783266003191 109.34931870 35.18486400 H 46 7 1 2.081114921120 108.46798898 89.67282975 H 46 7 1 2.080918209120 110.84058991 205.81593075 C 7 1 2 2.784116949735 109.36276972 272.39473022 H 49 7 1 2.081346728786 108.48166630 270.00503636 H 49 7 1 2.081263641154 110.83198507 153.89078448 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 519 # of primitive gaussian functions ... 1023 # of contracted shells ... 264 # of contracted basis functions ... 614 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 899 # of primitive gaussian functions ... 2473 # of contracted shells ... 563 # of contracted aux-basis functions ... 1741 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 27684 of 34980 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.006 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 ... 1.545 sec ( 0.026 min) One electron matrix time ... 0.365 sec ( 0.006 min) = 23.7% Schwartz matrix evaluation time ... 0.496 sec ( 0.008 min) = 32.1% Two index repulsion integral time ... 0.114 sec ( 0.002 min) = 7.4% Cholesky decomposition of V ... 0.509 sec ( 0.008 min) = 32.9% 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 .... 1741 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 028_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 5 Number of Electrons NEL .... 226 Basis Dimension Dim .... 614 Nuclear Repulsion ENuc .... 3579.7057159360 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 .... off 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 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.371e-04 Time for diagonalization ... 0.532 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.075 sec Total time needed ... 0.610 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 028_Opt_O-.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 ( 0.5 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) ... 67900 ( 0.0 sec) # of grid points (after weights+screening) ... 59270 ( 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 ... 59270 Total number of batches ... 956 Average number of points per batch ... 61 Average number of grid points per atom ... 1162 Average number of shells per batch ... 167.46 (63.43%) Average number of basis functions per batch ... 398.34 (64.88%) Average number of large shells per batch ... 115.11 (68.74%) Average number of large basis fcns per batch ... 277.41 (69.64%) Maximum spatial batch extension ... 16.99, 12.24, 14.29 au Average spatial batch extension ... 0.14, 0.14, 0.13 au Time for grid setup = 0.279 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) ... 24536 ( 0.0 sec) # of grid points (after weights+screening) ... 21832 ( 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 ... 21832 Total number of batches ... 363 Average number of points per batch ... 60 Average number of grid points per atom ... 428 Average number of shells per batch ... 176.79 (66.97%) Average number of basis functions per batch ... 425.54 (69.31%) Average number of large shells per batch ... 123.54 (69.88%) Average number of large basis fcns per batch ... 300.12 (70.53%) Maximum spatial batch extension ... 8.20, 7.25, 15.01 au Average spatial batch extension ... 0.17, 0.16, 0.21 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) ... 30908 ( 0.0 sec) # of grid points (after weights+screening) ... 27379 ( 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 ... 27379 Total number of batches ... 448 Average number of points per batch ... 61 Average number of grid points per atom ... 537 Average number of shells per batch ... 174.00 (65.91%) Average number of basis functions per batch ... 417.10 (67.93%) Average number of large shells per batch ... 121.03 (69.56%) Average number of large basis fcns per batch ... 293.17 (70.29%) Maximum spatial batch extension ... 9.42, 7.10, 16.63 au Average spatial batch extension ... 0.18, 0.15, 0.21 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) ... 59158 ( 0.0 sec) # of grid points (after weights+screening) ... 51815 ( 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 ... 51815 Total number of batches ... 834 Average number of points per batch ... 62 Average number of grid points per atom ... 1016 Average number of shells per batch ... 169.04 (64.03%) Average number of basis functions per batch ... 403.00 (65.64%) Average number of large shells per batch ... 116.72 (69.05%) Average number of large basis fcns per batch ... 280.72 (69.66%) Maximum spatial batch extension ... 14.86, 12.55, 14.01 au Average spatial batch extension ... 0.15, 0.15, 0.14 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 = 1.272 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 Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1797 GEPOL Volume ... 3173.2998 GEPOL Surface-area ... 1403.2027 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.5s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2385.7962818185 0.000000000000 0.00000110 0.00000001 0.0000021 0.000002331 1 -2385.7962819362 -0.000000117670 0.00000181 0.00000002 0.0000018 0.000001765 2 -2385.7962820088 -0.000000072687 0.00000290 0.00000004 0.0000014 0.000001401 3 -2385.7962820501 -0.000000041212 0.00000480 0.00000006 0.0000009 0.000000815 4 -2385.7962820905 -0.000000040495 0.00000195 0.00000002 0.0000004 0.000000252 5 -2385.7962821160 -0.000000025436 0.00000124 0.00000001 0.0000002 0.000000204 6 -2385.7962821312 -0.000000015235 0.00000096 0.00000001 0.0000002 0.000000117 7 -2385.7962820986 0.000000032649 0.00000079 0.00000001 0.0000002 0.000000087 8 -2385.7962821924 -0.000000093870 0.00000201 0.00000002 0.0000002 0.000000087 **** Energy Check signals convergence **** *** KDIIS BlockDiag (57.275 sec) *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 9 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) ... 261086 ( 0.0 sec) # of grid points (after weights+screening) ... 222235 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.8 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 222235 Total number of batches ... 3492 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Average number of shells per batch ... 160.21 (60.69%) Average number of basis functions per batch ... 378.34 (61.62%) Average number of large shells per batch ... 107.17 (66.89%) Average number of large basis fcns per batch ... 256.71 (67.85%) Maximum spatial batch extension ... 10.53, 10.33, 12.06 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 1.5 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.000785672 Integrated number of electrons ... 226.000419335 Previous integrated no of electrons ... 226.010722136 Old exchange energy = -25.359302812 Eh New exchange energy = -25.359212205 Eh Exchange energy change after final integration = 0.000090608 Eh Total energy after final integration = -2385.795405907 Eh Final COS-X integration done in = 12.942 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2385.79540591 Eh -64920.79350 eV Components: Nuclear Repulsion : 3579.70571594 Eh 97408.74470 eV Electronic Energy : -5965.50112184 Eh -162329.53820 eV One Electron Energy: -10368.79743427 Eh -282149.32238 eV Two Electron Energy: 4403.29631243 Eh 119819.78418 eV CPCM Dielectric : -0.09476824 Eh -2.57877 eV Virial components: Potential Energy : -4761.17028438 Eh -129558.03004 eV Kinetic Energy : 2375.37487847 Eh 64637.23654 eV Virial Ratio : 2.00438690 DFT components: N(Alpha) : 115.000208744747 electrons N(Beta) : 111.000210590121 electrons N(Total) : 226.000419334868 electrons E(X) : -190.229589218546 Eh E(C) : -9.398158237135 Eh E(XC) : -199.627747455682 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03185058 Charge-correction : 0.00179114 Eh 0.04874 eV Free-energy (cav+disp) : 0.00634061 Eh 0.17254 eV Corrected G(solv) : -2385.78727416 Eh -64920.57223 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 6.3974e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7411e-17 Tolerance : 5.0000e-09 Last DIIS Error ... 9.2406e-08 Tolerance : 5.0000e-07 **** THE GBW FILE WAS UPDATED (028_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (028_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (028_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 6.051857 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.051857 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.792925 -6389.0403 1 1.0000 -27.144220 -738.6318 2 1.0000 -23.264120 -633.0489 3 1.0000 -23.257992 -632.8821 4 1.0000 -23.257974 -632.8816 5 1.0000 -18.862669 -513.2793 6 1.0000 -14.225556 -387.0970 7 1.0000 -14.198656 -386.3651 8 1.0000 -14.198587 -386.3632 9 1.0000 -14.195913 -386.2904 10 1.0000 -14.195698 -386.2846 11 1.0000 -10.120350 -275.3887 12 1.0000 -10.119185 -275.3570 13 1.0000 -10.119065 -275.3538 14 1.0000 -10.113871 -275.2124 15 1.0000 -10.113780 -275.2099 16 1.0000 -10.101726 -274.8819 17 1.0000 -10.101701 -274.8813 18 1.0000 -10.098490 -274.7939 19 1.0000 -10.098357 -274.7903 20 1.0000 -10.097316 -274.7619 21 1.0000 -10.097263 -274.7605 22 1.0000 -10.081499 -274.3315 23 1.0000 -10.081495 -274.3314 24 1.0000 -10.078110 -274.2393 25 1.0000 -10.077993 -274.2361 26 1.0000 -10.075312 -274.1632 27 1.0000 -10.075289 -274.1626 28 1.0000 -10.071145 -274.0498 29 1.0000 -10.071047 -274.0471 30 1.0000 -10.070257 -274.0256 31 1.0000 -10.070125 -274.0220 32 1.0000 -10.067351 -273.9465 33 1.0000 -10.067208 -273.9427 34 1.0000 -3.158623 -85.9505 35 1.0000 -2.040884 -55.5353 36 1.0000 -2.040676 -55.5296 37 1.0000 -2.039867 -55.5076 38 1.0000 -0.978300 -26.6209 39 1.0000 -0.954481 -25.9727 40 1.0000 -0.950199 -25.8562 41 1.0000 -0.947670 -25.7874 42 1.0000 -0.930216 -25.3125 43 1.0000 -0.804227 -21.8841 44 1.0000 -0.802544 -21.8383 45 1.0000 -0.795549 -21.6480 46 1.0000 -0.793596 -21.5948 47 1.0000 -0.790837 -21.5198 48 1.0000 -0.790298 -21.5051 49 1.0000 -0.782593 -21.2954 50 1.0000 -0.760964 -20.7069 51 1.0000 -0.755073 -20.5466 52 1.0000 -0.702486 -19.1156 53 1.0000 -0.702350 -19.1119 54 1.0000 -0.653357 -17.7787 55 1.0000 -0.640819 -17.4376 56 1.0000 -0.630812 -17.1653 57 1.0000 -0.630381 -17.1535 58 1.0000 -0.627310 -17.0700 59 1.0000 -0.622013 -16.9258 60 1.0000 -0.604706 -16.4549 61 1.0000 -0.600114 -16.3299 62 1.0000 -0.578816 -15.7504 63 1.0000 -0.537387 -14.6230 64 1.0000 -0.534884 -14.5549 65 1.0000 -0.524055 -14.2603 66 1.0000 -0.517124 -14.0717 67 1.0000 -0.515418 -14.0252 68 1.0000 -0.502702 -13.6792 69 1.0000 -0.491555 -13.3759 70 1.0000 -0.488945 -13.3049 71 1.0000 -0.480710 -13.0808 72 1.0000 -0.473980 -12.8976 73 1.0000 -0.467524 -12.7220 74 1.0000 -0.452489 -12.3128 75 1.0000 -0.451824 -12.2948 76 1.0000 -0.444417 -12.0932 77 1.0000 -0.441516 -12.0143 78 1.0000 -0.433290 -11.7904 79 1.0000 -0.431802 -11.7499 80 1.0000 -0.427300 -11.6274 81 1.0000 -0.422242 -11.4898 82 1.0000 -0.417657 -11.3650 83 1.0000 -0.417617 -11.3639 84 1.0000 -0.411945 -11.2096 85 1.0000 -0.411055 -11.1854 86 1.0000 -0.410620 -11.1735 87 1.0000 -0.407213 -11.0808 88 1.0000 -0.399467 -10.8701 89 1.0000 -0.389638 -10.6026 90 1.0000 -0.376276 -10.2390 91 1.0000 -0.374412 -10.1883 92 1.0000 -0.365952 -9.9581 93 1.0000 -0.362962 -9.8767 94 1.0000 -0.359864 -9.7924 95 1.0000 -0.334717 -9.1081 96 1.0000 -0.330826 -9.0022 97 1.0000 -0.326263 -8.8781 98 1.0000 -0.320212 -8.7134 99 1.0000 -0.318448 -8.6654 100 1.0000 -0.316860 -8.6222 101 1.0000 -0.308656 -8.3990 102 1.0000 -0.303863 -8.2685 103 1.0000 -0.298854 -8.1322 104 1.0000 -0.296908 -8.0793 105 1.0000 -0.291774 -7.9396 106 1.0000 -0.285613 -7.7719 107 1.0000 -0.274302 -7.4641 108 1.0000 -0.271668 -7.3925 109 1.0000 -0.263100 -7.1593 110 1.0000 -0.261205 -7.1077 111 1.0000 -0.251191 -6.8353 112 1.0000 -0.179566 -4.8863 113 1.0000 -0.176264 -4.7964 114 1.0000 -0.175848 -4.7851 115 0.0000 -0.085320 -2.3217 116 0.0000 -0.070831 -1.9274 117 0.0000 -0.062536 -1.7017 118 0.0000 -0.062272 -1.6945 119 0.0000 -0.061618 -1.6767 120 0.0000 -0.060405 -1.6437 121 0.0000 -0.053149 -1.4462 122 0.0000 -0.041801 -1.1375 123 0.0000 -0.037158 -1.0111 124 0.0000 0.024745 0.6734 125 0.0000 0.043173 1.1748 126 0.0000 0.048869 1.3298 127 0.0000 0.056736 1.5439 128 0.0000 0.059685 1.6241 129 0.0000 0.062729 1.7069 130 0.0000 0.070753 1.9253 131 0.0000 0.078404 2.1335 132 0.0000 0.086415 2.3515 133 0.0000 0.087884 2.3915 134 0.0000 0.092001 2.5035 135 0.0000 0.095000 2.5851 136 0.0000 0.097071 2.6414 137 0.0000 0.105684 2.8758 138 0.0000 0.106025 2.8851 139 0.0000 0.109616 2.9828 140 0.0000 0.110733 3.0132 141 0.0000 0.112168 3.0523 142 0.0000 0.121150 3.2967 143 0.0000 0.121765 3.3134 144 0.0000 0.127950 3.4817 145 0.0000 0.136975 3.7273 146 0.0000 0.138484 3.7683 147 0.0000 0.145908 3.9703 148 0.0000 0.147836 4.0228 149 0.0000 0.150359 4.0915 150 0.0000 0.152324 4.1449 151 0.0000 0.159574 4.3422 152 0.0000 0.167946 4.5700 153 0.0000 0.175661 4.7800 154 0.0000 0.186469 5.0741 155 0.0000 0.187290 5.0964 156 0.0000 0.191064 5.1991 157 0.0000 0.196592 5.3495 158 0.0000 0.210507 5.7282 159 0.0000 0.221892 6.0380 160 0.0000 0.228422 6.2157 161 0.0000 0.233149 6.3443 162 0.0000 0.242082 6.5874 163 0.0000 0.242883 6.6092 164 0.0000 0.251804 6.8519 165 0.0000 0.257460 7.0058 166 0.0000 0.262969 7.1557 167 0.0000 0.263261 7.1637 168 0.0000 0.268879 7.3166 169 0.0000 0.273859 7.4521 170 0.0000 0.275442 7.4952 171 0.0000 0.276787 7.5318 172 0.0000 0.279768 7.6129 173 0.0000 0.281821 7.6687 174 0.0000 0.284800 7.7498 175 0.0000 0.287202 7.8152 176 0.0000 0.289555 7.8792 177 0.0000 0.297569 8.0973 178 0.0000 0.299393 8.1469 179 0.0000 0.310870 8.4592 180 0.0000 0.310922 8.4606 181 0.0000 0.343363 9.3434 182 0.0000 0.350385 9.5345 183 0.0000 0.353230 9.6119 184 0.0000 0.354787 9.6543 185 0.0000 0.361628 9.8404 186 0.0000 0.369154 10.0452 187 0.0000 0.374396 10.1878 188 0.0000 0.376178 10.2363 189 0.0000 0.388838 10.5808 190 0.0000 0.393293 10.7020 191 0.0000 0.398186 10.8352 192 0.0000 0.401865 10.9353 193 0.0000 0.404496 11.0069 194 0.0000 0.414711 11.2849 195 0.0000 0.421184 11.4610 196 0.0000 0.422312 11.4917 197 0.0000 0.423455 11.5228 198 0.0000 0.434781 11.8310 199 0.0000 0.434940 11.8353 200 0.0000 0.437246 11.8981 201 0.0000 0.439066 11.9476 202 0.0000 0.440128 11.9765 203 0.0000 0.445056 12.1106 204 0.0000 0.445342 12.1184 205 0.0000 0.449496 12.2314 206 0.0000 0.452054 12.3010 207 0.0000 0.456169 12.4130 208 0.0000 0.460491 12.5306 209 0.0000 0.466470 12.6933 210 0.0000 0.468247 12.7416 211 0.0000 0.470603 12.8057 212 0.0000 0.482865 13.1394 213 0.0000 0.486712 13.2441 214 0.0000 0.490843 13.3565 215 0.0000 0.502914 13.6850 216 0.0000 0.510395 13.8885 217 0.0000 0.515792 14.0354 218 0.0000 0.520457 14.1624 219 0.0000 0.529406 14.4059 220 0.0000 0.530862 14.4455 221 0.0000 0.532326 14.4853 222 0.0000 0.536289 14.5932 223 0.0000 0.541548 14.7363 224 0.0000 0.547917 14.9096 225 0.0000 0.550067 14.9681 226 0.0000 0.558229 15.1902 227 0.0000 0.560657 15.2563 228 0.0000 0.569708 15.5025 229 0.0000 0.571706 15.5569 230 0.0000 0.573585 15.6080 231 0.0000 0.579962 15.7816 232 0.0000 0.582606 15.8535 233 0.0000 0.591450 16.0942 234 0.0000 0.598200 16.2778 235 0.0000 0.599875 16.3234 236 0.0000 0.601491 16.3674 237 0.0000 0.606729 16.5099 238 0.0000 0.608554 16.5596 239 0.0000 0.616109 16.7652 240 0.0000 0.617914 16.8143 241 0.0000 0.620945 16.8968 242 0.0000 0.630868 17.1668 243 0.0000 0.632756 17.2182 244 0.0000 0.635560 17.2945 245 0.0000 0.638766 17.3817 246 0.0000 0.640011 17.4156 247 0.0000 0.641673 17.4608 248 0.0000 0.645681 17.5699 249 0.0000 0.649285 17.6680 250 0.0000 0.651129 17.7181 251 0.0000 0.654487 17.8095 252 0.0000 0.655477 17.8364 253 0.0000 0.660376 17.9697 254 0.0000 0.664721 18.0880 255 0.0000 0.667623 18.1670 256 0.0000 0.671204 18.2644 257 0.0000 0.671853 18.2820 258 0.0000 0.680967 18.5301 259 0.0000 0.688315 18.7300 260 0.0000 0.693894 18.8818 261 0.0000 0.697677 18.9848 262 0.0000 0.698839 19.0164 263 0.0000 0.702002 19.1024 264 0.0000 0.704804 19.1787 265 0.0000 0.709905 19.3175 266 0.0000 0.711973 19.3738 267 0.0000 0.722533 19.6611 268 0.0000 0.725627 19.7453 269 0.0000 0.729516 19.8511 270 0.0000 0.732279 19.9263 271 0.0000 0.733243 19.9526 272 0.0000 0.733991 19.9729 273 0.0000 0.738163 20.0864 274 0.0000 0.739185 20.1143 275 0.0000 0.743519 20.2322 276 0.0000 0.756732 20.5917 277 0.0000 0.760907 20.7053 278 0.0000 0.769216 20.9314 279 0.0000 0.782242 21.2859 280 0.0000 0.786369 21.3982 281 0.0000 0.792936 21.5769 282 0.0000 0.796416 21.6716 283 0.0000 0.800497 21.7826 284 0.0000 0.803480 21.8638 285 0.0000 0.806867 21.9560 286 0.0000 0.817288 22.2395 287 0.0000 0.828390 22.5416 288 0.0000 0.839708 22.8496 289 0.0000 0.847398 23.0589 290 0.0000 0.849904 23.1271 291 0.0000 0.855164 23.2702 292 0.0000 0.866278 23.5726 293 0.0000 0.875446 23.8221 294 0.0000 0.883092 24.0302 295 0.0000 0.888301 24.1719 296 0.0000 0.899644 24.4805 297 0.0000 0.904507 24.6129 298 0.0000 0.905221 24.6323 299 0.0000 0.922006 25.0891 300 0.0000 0.927898 25.2494 301 0.0000 0.938372 25.5344 302 0.0000 0.949247 25.8303 303 0.0000 0.949553 25.8387 304 0.0000 0.960886 26.1470 305 0.0000 0.978230 26.6190 306 0.0000 0.988748 26.9052 307 0.0000 0.998624 27.1739 308 0.0000 1.017178 27.6788 309 0.0000 1.028432 27.9851 310 0.0000 1.028874 27.9971 311 0.0000 1.051148 28.6032 312 0.0000 1.058570 28.8051 313 0.0000 1.068170 29.0664 314 0.0000 1.068924 29.0869 315 0.0000 1.084833 29.5198 316 0.0000 1.093373 29.7522 317 0.0000 1.097831 29.8735 318 0.0000 1.134186 30.8628 319 0.0000 1.143370 31.1127 320 0.0000 1.143992 31.1296 321 0.0000 1.147105 31.2143 322 0.0000 1.161011 31.5927 323 0.0000 1.171933 31.8899 324 0.0000 1.184640 32.2357 325 0.0000 1.186083 32.2750 326 0.0000 1.192664 32.4540 327 0.0000 1.210705 32.9450 328 0.0000 1.220690 33.2167 329 0.0000 1.229680 33.4613 330 0.0000 1.235605 33.6225 331 0.0000 1.246941 33.9310 332 0.0000 1.261981 34.3403 333 0.0000 1.275200 34.7000 334 0.0000 1.284761 34.9601 335 0.0000 1.290544 35.1175 336 0.0000 1.301012 35.4023 337 0.0000 1.317227 35.8436 338 0.0000 1.328101 36.1395 339 0.0000 1.330562 36.2064 340 0.0000 1.338903 36.4334 341 0.0000 1.350551 36.7504 342 0.0000 1.352701 36.8089 343 0.0000 1.370181 37.2845 344 0.0000 1.383409 37.6445 345 0.0000 1.397280 38.0219 346 0.0000 1.398922 38.0666 347 0.0000 1.402646 38.1679 348 0.0000 1.403644 38.1951 349 0.0000 1.413896 38.4741 350 0.0000 1.414729 38.4967 351 0.0000 1.429217 38.8910 352 0.0000 1.431141 38.9433 353 0.0000 1.442466 39.2515 354 0.0000 1.448658 39.4200 355 0.0000 1.454591 39.5814 356 0.0000 1.484432 40.3935 357 0.0000 1.489091 40.5202 358 0.0000 1.507050 41.0089 359 0.0000 1.521638 41.4059 360 0.0000 1.522556 41.4309 361 0.0000 1.537985 41.8507 362 0.0000 1.542697 41.9789 363 0.0000 1.556644 42.3584 364 0.0000 1.564914 42.5835 365 0.0000 1.576567 42.9006 366 0.0000 1.600103 43.5410 367 0.0000 1.613593 43.9081 368 0.0000 1.620019 44.0829 369 0.0000 1.634760 44.4841 370 0.0000 1.642315 44.6897 371 0.0000 1.642685 44.6997 372 0.0000 1.671961 45.4964 373 0.0000 1.686390 45.8890 374 0.0000 1.694255 46.1030 375 0.0000 1.695678 46.1417 376 0.0000 1.717125 46.7254 377 0.0000 1.724510 46.9263 378 0.0000 1.744449 47.4689 379 0.0000 1.763416 47.9850 380 0.0000 1.765298 48.0362 381 0.0000 1.777040 48.3557 382 0.0000 1.779235 48.4154 383 0.0000 1.785122 48.5756 384 0.0000 1.790884 48.7324 385 0.0000 1.796935 48.8971 386 0.0000 1.808161 49.2026 387 0.0000 1.810970 49.2790 388 0.0000 1.824543 49.6483 389 0.0000 1.827679 49.7337 390 0.0000 1.835120 49.9362 391 0.0000 1.856915 50.5292 392 0.0000 1.857672 50.5498 393 0.0000 1.864878 50.7459 394 0.0000 1.871147 50.9165 395 0.0000 1.885122 51.2968 396 0.0000 1.887625 51.3649 397 0.0000 1.892150 51.4880 398 0.0000 1.894813 51.5605 399 0.0000 1.902990 51.7830 400 0.0000 1.912247 52.0349 401 0.0000 1.922966 52.3266 402 0.0000 1.935989 52.6809 403 0.0000 1.937311 52.7169 404 0.0000 1.943036 52.8727 405 0.0000 1.962501 53.4024 406 0.0000 1.969171 53.5839 407 0.0000 1.975642 53.7599 408 0.0000 1.988673 54.1146 409 0.0000 1.990664 54.1687 410 0.0000 1.991042 54.1790 411 0.0000 2.011412 54.7333 412 0.0000 2.016926 54.8833 413 0.0000 2.037998 55.4567 414 0.0000 2.039050 55.4854 415 0.0000 2.049244 55.7628 416 0.0000 2.057451 55.9861 417 0.0000 2.060249 56.0622 418 0.0000 2.069934 56.3258 419 0.0000 2.079288 56.5803 420 0.0000 2.105142 57.2838 421 0.0000 2.117833 57.6292 422 0.0000 2.120466 57.7008 423 0.0000 2.139152 58.2093 424 0.0000 2.142394 58.2975 425 0.0000 2.145736 58.3885 426 0.0000 2.157125 58.6983 427 0.0000 2.158957 58.7482 428 0.0000 2.161926 58.8290 429 0.0000 2.168200 58.9997 430 0.0000 2.175684 59.2034 431 0.0000 2.181207 59.3537 432 0.0000 2.190169 59.5975 433 0.0000 2.193387 59.6851 434 0.0000 2.197825 59.8059 435 0.0000 2.212892 60.2159 436 0.0000 2.215815 60.2954 437 0.0000 2.223237 60.4974 438 0.0000 2.233067 60.7648 439 0.0000 2.239143 60.9302 440 0.0000 2.258994 61.4703 441 0.0000 2.270140 61.7736 442 0.0000 2.276527 61.9474 443 0.0000 2.280011 62.0423 444 0.0000 2.297853 62.5278 445 0.0000 2.318925 63.1011 446 0.0000 2.333297 63.4922 447 0.0000 2.334027 63.5121 448 0.0000 2.346865 63.8614 449 0.0000 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51.3910 397 0.0000 1.893486 51.5244 398 0.0000 1.895900 51.5901 399 0.0000 1.909463 51.9591 400 0.0000 1.915046 52.1110 401 0.0000 1.930436 52.5298 402 0.0000 1.938162 52.7401 403 0.0000 1.940782 52.8114 404 0.0000 1.951412 53.1006 405 0.0000 1.969901 53.6037 406 0.0000 1.976042 53.7708 407 0.0000 1.980995 53.9056 408 0.0000 1.991602 54.1943 409 0.0000 1.992941 54.2307 410 0.0000 2.000365 54.4327 411 0.0000 2.017354 54.8950 412 0.0000 2.021212 55.0000 413 0.0000 2.042045 55.5669 414 0.0000 2.042591 55.5817 415 0.0000 2.054468 55.9049 416 0.0000 2.068204 56.2787 417 0.0000 2.069515 56.3144 418 0.0000 2.089532 56.8591 419 0.0000 2.092864 56.9497 420 0.0000 2.115317 57.5607 421 0.0000 2.127402 57.8896 422 0.0000 2.133213 58.0477 423 0.0000 2.139759 58.2258 424 0.0000 2.150965 58.5307 425 0.0000 2.162521 58.8452 426 0.0000 2.162942 58.8566 427 0.0000 2.165285 58.9204 428 0.0000 2.165734 58.9326 429 0.0000 2.175319 59.1934 430 0.0000 2.184429 59.4413 431 0.0000 2.185887 59.4810 432 0.0000 2.191811 59.6422 433 0.0000 2.198048 59.8119 434 0.0000 2.201363 59.9021 435 0.0000 2.214569 60.2615 436 0.0000 2.218566 60.3702 437 0.0000 2.229987 60.6810 438 0.0000 2.239175 60.9310 439 0.0000 2.245695 61.1085 440 0.0000 2.267412 61.6994 441 0.0000 2.276634 61.9504 442 0.0000 2.286439 62.2172 443 0.0000 2.287383 62.2428 444 0.0000 2.311427 62.8971 445 0.0000 2.336598 63.5821 446 0.0000 2.343777 63.7774 447 0.0000 2.347926 63.8903 448 0.0000 2.358896 64.1888 449 0.0000 2.370659 64.5089 450 0.0000 2.376562 64.6695 451 0.0000 2.384649 64.8896 452 0.0000 2.397442 65.2377 453 0.0000 2.414798 65.7100 454 0.0000 2.425062 65.9893 455 0.0000 2.433941 66.2309 456 0.0000 2.438385 66.3518 457 0.0000 2.443872 66.5011 458 0.0000 2.448644 66.6310 459 0.0000 2.452786 66.7437 460 0.0000 2.466673 67.1216 461 0.0000 2.473407 67.3048 462 0.0000 2.488379 67.7122 463 0.0000 2.493814 67.8601 464 0.0000 2.505748 68.1849 465 0.0000 2.512344 68.3644 466 0.0000 2.527870 68.7868 467 0.0000 2.534761 68.9744 468 0.0000 2.542276 69.1788 469 0.0000 2.565669 69.8154 470 0.0000 2.566029 69.8252 471 0.0000 2.570693 69.9521 472 0.0000 2.572951 70.0136 473 0.0000 2.575721 70.0889 474 0.0000 2.584976 70.3408 475 0.0000 2.586571 70.3842 476 0.0000 2.598815 70.7174 477 0.0000 2.625460 71.4424 478 0.0000 2.630987 71.5928 479 0.0000 2.645276 71.9816 480 0.0000 2.667179 72.5776 481 0.0000 2.669262 72.6343 482 0.0000 2.693994 73.3073 483 0.0000 2.727496 74.2189 484 0.0000 2.733902 74.3933 485 0.0000 2.741846 74.6094 486 0.0000 2.765180 75.2444 487 0.0000 2.770054 75.3770 488 0.0000 2.787732 75.8580 489 0.0000 2.808940 76.4351 490 0.0000 2.815138 76.6038 491 0.0000 2.838987 77.2528 492 0.0000 2.848568 77.5135 493 0.0000 2.848924 77.5232 494 0.0000 2.866923 78.0129 495 0.0000 2.871227 78.1301 496 0.0000 2.899508 78.8996 497 0.0000 2.921286 79.4922 498 0.0000 2.932512 79.7977 499 0.0000 2.962706 80.6193 500 0.0000 2.969448 80.8028 501 0.0000 2.982510 81.1582 502 0.0000 3.027413 82.3801 503 0.0000 3.065606 83.4194 504 0.0000 3.096346 84.2558 505 0.0000 3.129683 85.1630 506 0.0000 3.143252 85.5322 507 0.0000 3.233279 87.9820 508 0.0000 3.241463 88.2047 509 0.0000 3.291653 89.5704 510 0.0000 3.308790 90.0367 511 0.0000 3.324781 90.4719 512 0.0000 3.346827 91.0718 513 0.0000 3.377999 91.9200 514 0.0000 3.554427 96.7209 515 0.0000 3.565416 97.0199 516 0.0000 3.643944 99.1568 517 0.0000 3.664958 99.7286 518 0.0000 3.746543 101.9486 519 0.0000 3.853380 104.8558 520 0.0000 3.918175 106.6190 521 0.0000 3.921703 106.7150 522 0.0000 4.005058 108.9832 523 0.0000 4.049242 110.1855 524 0.0000 4.063704 110.5790 525 0.0000 4.084469 111.1440 526 0.0000 4.110333 111.8479 527 0.0000 4.128445 112.3407 528 0.0000 4.135102 112.5219 529 0.0000 4.150761 112.9479 530 0.0000 4.152552 112.9967 531 0.0000 4.181119 113.7740 532 0.0000 4.190725 114.0354 533 0.0000 4.226156 114.9995 534 0.0000 4.229949 115.1028 535 0.0000 4.239016 115.3495 536 0.0000 4.249176 115.6260 537 0.0000 4.254233 115.7636 538 0.0000 4.265369 116.0666 539 0.0000 4.270468 116.2053 540 0.0000 4.292862 116.8147 541 0.0000 4.334240 117.9407 542 0.0000 4.443087 120.9026 543 0.0000 4.455366 121.2367 544 0.0000 4.460864 121.3863 545 0.0000 4.470364 121.6448 546 0.0000 4.566726 124.2669 547 0.0000 4.589130 124.8766 548 0.0000 4.616358 125.6175 549 0.0000 4.620424 125.7281 550 0.0000 4.626841 125.9028 551 0.0000 4.628420 125.9457 552 0.0000 4.640495 126.2743 553 0.0000 4.652922 126.6124 554 0.0000 4.665985 126.9679 555 0.0000 4.667086 126.9979 556 0.0000 4.677686 127.2863 557 0.0000 4.695032 127.7583 558 0.0000 4.727220 128.6342 559 0.0000 4.732240 128.7708 560 0.0000 4.744028 129.0916 561 0.0000 4.773628 129.8970 562 0.0000 4.791315 130.3783 563 0.0000 4.833198 131.5180 564 0.0000 4.862381 132.3121 565 0.0000 4.937417 134.3539 566 0.0000 4.938077 134.3719 567 0.0000 4.961325 135.0045 568 0.0000 4.972807 135.3170 569 0.0000 5.026476 136.7774 570 0.0000 5.082694 138.3071 571 0.0000 5.103246 138.8664 572 0.0000 5.124222 139.4372 573 0.0000 5.153267 140.2275 574 0.0000 5.161812 140.4600 575 0.0000 5.170447 140.6950 576 0.0000 5.176011 140.8464 577 0.0000 5.179862 140.9512 578 0.0000 5.207443 141.7017 579 0.0000 5.218766 142.0098 580 0.0000 5.237321 142.5147 581 0.0000 5.245577 142.7394 582 0.0000 5.270587 143.4200 583 0.0000 5.292754 144.0232 584 0.0000 5.306636 144.4009 585 0.0000 5.307491 144.4242 586 0.0000 5.745454 156.3418 587 0.0000 6.305485 171.5810 588 0.0000 6.453726 175.6148 589 0.0000 6.471138 176.0886 590 0.0000 6.473221 176.1453 591 0.0000 6.861153 186.7015 592 0.0000 7.096784 193.1133 593 0.0000 7.099879 193.1975 594 0.0000 7.104083 193.3119 595 0.0000 7.110354 193.4826 596 0.0000 7.127405 193.9465 597 0.0000 7.173555 195.2023 598 0.0000 7.308547 198.8757 599 0.0000 7.309818 198.9103 600 0.0000 7.642611 207.9660 601 0.0000 8.004268 217.8072 602 0.0000 8.110697 220.7033 603 0.0000 8.132319 221.2917 604 0.0000 8.166266 222.2154 605 0.0000 8.300022 225.8551 606 0.0000 8.304526 225.9776 607 0.0000 8.598407 233.9745 608 0.0000 31.757084 864.1542 609 0.0000 31.924601 868.7125 610 0.0000 31.967004 869.8664 611 0.0000 32.001028 870.7922 612 0.0000 32.158740 875.0838 613 0.0000 43.699144 1189.1142 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: 0.539245 3.670364 1 O : -0.713073 0.228706 2 N : -0.278151 0.013973 3 N : -0.283079 0.014121 4 N : -0.306066 0.007983 5 N : -0.304540 0.008798 6 N : -0.892434 -0.028011 7 C : 0.159446 0.001859 8 C : -0.135804 -0.001488 9 H : 0.104541 0.000496 10 C : -0.033712 0.004982 11 H : 0.124808 -0.000330 12 C : -0.048621 -0.001312 13 H : 0.121500 0.001007 14 C : 0.027858 0.006385 15 H : 0.122310 0.002330 16 C : 0.145673 0.007099 17 C : -0.149473 -0.004374 18 H : 0.103903 0.000626 19 C : -0.025419 0.009480 20 H : 0.119949 -0.000563 21 C : -0.062526 -0.003768 22 H : 0.120453 0.001108 23 C : 0.018171 0.009331 24 H : 0.129292 0.003863 25 C : 0.159234 0.001889 26 C : -0.134569 -0.001532 27 H : 0.103886 0.000497 28 C : -0.031804 0.005027 29 H : 0.124278 -0.000332 30 C : -0.050367 -0.001348 31 H : 0.121800 0.001013 32 C : 0.026812 0.006326 33 H : 0.122393 0.002375 34 C : 0.147660 0.007097 35 C : -0.151444 -0.004347 36 H : 0.104311 0.000633 37 C : -0.025174 0.009457 38 H : 0.119522 -0.000562 39 C : -0.061632 -0.003726 40 H : 0.120071 0.001110 41 C : 0.019162 0.009259 42 H : 0.128760 0.003851 43 C : 0.306717 0.006654 44 H : 0.094275 -0.000244 45 C : 0.287835 0.002706 46 H : 0.165821 -0.000067 47 H : 0.124938 -0.000555 48 C : 0.280221 0.002754 49 H : 0.167123 -0.000062 50 H : 0.125922 -0.000539 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.501316 s : 6.501316 pz : 4.060961 p : 12.422612 px : 4.182245 py : 4.179407 dz2 : 0.810732 d : 5.518276 dxz : 1.270652 dyz : 1.272536 dx2y2 : 1.166590 dxy : 0.997766 f0 : 0.005853 f : 0.018303 f+1 : 0.004181 f-1 : 0.004171 f+2 : 0.000941 f-2 : 0.000129 f+3 : 0.001549 f-3 : 0.001479 g0 : 0.000103 g : 0.000247 g+1 : 0.000060 g-1 : 0.000059 g+2 : 0.000006 g-2 : 0.000001 g+3 : 0.000003 g-3 : 0.000003 g+4 : 0.000009 g-4 : 0.000004 1 O s : 3.866523 s : 3.866523 pz : 1.446939 p : 4.830112 px : 1.691367 py : 1.691805 dz2 : 0.006008 d : 0.015279 dxz : 0.004447 dyz : 0.004447 dx2y2 : 0.000201 dxy : 0.000176 f0 : 0.000469 f : 0.001160 f+1 : 0.000327 f-1 : 0.000327 f+2 : 0.000019 f-2 : 0.000018 f+3 : 0.000000 f-3 : 0.000000 2 N s : 3.507170 s : 3.507170 pz : 1.133361 p : 3.705087 px : 1.370224 py : 1.201501 dz2 : 0.014419 d : 0.061359 dxz : 0.014558 dyz : 0.010807 dx2y2 : 0.009777 dxy : 0.011798 f0 : 0.000888 f : 0.004536 f+1 : 0.000854 f-1 : 0.000693 f+2 : 0.000730 f-2 : 0.000606 f+3 : 0.000415 f-3 : 0.000350 3 N s : 3.509176 s : 3.509176 pz : 1.130074 p : 3.707956 px : 1.210695 py : 1.367187 dz2 : 0.014498 d : 0.061414 dxz : 0.010716 dyz : 0.014642 dx2y2 : 0.009357 dxy : 0.012201 f0 : 0.000891 f : 0.004533 f+1 : 0.000665 f-1 : 0.000882 f+2 : 0.000732 f-2 : 0.000611 f+3 : 0.000374 f-3 : 0.000379 4 N s : 3.532575 s : 3.532575 pz : 1.083764 p : 3.706401 px : 1.374031 py : 1.248605 dz2 : 0.014659 d : 0.062581 dxz : 0.015020 dyz : 0.014382 dx2y2 : 0.007939 dxy : 0.010581 f0 : 0.000955 f : 0.004509 f+1 : 0.001050 f-1 : 0.000920 f+2 : 0.000470 f-2 : 0.000483 f+3 : 0.000307 f-3 : 0.000323 5 N s : 3.531910 s : 3.531910 pz : 1.084036 p : 3.705579 px : 1.251402 py : 1.370141 dz2 : 0.014578 d : 0.062545 dxz : 0.014418 dyz : 0.014988 dx2y2 : 0.008259 dxy : 0.010301 f0 : 0.000953 f : 0.004506 f+1 : 0.000931 f-1 : 0.001045 f+2 : 0.000475 f-2 : 0.000471 f+3 : 0.000310 f-3 : 0.000322 6 N s : 3.605858 s : 3.605858 pz : 1.623828 p : 4.199277 px : 1.281398 py : 1.294051 dz2 : 0.010018 d : 0.083935 dxz : 0.016959 dyz : 0.016892 dx2y2 : 0.021098 dxy : 0.018968 f0 : 0.000445 f : 0.003364 f+1 : 0.000524 f-1 : 0.000524 f+2 : 0.000332 f-2 : 0.000342 f+3 : 0.000656 f-3 : 0.000542 7 C s : 2.950712 s : 2.950712 pz : 1.040939 p : 2.828671 px : 0.852926 py : 0.934807 dz2 : 0.016957 d : 0.061171 dxz : 0.018369 dyz : 0.009459 dx2y2 : 0.007345 dxy : 0.009042 8 C s : 3.340502 s : 3.340502 pz : 0.842006 p : 2.760609 px : 0.973484 py : 0.945119 dz2 : 0.009023 d : 0.034693 dxz : 0.009266 dyz : 0.004463 dx2y2 : 0.006036 dxy : 0.005906 9 H s : 0.895459 s : 0.895459 10 C s : 3.226437 s : 3.226437 pz : 0.944790 p : 2.770650 px : 0.903921 py : 0.921939 dz2 : 0.008701 d : 0.036625 dxz : 0.011314 dyz : 0.005390 dx2y2 : 0.007004 dxy : 0.004216 11 H s : 0.875192 s : 0.875192 12 C s : 3.224464 s : 3.224464 pz : 0.915393 p : 2.789340 px : 0.914156 py : 0.959791 dz2 : 0.007328 d : 0.034817 dxz : 0.012112 dyz : 0.004682 dx2y2 : 0.005508 dxy : 0.005187 13 H s : 0.878500 s : 0.878500 14 C s : 3.262456 s : 3.262456 pz : 0.844486 p : 2.653714 px : 0.914911 py : 0.894317 dz2 : 0.012970 d : 0.055972 dxz : 0.017100 dyz : 0.005605 dx2y2 : 0.009801 dxy : 0.010497 15 H s : 0.877690 s : 0.877690 16 C s : 2.957388 s : 2.957388 pz : 1.035024 p : 2.835722 px : 0.881572 py : 0.919126 dz2 : 0.018618 d : 0.061217 dxz : 0.020733 dyz : 0.008975 dx2y2 : 0.005665 dxy : 0.007227 17 C s : 3.333696 s : 3.333696 pz : 0.813337 p : 2.781269 px : 0.980014 py : 0.987918 dz2 : 0.011451 d : 0.034508 dxz : 0.009723 dyz : 0.002818 dx2y2 : 0.005357 dxy : 0.005159 18 H s : 0.896097 s : 0.896097 19 C s : 3.221684 s : 3.221684 pz : 0.957025 p : 2.766950 px : 0.896150 py : 0.913775 dz2 : 0.009944 d : 0.036785 dxz : 0.011546 dyz : 0.006218 dx2y2 : 0.005963 dxy : 0.003115 20 H s : 0.880051 s : 0.880051 21 C s : 3.223823 s : 3.223823 pz : 0.900683 p : 2.803781 px : 0.924368 py : 0.978730 dz2 : 0.008320 d : 0.034922 dxz : 0.013498 dyz : 0.004217 dx2y2 : 0.004936 dxy : 0.003951 22 H s : 0.879547 s : 0.879547 23 C s : 3.274493 s : 3.274493 pz : 0.855311 p : 2.651562 px : 0.890828 py : 0.905422 dz2 : 0.015720 d : 0.055775 dxz : 0.019849 dyz : 0.003712 dx2y2 : 0.007943 dxy : 0.008550 24 H s : 0.870708 s : 0.870708 25 C s : 2.951038 s : 2.951038 pz : 1.040928 p : 2.828555 px : 0.934458 py : 0.853168 dz2 : 0.016915 d : 0.061174 dxz : 0.009394 dyz : 0.018398 dx2y2 : 0.007552 dxy : 0.008915 26 C s : 3.340061 s : 3.340061 pz : 0.841034 p : 2.759831 px : 0.946877 py : 0.971921 dz2 : 0.009015 d : 0.034676 dxz : 0.004443 dyz : 0.009287 dx2y2 : 0.005966 dxy : 0.005965 27 H s : 0.896114 s : 0.896114 28 C s : 3.226131 s : 3.226131 pz : 0.944694 p : 2.769058 px : 0.919342 py : 0.905022 dz2 : 0.008740 d : 0.036615 dxz : 0.005349 dyz : 0.011315 dx2y2 : 0.006741 dxy : 0.004470 29 H s : 0.875722 s : 0.875722 30 C s : 3.225671 s : 3.225671 pz : 0.915024 p : 2.789879 px : 0.962749 py : 0.912106 dz2 : 0.007320 d : 0.034816 dxz : 0.004513 dyz : 0.012285 dx2y2 : 0.005742 dxy : 0.004956 31 H s : 0.878200 s : 0.878200 32 C s : 3.262747 s : 3.262747 pz : 0.844945 p : 2.654464 px : 0.889195 py : 0.920324 dz2 : 0.012934 d : 0.055977 dxz : 0.005459 dyz : 0.017339 dx2y2 : 0.010069 dxy : 0.010177 33 H s : 0.877607 s : 0.877607 34 C s : 2.958710 s : 2.958710 pz : 1.033216 p : 2.832422 px : 0.920898 py : 0.878308 dz2 : 0.018640 d : 0.061208 dxz : 0.009335 dyz : 0.020412 dx2y2 : 0.005835 dxy : 0.006986 35 C s : 3.333054 s : 3.333054 pz : 0.814853 p : 2.783877 px : 0.988935 py : 0.980088 dz2 : 0.011479 d : 0.034514 dxz : 0.002973 dyz : 0.009545 dx2y2 : 0.005335 dxy : 0.005183 36 H s : 0.895689 s : 0.895689 37 C s : 3.219388 s : 3.219388 pz : 0.957847 p : 2.769014 px : 0.913473 py : 0.897694 dz2 : 0.009936 d : 0.036771 dxz : 0.006358 dyz : 0.011433 dx2y2 : 0.005636 dxy : 0.003408 38 H s : 0.880478 s : 0.880478 39 C s : 3.223536 s : 3.223536 pz : 0.901040 p : 2.803178 px : 0.977271 py : 0.924867 dz2 : 0.008320 d : 0.034918 dxz : 0.004474 dyz : 0.013258 dx2y2 : 0.004793 dxy : 0.004074 40 H s : 0.879929 s : 0.879929 41 C s : 3.273029 s : 3.273029 pz : 0.854953 p : 2.652034 px : 0.907740 py : 0.889341 dz2 : 0.015789 d : 0.055774 dxz : 0.004081 dyz : 0.019412 dx2y2 : 0.007971 dxy : 0.008522 42 H s : 0.871240 s : 0.871240 43 C s : 2.931701 s : 2.931701 pz : 0.984911 p : 2.706868 px : 0.856184 py : 0.865772 dz2 : 0.012067 d : 0.054714 dxz : 0.009494 dyz : 0.009152 dx2y2 : 0.009107 dxy : 0.014894 44 H s : 0.905725 s : 0.905725 45 C s : 2.762738 s : 2.762738 pz : 1.039902 p : 2.900690 px : 0.796825 py : 1.063963 dz2 : 0.010824 d : 0.048736 dxz : 0.012602 dyz : 0.004246 dx2y2 : 0.014165 dxy : 0.006899 46 H s : 0.834179 s : 0.834179 47 H s : 0.875062 s : 0.875062 48 C s : 2.769445 s : 2.769445 pz : 1.038710 p : 2.901632 px : 1.068481 py : 0.794440 dz2 : 0.010738 d : 0.048702 dxz : 0.004380 dyz : 0.012549 dx2y2 : 0.014592 dxy : 0.006443 49 H s : 0.832877 s : 0.832877 50 H s : 0.874078 s : 0.874078 SPIN 0 Mns : 0.058336 s : 0.058336 pz : 0.009015 p : 0.027216 px : 0.009078 py : 0.009123 dz2 : 0.191629 d : 3.583399 dxz : 0.780695 dyz : 0.781303 dx2y2 : 0.872642 dxy : 0.957129 f0 : -0.000068 f : 0.001479 f+1 : 0.000666 f-1 : 0.000664 f+2 : 0.000079 f-2 : 0.000022 f+3 : 0.000060 f-3 : 0.000057 g0 : -0.000048 g : -0.000067 g+1 : -0.000010 g-1 : -0.000010 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000001 g-4 : 0.000000 1 O s : 0.011156 s : 0.011156 pz : -0.161656 p : 0.216788 px : 0.189436 py : 0.189009 dz2 : 0.000738 d : 0.000750 dxz : -0.000132 dyz : -0.000130 dx2y2 : 0.000123 dxy : 0.000152 f0 : -0.000021 f : 0.000011 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000014 f-2 : 0.000017 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.005241 s : 0.005241 pz : 0.002631 p : 0.006157 px : 0.003078 py : 0.000448 dz2 : 0.000161 d : 0.002530 dxz : 0.000336 dyz : 0.000053 dx2y2 : 0.001052 dxy : 0.000928 f0 : 0.000007 f : 0.000044 f+1 : 0.000009 f-1 : 0.000002 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000009 3 N s : 0.005090 s : 0.005090 pz : 0.002611 p : 0.006441 px : 0.000670 py : 0.003159 dz2 : 0.000165 d : 0.002547 dxz : 0.000056 dyz : 0.000329 dx2y2 : 0.001031 dxy : 0.000966 f0 : 0.000007 f : 0.000044 f+1 : 0.000003 f-1 : 0.000008 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000008 f-3 : 0.000007 4 N s : 0.003666 s : 0.003666 pz : 0.001033 p : 0.001141 px : 0.001340 py : -0.001232 dz2 : 0.000255 d : 0.003110 dxz : 0.000305 dyz : 0.000103 dx2y2 : 0.001226 dxy : 0.001221 f0 : 0.000008 f : 0.000066 f+1 : 0.000014 f-1 : 0.000010 f+2 : 0.000010 f-2 : 0.000006 f+3 : 0.000008 f-3 : 0.000010 5 N s : 0.003890 s : 0.003890 pz : 0.001111 p : 0.001767 px : -0.000012 py : 0.000668 dz2 : 0.000256 d : 0.003076 dxz : 0.000094 dyz : 0.000312 dx2y2 : 0.001243 dxy : 0.001171 f0 : 0.000008 f : 0.000065 f+1 : 0.000009 f-1 : 0.000015 f+2 : 0.000009 f-2 : 0.000006 f+3 : 0.000010 f-3 : 0.000008 6 N s : -0.007297 s : -0.007297 pz : -0.023926 p : -0.022676 px : 0.000589 py : 0.000660 dz2 : 0.000153 d : 0.001885 dxz : 0.000771 dyz : 0.000785 dx2y2 : 0.000111 dxy : 0.000066 f0 : 0.000009 f : 0.000077 f+1 : 0.000032 f-1 : 0.000031 f+2 : 0.000001 f-2 : 0.000002 f+3 : 0.000001 f-3 : 0.000001 7 C s : -0.000975 s : -0.000975 pz : -0.000367 p : 0.002593 px : 0.000629 py : 0.002332 dz2 : -0.000005 d : 0.000241 dxz : 0.000256 dyz : -0.000006 dx2y2 : -0.000009 dxy : 0.000006 8 C s : -0.000323 s : -0.000323 pz : -0.000460 p : -0.001256 px : 0.000118 py : -0.000913 dz2 : 0.000017 d : 0.000091 dxz : 0.000022 dyz : 0.000005 dx2y2 : 0.000007 dxy : 0.000040 9 H s : 0.000496 s : 0.000496 10 C s : 0.000635 s : 0.000635 pz : 0.000722 p : 0.004371 px : 0.000205 py : 0.003445 dz2 : -0.000005 d : -0.000025 dxz : -0.000006 dyz : -0.000004 dx2y2 : -0.000008 dxy : -0.000002 11 H s : -0.000330 s : -0.000330 12 C s : -0.000322 s : -0.000322 pz : -0.000027 p : -0.001132 px : 0.000195 py : -0.001300 dz2 : 0.000021 d : 0.000142 dxz : 0.000034 dyz : 0.000021 dx2y2 : 0.000027 dxy : 0.000040 13 H s : 0.001007 s : 0.001007 14 C s : 0.000537 s : 0.000537 pz : 0.000825 p : 0.005510 px : 0.000697 py : 0.003988 dz2 : 0.000189 d : 0.000337 dxz : -0.000007 dyz : 0.000042 dx2y2 : 0.000128 dxy : -0.000015 15 H s : 0.002330 s : 0.002330 16 C s : -0.000165 s : -0.000165 pz : 0.000001 p : 0.007065 px : 0.001067 py : 0.005997 dz2 : -0.000010 d : 0.000199 dxz : 0.000239 dyz : 0.000002 dx2y2 : -0.000017 dxy : -0.000015 17 C s : -0.000850 s : -0.000850 pz : -0.000469 p : -0.003679 px : -0.000272 py : -0.002938 dz2 : 0.000019 d : 0.000155 dxz : 0.000030 dyz : 0.000005 dx2y2 : 0.000015 dxy : 0.000086 18 H s : 0.000626 s : 0.000626 19 C s : 0.001254 s : 0.001254 pz : 0.000403 p : 0.008279 px : 0.000519 py : 0.007357 dz2 : -0.000005 d : -0.000053 dxz : -0.000005 dyz : -0.000019 dx2y2 : -0.000015 dxy : -0.000009 20 H s : -0.000563 s : -0.000563 21 C s : -0.000783 s : -0.000783 pz : -0.000350 p : -0.003186 px : -0.000012 py : -0.002824 dz2 : 0.000011 d : 0.000200 dxz : 0.000065 dyz : 0.000045 dx2y2 : 0.000020 dxy : 0.000060 22 H s : 0.001108 s : 0.001108 23 C s : 0.001075 s : 0.001075 pz : 0.000968 p : 0.008016 px : 0.000743 py : 0.006304 dz2 : 0.000218 d : 0.000241 dxz : -0.000008 dyz : 0.000006 dx2y2 : 0.000043 dxy : -0.000018 24 H s : 0.003863 s : 0.003863 25 C s : -0.000958 s : -0.000958 pz : -0.000355 p : 0.002607 px : 0.002390 py : 0.000571 dz2 : -0.000004 d : 0.000240 dxz : -0.000005 dyz : 0.000252 dx2y2 : -0.000009 dxy : 0.000006 26 C s : -0.000331 s : -0.000331 pz : -0.000461 p : -0.001292 px : -0.000900 py : 0.000069 dz2 : 0.000017 d : 0.000091 dxz : 0.000007 dyz : 0.000020 dx2y2 : 0.000005 dxy : 0.000043 27 H s : 0.000497 s : 0.000497 28 C s : 0.000641 s : 0.000641 pz : 0.000724 p : 0.004411 px : 0.003479 py : 0.000208 dz2 : -0.000006 d : -0.000025 dxz : -0.000004 dyz : -0.000005 dx2y2 : -0.000008 dxy : -0.000002 29 H s : -0.000332 s : -0.000332 30 C s : -0.000330 s : -0.000330 pz : -0.000036 p : -0.001161 px : -0.001378 py : 0.000253 dz2 : 0.000022 d : 0.000143 dxz : 0.000021 dyz : 0.000036 dx2y2 : 0.000034 dxy : 0.000032 31 H s : 0.001013 s : 0.001013 32 C s : 0.000543 s : 0.000543 pz : 0.000867 p : 0.005446 px : 0.003837 py : 0.000742 dz2 : 0.000189 d : 0.000337 dxz : 0.000042 dyz : -0.000008 dx2y2 : 0.000124 dxy : -0.000010 33 H s : 0.002375 s : 0.002375 34 C s : -0.000158 s : -0.000158 pz : -0.000008 p : 0.007052 px : 0.005810 py : 0.001249 dz2 : -0.000009 d : 0.000203 dxz : 0.000017 dyz : 0.000228 dx2y2 : -0.000018 dxy : -0.000015 35 C s : -0.000846 s : -0.000846 pz : -0.000463 p : -0.003656 px : -0.002881 py : -0.000312 dz2 : 0.000019 d : 0.000155 dxz : 0.000005 dyz : 0.000030 dx2y2 : 0.000026 dxy : 0.000076 36 H s : 0.000633 s : 0.000633 37 C s : 0.001249 s : 0.001249 pz : 0.000393 p : 0.008261 px : 0.007181 py : 0.000687 dz2 : -0.000005 d : -0.000053 dxz : -0.000018 dyz : -0.000005 dx2y2 : -0.000014 dxy : -0.000010 38 H s : -0.000562 s : -0.000562 39 C s : -0.000777 s : -0.000777 pz : -0.000340 p : -0.003149 px : -0.002815 py : 0.000006 dz2 : 0.000010 d : 0.000200 dxz : 0.000042 dyz : 0.000067 dx2y2 : 0.000020 dxy : 0.000060 40 H s : 0.001110 s : 0.001110 41 C s : 0.001096 s : 0.001096 pz : 0.000942 p : 0.007916 px : 0.006189 py : 0.000785 dz2 : 0.000222 d : 0.000247 dxz : 0.000005 dyz : -0.000007 dx2y2 : 0.000026 dxy : 0.000001 42 H s : 0.003851 s : 0.003851 43 C s : 0.001036 s : 0.001036 pz : 0.001200 p : 0.005587 px : 0.002183 py : 0.002204 dz2 : 0.000041 d : 0.000032 dxz : -0.000026 dyz : -0.000022 dx2y2 : 0.000001 dxy : 0.000038 44 H s : -0.000244 s : -0.000244 45 C s : -0.000211 s : -0.000211 pz : 0.000817 p : 0.002978 px : 0.001963 py : 0.000197 dz2 : -0.000021 d : -0.000060 dxz : -0.000055 dyz : 0.000003 dx2y2 : -0.000011 dxy : 0.000024 46 H s : -0.000067 s : -0.000067 47 H s : -0.000555 s : -0.000555 48 C s : -0.000231 s : -0.000231 pz : 0.000824 p : 0.003044 px : 0.000170 py : 0.002050 dz2 : -0.000020 d : -0.000059 dxz : 0.000003 dyz : -0.000056 dx2y2 : -0.000008 dxy : 0.000022 49 H s : -0.000062 s : -0.000062 50 H s : -0.000539 s : -0.000539 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.559820 3.563447 1 O : -0.383700 0.235998 2 N : -0.523214 0.034832 3 N : -0.523344 0.034882 4 N : -0.519000 0.031583 5 N : -0.519607 0.032131 6 N : -0.656100 -0.009127 7 C : 0.278511 0.003040 8 C : -0.092834 -0.000460 9 H : 0.156978 0.000317 10 C : -0.063991 0.004134 11 H : 0.155362 -0.000183 12 C : -0.099816 -0.000151 13 H : 0.156391 0.000668 14 C : 0.228897 0.005291 15 H : 0.165980 0.001426 16 C : 0.279165 0.006140 17 C : -0.099947 -0.002265 18 H : 0.154857 0.000389 19 C : -0.066089 0.007605 20 H : 0.153051 -0.000302 21 C : -0.108338 -0.001789 22 H : 0.154892 0.000737 23 C : 0.225149 0.007561 24 H : 0.168678 0.001991 25 C : 0.278148 0.003077 26 C : -0.092649 -0.000494 27 H : 0.156819 0.000317 28 C : -0.063686 0.004170 29 H : 0.155341 -0.000184 30 C : -0.100120 -0.000174 31 H : 0.156391 0.000672 32 C : 0.229186 0.005319 33 H : 0.165944 0.001443 34 C : 0.279119 0.006162 35 C : -0.100398 -0.002243 36 H : 0.154827 0.000395 37 C : -0.066112 0.007591 38 H : 0.153058 -0.000302 39 C : -0.107999 -0.001756 40 H : 0.154799 0.000738 41 C : 0.224711 0.007506 42 H : 0.168362 0.001994 43 C : 0.180180 0.003717 44 H : 0.159973 -0.000100 45 C : 0.086922 0.002574 46 H : 0.179818 -0.000040 47 H : 0.159306 -0.000426 48 C : 0.086587 0.002605 49 H : 0.179967 -0.000041 50 H : 0.159394 -0.000413 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.261592 s : 6.261592 pz : 4.316892 p : 12.932281 px : 4.308090 py : 4.307299 dz2 : 1.079840 d : 6.314751 dxz : 1.366620 dyz : 1.365843 dx2y2 : 1.413063 dxy : 1.089385 f0 : 0.021800 f : 0.050551 f+1 : 0.009605 f-1 : 0.009577 f+2 : 0.002571 f-2 : 0.000220 f+3 : 0.003488 f-3 : 0.003290 g0 : 0.000325 g : 0.000645 g+1 : 0.000130 g-1 : 0.000130 g+2 : 0.000014 g-2 : 0.000001 g+3 : 0.000009 g-3 : 0.000009 g+4 : 0.000018 g-4 : 0.000009 1 O s : 3.625514 s : 3.625514 pz : 1.451562 p : 4.716222 px : 1.632254 py : 1.632405 dz2 : 0.019292 d : 0.039041 dxz : 0.009317 dyz : 0.009308 dx2y2 : 0.000651 dxy : 0.000474 f0 : 0.001324 f : 0.002923 f+1 : 0.000732 f-1 : 0.000731 f+2 : 0.000074 f-2 : 0.000061 f+3 : 0.000001 f-3 : 0.000001 2 N s : 3.224614 s : 3.224614 pz : 1.310296 p : 4.015919 px : 1.469908 py : 1.235715 dz2 : 0.072561 d : 0.258105 dxz : 0.068171 dyz : 0.049131 dx2y2 : 0.035854 dxy : 0.032387 f0 : 0.004178 f : 0.024576 f+1 : 0.006059 f-1 : 0.003865 f+2 : 0.003091 f-2 : 0.003459 f+3 : 0.002101 f-3 : 0.001822 3 N s : 3.224556 s : 3.224556 pz : 1.309268 p : 4.016097 px : 1.238226 py : 1.468603 dz2 : 0.072590 d : 0.258121 dxz : 0.048490 dyz : 0.069067 dx2y2 : 0.036012 dxy : 0.031961 f0 : 0.004173 f : 0.024570 f+1 : 0.003691 f-1 : 0.006214 f+2 : 0.003185 f-2 : 0.003421 f+3 : 0.001813 f-3 : 0.002073 4 N s : 3.222120 s : 3.222120 pz : 1.309782 p : 4.014983 px : 1.470775 py : 1.234426 dz2 : 0.081321 d : 0.257595 dxz : 0.078268 dyz : 0.049835 dx2y2 : 0.025988 dxy : 0.022183 f0 : 0.005693 f : 0.024302 f+1 : 0.007010 f-1 : 0.002969 f+2 : 0.003436 f-2 : 0.002898 f+3 : 0.001212 f-3 : 0.001084 5 N s : 3.222714 s : 3.222714 pz : 1.310173 p : 4.015127 px : 1.240214 py : 1.464740 dz2 : 0.081342 d : 0.257465 dxz : 0.050511 dyz : 0.077524 dx2y2 : 0.025801 dxy : 0.022288 f0 : 0.005701 f : 0.024300 f+1 : 0.003101 f-1 : 0.006898 f+2 : 0.003374 f-2 : 0.002929 f+3 : 0.001110 f-3 : 0.001187 6 N s : 3.193901 s : 3.193901 pz : 1.577829 p : 4.140765 px : 1.280684 py : 1.282252 dz2 : 0.039873 d : 0.299860 dxz : 0.046373 dyz : 0.046744 dx2y2 : 0.080014 dxy : 0.086856 f0 : 0.001615 f : 0.021575 f+1 : 0.002607 f-1 : 0.002622 f+2 : 0.003215 f-2 : 0.003199 f+3 : 0.004382 f-3 : 0.003935 7 C s : 2.751715 s : 2.751715 pz : 0.934960 p : 2.824532 px : 1.004823 py : 0.884749 dz2 : 0.034776 d : 0.145242 dxz : 0.052439 dyz : 0.019210 dx2y2 : 0.017877 dxy : 0.020939 8 C s : 2.896197 s : 2.896197 pz : 1.061019 p : 3.108253 px : 1.059950 py : 0.987284 dz2 : 0.021581 d : 0.088385 dxz : 0.026402 dyz : 0.008444 dx2y2 : 0.017983 dxy : 0.013974 9 H s : 0.843022 s : 0.843022 10 C s : 2.902478 s : 2.902478 pz : 1.060464 p : 3.070268 px : 1.078823 py : 0.930981 dz2 : 0.023545 d : 0.091244 dxz : 0.030090 dyz : 0.013370 dx2y2 : 0.015201 dxy : 0.009039 11 H s : 0.844638 s : 0.844638 12 C s : 2.898938 s : 2.898938 pz : 1.065387 p : 3.113011 px : 1.067387 py : 0.980237 dz2 : 0.020233 d : 0.087867 dxz : 0.032207 dyz : 0.010885 dx2y2 : 0.013669 dxy : 0.010873 13 H s : 0.843609 s : 0.843609 14 C s : 2.798757 s : 2.798757 pz : 0.989432 p : 2.844891 px : 0.979458 py : 0.876001 dz2 : 0.032376 d : 0.127456 dxz : 0.034841 dyz : 0.010823 dx2y2 : 0.027598 dxy : 0.021818 15 H s : 0.834020 s : 0.834020 16 C s : 2.753496 s : 2.753496 pz : 0.939394 p : 2.822781 px : 1.013071 py : 0.870315 dz2 : 0.038100 d : 0.144559 dxz : 0.058740 dyz : 0.018275 dx2y2 : 0.014822 dxy : 0.014621 17 C s : 2.895155 s : 2.895155 pz : 1.076249 p : 3.117199 px : 1.057489 py : 0.983460 dz2 : 0.027647 d : 0.087593 dxz : 0.028348 dyz : 0.004580 dx2y2 : 0.015774 dxy : 0.011244 18 H s : 0.845143 s : 0.845143 19 C s : 2.902069 s : 2.902069 pz : 1.085943 p : 3.072197 px : 1.077276 py : 0.908978 dz2 : 0.028962 d : 0.091823 dxz : 0.032191 dyz : 0.013242 dx2y2 : 0.012162 dxy : 0.005266 20 H s : 0.846949 s : 0.846949 21 C s : 2.897844 s : 2.897844 pz : 1.081064 p : 3.122418 px : 1.068018 py : 0.973336 dz2 : 0.024002 d : 0.088075 dxz : 0.035996 dyz : 0.008200 dx2y2 : 0.012319 dxy : 0.007558 22 H s : 0.845108 s : 0.845108 23 C s : 2.798221 s : 2.798221 pz : 1.001912 p : 2.849599 px : 0.985650 py : 0.862037 dz2 : 0.040175 d : 0.127030 dxz : 0.039348 dyz : 0.005853 dx2y2 : 0.023018 dxy : 0.018635 24 H s : 0.831322 s : 0.831322 25 C s : 2.751767 s : 2.751767 pz : 0.934605 p : 2.824900 px : 0.885905 py : 1.004390 dz2 : 0.034647 d : 0.145185 dxz : 0.019052 dyz : 0.052445 dx2y2 : 0.018388 dxy : 0.020652 26 C s : 2.896236 s : 2.896236 pz : 1.061023 p : 3.108053 px : 0.985828 py : 1.061201 dz2 : 0.021559 d : 0.088360 dxz : 0.008265 dyz : 0.026598 dx2y2 : 0.018019 dxy : 0.013920 27 H s : 0.843181 s : 0.843181 28 C s : 2.902476 s : 2.902476 pz : 1.060432 p : 3.069967 px : 0.929256 py : 1.080278 dz2 : 0.023641 d : 0.091243 dxz : 0.013068 dyz : 0.030331 dx2y2 : 0.014873 dxy : 0.009329 29 H s : 0.844659 s : 0.844659 30 C s : 2.898993 s : 2.898993 pz : 1.065469 p : 3.113284 px : 0.979634 py : 1.068181 dz2 : 0.020197 d : 0.087842 dxz : 0.010706 dyz : 0.032343 dx2y2 : 0.014011 dxy : 0.010585 31 H s : 0.843609 s : 0.843609 32 C s : 2.798757 s : 2.798757 pz : 0.988766 p : 2.844586 px : 0.877794 py : 0.978026 dz2 : 0.032370 d : 0.127470 dxz : 0.010535 dyz : 0.035208 dx2y2 : 0.027891 dxy : 0.021466 33 H s : 0.834056 s : 0.834056 34 C s : 2.753541 s : 2.753541 pz : 0.939632 p : 2.822746 px : 0.875032 py : 1.008082 dz2 : 0.038143 d : 0.144594 dxz : 0.019574 dyz : 0.057632 dx2y2 : 0.014760 dxy : 0.014486 35 C s : 2.895210 s : 2.895210 pz : 1.076386 p : 3.117619 px : 0.985778 py : 1.055454 dz2 : 0.027711 d : 0.087570 dxz : 0.005166 dyz : 0.027698 dx2y2 : 0.015244 dxy : 0.011752 36 H s : 0.845173 s : 0.845173 37 C s : 2.901985 s : 2.901985 pz : 1.086214 p : 3.072338 px : 0.913476 py : 1.072648 dz2 : 0.028951 d : 0.091789 dxz : 0.013739 dyz : 0.031718 dx2y2 : 0.011381 dxy : 0.006000 38 H s : 0.846942 s : 0.846942 39 C s : 2.897860 s : 2.897860 pz : 1.081181 p : 3.122045 px : 0.975288 py : 1.065576 dz2 : 0.024042 d : 0.088094 dxz : 0.008915 dyz : 0.035322 dx2y2 : 0.011785 dxy : 0.008031 40 H s : 0.845201 s : 0.845201 41 C s : 2.798234 s : 2.798234 pz : 1.002217 p : 2.849993 px : 0.865251 py : 0.982525 dz2 : 0.040336 d : 0.127062 dxz : 0.006591 dyz : 0.038477 dx2y2 : 0.022504 dxy : 0.019155 42 H s : 0.831638 s : 0.831638 43 C s : 2.792945 s : 2.792945 pz : 1.049970 p : 2.901243 px : 0.919516 py : 0.931757 dz2 : 0.027575 d : 0.125632 dxz : 0.020919 dyz : 0.020239 dx2y2 : 0.024288 dxy : 0.032612 44 H s : 0.840027 s : 0.840027 45 C s : 2.822828 s : 2.822828 pz : 1.037958 p : 2.980695 px : 0.866030 py : 1.076707 dz2 : 0.023710 d : 0.109555 dxz : 0.030243 dyz : 0.009096 dx2y2 : 0.032099 dxy : 0.014408 46 H s : 0.820182 s : 0.820182 47 H s : 0.840694 s : 0.840694 48 C s : 2.822974 s : 2.822974 pz : 1.037329 p : 2.980973 px : 1.083942 py : 0.859702 dz2 : 0.023509 d : 0.109466 dxz : 0.009648 dyz : 0.029903 dx2y2 : 0.032361 dxy : 0.014045 49 H s : 0.820033 s : 0.820033 50 H s : 0.840606 s : 0.840606 SPIN 0 Mns : 0.008597 s : 0.008597 pz : 0.000045 p : 0.009562 px : 0.004723 py : 0.004793 dz2 : 0.176577 d : 3.541490 dxz : 0.778012 dyz : 0.778554 dx2y2 : 0.859035 dxy : 0.949312 f0 : -0.000821 f : 0.003852 f+1 : 0.002063 f-1 : 0.002056 f+2 : 0.000371 f-2 : 0.000016 f+3 : 0.000084 f-3 : 0.000083 g0 : -0.000072 g : -0.000054 g+1 : 0.000007 g-1 : 0.000007 g+2 : 0.000004 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000002 g-4 : 0.000000 1 O s : 0.004621 s : 0.004621 pz : -0.140490 p : 0.218080 px : 0.179466 py : 0.179104 dz2 : 0.000952 d : 0.012274 dxz : 0.005176 dyz : 0.005176 dx2y2 : 0.000518 dxy : 0.000452 f0 : 0.000051 f : 0.001023 f+1 : 0.000424 f-1 : 0.000424 f+2 : 0.000063 f-2 : 0.000060 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.008141 s : 0.008141 pz : 0.003010 p : 0.017935 px : 0.014426 py : 0.000499 dz2 : 0.000850 d : 0.008414 dxz : 0.001341 dyz : 0.000159 dx2y2 : 0.003632 dxy : 0.002432 f0 : 0.000052 f : 0.000342 f+1 : 0.000070 f-1 : 0.000008 f+2 : 0.000057 f-2 : 0.000024 f+3 : 0.000075 f-3 : 0.000055 3 N s : 0.008138 s : 0.008138 pz : 0.002865 p : 0.017950 px : 0.000866 py : 0.014218 dz2 : 0.000846 d : 0.008452 dxz : 0.000196 dyz : 0.001309 dx2y2 : 0.003658 dxy : 0.002443 f0 : 0.000054 f : 0.000343 f+1 : 0.000009 f-1 : 0.000068 f+2 : 0.000055 f-2 : 0.000026 f+3 : 0.000059 f-3 : 0.000072 4 N s : 0.007278 s : 0.007278 pz : 0.001995 p : 0.013627 px : 0.012139 py : -0.000507 dz2 : 0.000879 d : 0.010248 dxz : 0.001512 dyz : 0.000386 dx2y2 : 0.004135 dxy : 0.003336 f0 : 0.000038 f : 0.000430 f+1 : 0.000089 f-1 : 0.000055 f+2 : 0.000065 f-2 : 0.000037 f+3 : 0.000086 f-3 : 0.000060 5 N s : 0.007414 s : 0.007414 pz : 0.002063 p : 0.014112 px : 0.000663 py : 0.011385 dz2 : 0.000878 d : 0.010179 dxz : 0.000365 dyz : 0.001515 dx2y2 : 0.004235 dxy : 0.003186 f0 : 0.000038 f : 0.000427 f+1 : 0.000050 f-1 : 0.000093 f+2 : 0.000066 f-2 : 0.000036 f+3 : 0.000061 f-3 : 0.000082 6 N s : -0.002079 s : -0.002079 pz : -0.014993 p : -0.015050 px : -0.000018 py : -0.000039 dz2 : 0.001326 d : 0.007646 dxz : 0.002606 dyz : 0.002649 dx2y2 : 0.000621 dxy : 0.000444 f0 : 0.000033 f : 0.000357 f+1 : 0.000147 f-1 : 0.000144 f+2 : 0.000016 f-2 : 0.000014 f+3 : 0.000002 f-3 : 0.000001 7 C s : -0.000082 s : -0.000082 pz : 0.000457 p : 0.002374 px : 0.000059 py : 0.001858 dz2 : 0.000008 d : 0.000748 dxz : 0.000716 dyz : 0.000013 dx2y2 : -0.000025 dxy : 0.000036 8 C s : 0.000152 s : 0.000152 pz : -0.000277 p : -0.000852 px : 0.000205 py : -0.000780 dz2 : 0.000037 d : 0.000241 dxz : 0.000078 dyz : 0.000016 dx2y2 : 0.000013 dxy : 0.000097 9 H s : 0.000317 s : 0.000317 10 C s : 0.000245 s : 0.000245 pz : 0.000665 p : 0.003951 px : 0.000146 py : 0.003141 dz2 : -0.000017 d : -0.000062 dxz : -0.000019 dyz : -0.000005 dx2y2 : -0.000013 dxy : -0.000006 11 H s : -0.000183 s : -0.000183 12 C s : 0.000276 s : 0.000276 pz : 0.000081 p : -0.000797 px : 0.000176 py : -0.001054 dz2 : 0.000066 d : 0.000370 dxz : 0.000071 dyz : 0.000054 dx2y2 : 0.000079 dxy : 0.000100 13 H s : 0.000668 s : 0.000668 14 C s : -0.000091 s : -0.000091 pz : 0.000760 p : 0.004480 px : 0.000140 py : 0.003580 dz2 : 0.000455 d : 0.000902 dxz : -0.000019 dyz : 0.000060 dx2y2 : 0.000422 dxy : -0.000018 15 H s : 0.001426 s : 0.001426 16 C s : -0.000006 s : -0.000006 pz : 0.000016 p : 0.005521 px : 0.000125 py : 0.005380 dz2 : -0.000003 d : 0.000625 dxz : 0.000685 dyz : 0.000012 dx2y2 : -0.000031 dxy : -0.000038 17 C s : 0.000041 s : 0.000041 pz : -0.000191 p : -0.002706 px : -0.000014 py : -0.002501 dz2 : 0.000040 d : 0.000400 dxz : 0.000107 dyz : 0.000017 dx2y2 : 0.000027 dxy : 0.000209 18 H s : 0.000389 s : 0.000389 19 C s : 0.000394 s : 0.000394 pz : 0.000238 p : 0.007342 px : 0.000329 py : 0.006775 dz2 : -0.000017 d : -0.000131 dxz : -0.000025 dyz : -0.000049 dx2y2 : -0.000021 dxy : -0.000020 20 H s : -0.000302 s : -0.000302 21 C s : 0.000085 s : 0.000085 pz : -0.000074 p : -0.002398 px : 0.000068 py : -0.002392 dz2 : 0.000049 d : 0.000524 dxz : 0.000169 dyz : 0.000106 dx2y2 : 0.000058 dxy : 0.000143 22 H s : 0.000737 s : 0.000737 23 C s : -0.000115 s : -0.000115 pz : 0.001371 p : 0.007012 px : -0.000102 py : 0.005744 dz2 : 0.000483 d : 0.000663 dxz : 0.000022 dyz : -0.000010 dx2y2 : 0.000181 dxy : -0.000013 24 H s : 0.001991 s : 0.001991 25 C s : -0.000076 s : -0.000076 pz : 0.000441 p : 0.002405 px : 0.001934 py : 0.000030 dz2 : 0.000008 d : 0.000748 dxz : 0.000025 dyz : 0.000703 dx2y2 : -0.000022 dxy : 0.000035 26 C s : 0.000150 s : 0.000150 pz : -0.000277 p : -0.000885 px : -0.000779 py : 0.000170 dz2 : 0.000037 d : 0.000242 dxz : 0.000020 dyz : 0.000073 dx2y2 : 0.000008 dxy : 0.000105 27 H s : 0.000317 s : 0.000317 28 C s : 0.000247 s : 0.000247 pz : 0.000667 p : 0.003987 px : 0.003197 py : 0.000122 dz2 : -0.000018 d : -0.000063 dxz : -0.000006 dyz : -0.000018 dx2y2 : -0.000013 dxy : -0.000008 29 H s : -0.000184 s : -0.000184 30 C s : 0.000272 s : 0.000272 pz : 0.000075 p : -0.000819 px : -0.001113 py : 0.000219 dz2 : 0.000068 d : 0.000373 dxz : 0.000054 dyz : 0.000076 dx2y2 : 0.000096 dxy : 0.000078 31 H s : 0.000672 s : 0.000672 32 C s : -0.000094 s : -0.000094 pz : 0.000817 p : 0.004514 px : 0.003530 py : 0.000168 dz2 : 0.000451 d : 0.000899 dxz : 0.000064 dyz : -0.000021 dx2y2 : 0.000425 dxy : -0.000020 33 H s : 0.001443 s : 0.001443 34 C s : -0.000004 s : -0.000004 pz : 0.000001 p : 0.005529 px : 0.005237 py : 0.000290 dz2 : -0.000001 d : 0.000638 dxz : 0.000056 dyz : 0.000652 dx2y2 : -0.000034 dxy : -0.000035 35 C s : 0.000044 s : 0.000044 pz : -0.000188 p : -0.002689 px : -0.002450 py : -0.000051 dz2 : 0.000041 d : 0.000402 dxz : 0.000017 dyz : 0.000106 dx2y2 : 0.000049 dxy : 0.000189 36 H s : 0.000395 s : 0.000395 37 C s : 0.000394 s : 0.000394 pz : 0.000227 p : 0.007328 px : 0.006605 py : 0.000496 dz2 : -0.000017 d : -0.000131 dxz : -0.000049 dyz : -0.000025 dx2y2 : -0.000020 dxy : -0.000020 38 H s : -0.000302 s : -0.000302 39 C s : 0.000091 s : 0.000091 pz : -0.000067 p : -0.002370 px : -0.002380 py : 0.000077 dz2 : 0.000048 d : 0.000523 dxz : 0.000100 dyz : 0.000174 dx2y2 : 0.000054 dxy : 0.000146 40 H s : 0.000738 s : 0.000738 41 C s : -0.000116 s : -0.000116 pz : 0.001341 p : 0.006943 px : 0.005628 py : -0.000026 dz2 : 0.000493 d : 0.000679 dxz : -0.000011 dyz : 0.000021 dx2y2 : 0.000133 dxy : 0.000043 42 H s : 0.001994 s : 0.001994 43 C s : 0.000030 s : 0.000030 pz : 0.000360 p : 0.003609 px : 0.001618 py : 0.001631 dz2 : 0.000069 d : 0.000078 dxz : -0.000060 dyz : -0.000049 dx2y2 : 0.000035 dxy : 0.000084 44 H s : -0.000100 s : -0.000100 45 C s : 0.000351 s : 0.000351 pz : 0.000663 p : 0.002381 px : 0.001462 py : 0.000257 dz2 : -0.000072 d : -0.000159 dxz : -0.000130 dyz : 0.000013 dx2y2 : -0.000023 dxy : 0.000053 46 H s : -0.000040 s : -0.000040 47 H s : -0.000426 s : -0.000426 48 C s : 0.000354 s : 0.000354 pz : 0.000661 p : 0.002406 px : 0.000231 py : 0.001513 dz2 : -0.000071 d : -0.000154 dxz : 0.000017 dyz : -0.000131 dx2y2 : -0.000021 dxy : 0.000051 49 H s : -0.000041 s : -0.000041 50 H s : -0.000413 s : -0.000413 ***************************** * 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 Mn 24.4608 25.0000 0.5392 6.9225 3.8574 3.0651 1 O 8.7131 8.0000 -0.7131 2.0570 1.9566 0.1004 2 N 7.2782 7.0000 -0.2782 3.0565 3.0557 0.0009 3 N 7.2831 7.0000 -0.2831 3.0569 3.0560 0.0009 4 N 7.3061 7.0000 -0.3061 3.0757 3.0748 0.0008 5 N 7.3045 7.0000 -0.3045 3.0769 3.0760 0.0009 6 N 7.8924 7.0000 -0.8924 3.4351 3.4344 0.0007 7 C 5.8406 6.0000 0.1594 3.9606 3.9606 0.0000 8 C 6.1358 6.0000 -0.1358 3.7603 3.7603 0.0000 9 H 0.8955 1.0000 0.1045 0.9653 0.9653 0.0000 10 C 6.0337 6.0000 -0.0337 3.7316 3.7316 0.0000 11 H 0.8752 1.0000 0.1248 0.9487 0.9487 0.0000 12 C 6.0486 6.0000 -0.0486 3.6746 3.6746 0.0000 13 H 0.8785 1.0000 0.1215 0.9520 0.9520 0.0000 14 C 5.9721 6.0000 0.0279 3.8905 3.8904 0.0000 15 H 0.8777 1.0000 0.1223 0.9476 0.9476 0.0000 16 C 5.8543 6.0000 0.1457 4.0682 4.0682 0.0000 17 C 6.1495 6.0000 -0.1495 3.7572 3.7572 0.0000 18 H 0.8961 1.0000 0.1039 0.9649 0.9649 0.0000 19 C 6.0254 6.0000 -0.0254 3.7304 3.7303 0.0001 20 H 0.8801 1.0000 0.1199 0.9495 0.9495 0.0000 21 C 6.0625 6.0000 -0.0625 3.6654 3.6654 0.0000 22 H 0.8795 1.0000 0.1205 0.9522 0.9522 0.0000 23 C 5.9818 6.0000 0.0182 3.8703 3.8702 0.0000 24 H 0.8707 1.0000 0.1293 0.9529 0.9529 0.0000 25 C 5.8408 6.0000 0.1592 3.9589 3.9588 0.0000 26 C 6.1346 6.0000 -0.1346 3.7591 3.7591 0.0000 27 H 0.8961 1.0000 0.1039 0.9654 0.9654 0.0000 28 C 6.0318 6.0000 -0.0318 3.7313 3.7313 0.0000 29 H 0.8757 1.0000 0.1243 0.9488 0.9488 0.0000 30 C 6.0504 6.0000 -0.0504 3.6748 3.6748 0.0000 31 H 0.8782 1.0000 0.1218 0.9520 0.9520 0.0000 32 C 5.9732 6.0000 0.0268 3.8943 3.8942 0.0000 33 H 0.8776 1.0000 0.1224 0.9475 0.9475 0.0000 34 C 5.8523 6.0000 0.1477 4.0631 4.0630 0.0000 35 C 6.1514 6.0000 -0.1514 3.7601 3.7601 0.0000 36 H 0.8957 1.0000 0.1043 0.9648 0.9648 0.0000 37 C 6.0252 6.0000 -0.0252 3.7333 3.7332 0.0001 38 H 0.8805 1.0000 0.1195 0.9495 0.9495 0.0000 39 C 6.0616 6.0000 -0.0616 3.6668 3.6668 0.0000 40 H 0.8799 1.0000 0.1201 0.9521 0.9521 0.0000 41 C 5.9808 6.0000 0.0192 3.8701 3.8701 0.0000 42 H 0.8712 1.0000 0.1288 0.9531 0.9531 0.0000 43 C 5.6933 6.0000 0.3067 3.5322 3.5322 0.0000 44 H 0.9057 1.0000 0.0943 0.9734 0.9734 0.0000 45 C 5.7122 6.0000 0.2878 3.7649 3.7649 0.0000 46 H 0.8342 1.0000 0.1658 0.9544 0.9544 0.0000 47 H 0.8751 1.0000 0.1249 0.9676 0.9676 0.0000 48 C 5.7198 6.0000 0.2802 3.7685 3.7684 0.0000 49 H 0.8329 1.0000 0.1671 0.9536 0.9536 0.0000 50 H 0.8741 1.0000 0.1259 0.9675 0.9675 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 1.8805 B( 0-Mn, 2-N ) : 0.3220 B( 0-Mn, 3-N ) : 0.3168 B( 0-Mn, 4-N ) : 0.3392 B( 0-Mn, 5-N ) : 0.3434 B( 0-Mn, 6-N ) : 0.3250 B( 2-N , 7-C ) : 1.3367 B( 2-N , 14-C ) : 1.4488 B( 3-N , 25-C ) : 1.3353 B( 3-N , 32-C ) : 1.4545 B( 4-N , 16-C ) : 1.3461 B( 4-N , 23-C ) : 1.4073 B( 5-N , 34-C ) : 1.3434 B( 5-N , 41-C ) : 1.4061 B( 6-N , 43-C ) : 0.8774 B( 6-N , 45-C ) : 0.9740 B( 6-N , 48-C ) : 0.9744 B( 7-C , 8-C ) : 1.3767 B( 7-C , 43-C ) : 0.9659 B( 8-C , 9-H ) : 0.9689 B( 8-C , 10-C ) : 1.3147 B( 10-C , 11-H ) : 0.9658 B( 10-C , 12-C ) : 1.3474 B( 12-C , 13-H ) : 0.9685 B( 12-C , 14-C ) : 1.2990 B( 14-C , 15-H ) : 0.9611 B( 16-C , 17-C ) : 1.3512 B( 16-C , 45-C ) : 1.0893 B( 17-C , 18-H ) : 0.9682 B( 17-C , 19-C ) : 1.3315 B( 19-C , 20-H ) : 0.9662 B( 19-C , 21-C ) : 1.3360 B( 21-C , 22-H ) : 0.9681 B( 21-C , 23-C ) : 1.3076 B( 23-C , 24-H ) : 0.9572 B( 25-C , 26-C ) : 1.3759 B( 25-C , 43-C ) : 0.9657 B( 26-C , 27-H ) : 0.9689 B( 26-C , 28-C ) : 1.3142 B( 28-C , 29-H ) : 0.9659 B( 28-C , 30-C ) : 1.3480 B( 30-C , 31-H ) : 0.9692 B( 30-C , 32-C ) : 1.2980 B( 32-C , 33-H ) : 0.9608 B( 34-C , 35-C ) : 1.3514 B( 34-C , 48-C ) : 1.0881 B( 35-C , 36-H ) : 0.9680 B( 35-C , 37-C ) : 1.3346 B( 37-C , 38-H ) : 0.9647 B( 37-C , 39-C ) : 1.3365 B( 39-C , 40-H ) : 0.9677 B( 39-C , 41-C ) : 1.3081 B( 41-C , 42-H ) : 0.9578 B( 43-C , 44-H ) : 0.8583 B( 45-C , 46-H ) : 0.8091 B( 45-C , 47-H ) : 0.8497 B( 48-C , 49-H ) : 0.8098 B( 48-C , 50-H ) : 0.8512 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 15 sec Total time .... 75.089 sec Sum of individual times .... 72.240 sec ( 96.2%) Fock matrix formation .... 65.208 sec ( 86.8%) Split-RI-J .... 7.200 sec ( 11.0% of F) Chain of spheres X .... 45.116 sec ( 69.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 5.466 sec ( 8.4% of F) Basis function eval. .... 0.609 sec ( 11.1% of XC) Density eval. .... 1.271 sec ( 23.3% of XC) XC-Functional eval. .... 0.063 sec ( 1.2% of XC) XC-Potential eval. .... 0.942 sec ( 17.2% of XC) Diagonalization .... 3.088 sec ( 4.1%) Density matrix formation .... 0.153 sec ( 0.2%) Population analysis .... 0.255 sec ( 0.3%) Initial guess .... 0.492 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.319 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) Grid generation .... 3.044 sec ( 4.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2385.795405906584 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 028_Freq_O-.gbw Electron density file ... 028_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.025699, 0.024753 -1.185545) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.12896 1.08334 8.45045 Nuclear contribution : -0.96793 -0.93724 -13.40421 ----------------------------------------- Total Dipole Moment : 0.16103 0.14611 -4.95376 ----------------------------------------- Magnitude (a.u.) : 4.95853 Magnitude (Debye) : 12.60359 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.006978 0.005679 0.004046 Rotational constants in MHz : 209.199197 170.256386 121.281963 Dipole components along the rotational axes: x,y,z [a.u.] : 0.533630 0.012174 -4.929720 x,y,z [Debye]: 1.356380 0.030944 -12.530352 ************************************************************ * 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 ... 51 Basis set dimensions ... 614 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 ( 241.0 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.5 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.7 sec) IBatch 2 (of 2): done ( 34.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 2.6 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) Two electron integral derivatives (RI) ... done ( 150.6 sec) Exchange-correlation integral derivatives ... done ( 172.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 240.1 sec) XC Response fock operator R(S(x)) ... done ( 79.8 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 14.3 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.035128208299 CP-SCF ITERATION 2: 0.004570674980 CP-SCF ITERATION 3: 0.001201940145 CP-SCF ITERATION 4: 0.000296489718 CP-SCF ITERATION 5: 0.000053255535 CP-SCF ITERATION 6: 0.000019839384 CP-SCF ITERATION 7: 0.000002360452 CP-SCF ITERATION 8: 0.000000630388 CP-SCF ITERATION 9: 0.000000174088 CP-SCF ITERATION 10: 0.000000034474 CP-SCF ITERATION 11: 0.000000009852 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.015706898931 CP-SCF ITERATION 2: 0.001768960921 CP-SCF ITERATION 3: 0.000354897826 CP-SCF ITERATION 4: 0.000060073553 CP-SCF ITERATION 5: 0.000022117278 CP-SCF ITERATION 6: 0.000004453693 CP-SCF ITERATION 7: 0.000001804523 CP-SCF ITERATION 8: 0.000000165014 CP-SCF ITERATION 9: 0.000000036515 CP-SCF ITERATION 10: 0.000000009916 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000823214391 CP-SCF ITERATION 2: 0.000276926667 CP-SCF ITERATION 3: 0.000038184881 CP-SCF ITERATION 4: 0.000001588932 CP-SCF ITERATION 5: 0.000000262610 CP-SCF ITERATION 6: 0.000000070180 CP-SCF ITERATION 7: 0.000000019638 CP-SCF ITERATION 8: 0.000000007532 ... done ( 2516.3 sec) Forming perturbed density Hessian contributions ... done ( 5.8 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 ( 5.5 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 606.7 sec) Exchange-correlation Hessian ... done ( 60.3 sec) Dipol derivatives ... done ( 11.8 sec) Total SCF Hessian time: 0 days 1 hours 10 min 10 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2475.3 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: -8.34 cm**-1 ***imaginary mode*** 7: 21.51 cm**-1 8: 29.53 cm**-1 9: 51.36 cm**-1 10: 60.91 cm**-1 11: 79.48 cm**-1 12: 94.05 cm**-1 13: 102.74 cm**-1 14: 105.77 cm**-1 15: 116.04 cm**-1 16: 122.52 cm**-1 17: 128.94 cm**-1 18: 166.20 cm**-1 19: 197.18 cm**-1 20: 210.60 cm**-1 21: 213.22 cm**-1 22: 225.46 cm**-1 23: 228.21 cm**-1 24: 254.00 cm**-1 25: 276.42 cm**-1 26: 277.35 cm**-1 27: 278.64 cm**-1 28: 297.33 cm**-1 29: 314.57 cm**-1 30: 373.73 cm**-1 31: 417.19 cm**-1 32: 420.50 cm**-1 33: 427.76 cm**-1 34: 433.78 cm**-1 35: 445.01 cm**-1 36: 448.96 cm**-1 37: 480.94 cm**-1 38: 488.96 cm**-1 39: 500.57 cm**-1 40: 512.22 cm**-1 41: 581.44 cm**-1 42: 624.89 cm**-1 43: 627.69 cm**-1 44: 639.93 cm**-1 45: 644.04 cm**-1 46: 644.83 cm**-1 47: 659.94 cm**-1 48: 665.37 cm**-1 49: 705.23 cm**-1 50: 750.20 cm**-1 51: 761.41 cm**-1 52: 766.38 cm**-1 53: 768.36 cm**-1 54: 769.85 cm**-1 55: 770.74 cm**-1 56: 789.05 cm**-1 57: 816.88 cm**-1 58: 842.61 cm**-1 59: 853.03 cm**-1 60: 858.51 cm**-1 61: 888.85 cm**-1 62: 897.59 cm**-1 63: 905.09 cm**-1 64: 909.44 cm**-1 65: 919.91 cm**-1 66: 923.71 cm**-1 67: 936.69 cm**-1 68: 956.87 cm**-1 69: 976.37 cm**-1 70: 996.21 cm**-1 71: 998.40 cm**-1 72: 1001.08 cm**-1 73: 1002.45 cm**-1 74: 1015.61 cm**-1 75: 1023.43 cm**-1 76: 1023.82 cm**-1 77: 1028.29 cm**-1 78: 1035.94 cm**-1 79: 1036.13 cm**-1 80: 1036.98 cm**-1 81: 1037.33 cm**-1 82: 1070.41 cm**-1 83: 1070.71 cm**-1 84: 1071.87 cm**-1 85: 1071.95 cm**-1 86: 1104.66 cm**-1 87: 1105.99 cm**-1 88: 1109.84 cm**-1 89: 1112.85 cm**-1 90: 1122.72 cm**-1 91: 1137.52 cm**-1 92: 1140.20 cm**-1 93: 1140.42 cm**-1 94: 1140.69 cm**-1 95: 1140.84 cm**-1 96: 1203.77 cm**-1 97: 1225.52 cm**-1 98: 1231.91 cm**-1 99: 1247.09 cm**-1 100: 1271.57 cm**-1 101: 1286.68 cm**-1 102: 1288.92 cm**-1 103: 1299.27 cm**-1 104: 1299.78 cm**-1 105: 1316.58 cm**-1 106: 1320.39 cm**-1 107: 1330.80 cm**-1 108: 1344.19 cm**-1 109: 1356.43 cm**-1 110: 1375.61 cm**-1 111: 1377.20 cm**-1 112: 1384.66 cm**-1 113: 1398.82 cm**-1 114: 1419.14 cm**-1 115: 1439.71 cm**-1 116: 1465.84 cm**-1 117: 1469.86 cm**-1 118: 1470.46 cm**-1 119: 1474.84 cm**-1 120: 1493.48 cm**-1 121: 1505.37 cm**-1 122: 1506.77 cm**-1 123: 1510.66 cm**-1 124: 1637.88 cm**-1 125: 1638.25 cm**-1 126: 1639.50 cm**-1 127: 1642.32 cm**-1 128: 1663.70 cm**-1 129: 1666.29 cm**-1 130: 1667.16 cm**-1 131: 1667.95 cm**-1 132: 3050.60 cm**-1 133: 3051.94 cm**-1 134: 3070.15 cm**-1 135: 3102.45 cm**-1 136: 3104.88 cm**-1 137: 3192.08 cm**-1 138: 3192.96 cm**-1 139: 3196.87 cm**-1 140: 3197.10 cm**-1 141: 3197.43 cm**-1 142: 3197.61 cm**-1 143: 3201.35 cm**-1 144: 3202.00 cm**-1 145: 3208.50 cm**-1 146: 3209.28 cm**-1 147: 3216.39 cm**-1 148: 3216.99 cm**-1 149: 3220.94 cm**-1 150: 3221.58 cm**-1 151: 3224.48 cm**-1 152: 3225.66 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 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0.000130 -0.000638 0.000230 133 0.000125 -0.000219 0.000498 134 -0.000474 0.003298 -0.002756 135 0.000028 -0.000020 0.000017 136 0.000002 0.000020 -0.000012 137 0.000052 -0.000050 0.000031 138 -0.000008 -0.000067 0.000004 139 0.000155 -0.000392 0.000117 140 -0.000021 -0.000058 0.000011 141 -0.000122 0.000119 -0.000143 142 -0.000208 0.000230 -0.000137 143 -0.000564 0.000490 -0.000381 144 -0.000045 0.000012 -0.000019 145 0.000031 -0.000019 0.000022 146 0.000205 -0.000030 0.000046 147 0.001126 -0.000101 0.000391 148 0.000072 0.000007 0.000032 149 -0.000134 -0.000008 0.000048 150 -0.000661 0.000144 -0.000219 151 -0.000131 0.000145 -0.000101 152 -0.001811 0.000381 -0.000457 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 21.51 0.750742 ( 0.613636 0.591673 -0.155293) 8: 29.53 0.323904 ( 0.385379 -0.418512 -0.015334) 9: 51.36 1.242886 ( -0.701703 -0.620217 -0.604838) 10: 60.91 0.180562 ( -0.293555 0.305972 0.027719) 11: 79.48 4.221919 ( -1.388948 1.513670 -0.039304) 12: 94.05 0.744010 ( -0.400622 -0.375803 0.665045) 13: 102.74 0.518585 ( 0.152805 0.258566 -0.654507) 14: 105.77 1.042316 ( -0.723375 0.719143 -0.043349) 15: 116.04 1.110521 ( -0.331818 -0.188200 0.982344) 16: 122.52 2.729297 ( 1.119244 -1.210920 0.101310) 17: 128.94 5.498203 ( -1.713329 -1.556029 -0.376138) 18: 166.20 10.150193 ( -2.208753 2.295919 0.018879) 19: 197.18 9.058053 ( 2.089478 2.023439 0.773194) 20: 210.60 4.943729 ( -1.643136 -1.494939 0.094815) 21: 213.22 7.496995 ( -1.884417 1.985855 -0.048428) 22: 225.46 3.185242 ( 1.289554 1.225890 -0.139591) 23: 228.21 5.356445 ( -1.528596 1.737639 -0.021199) 24: 254.00 10.478790 ( -2.199860 2.374567 0.028987) 25: 276.42 80.408958 ( -4.214041 7.913317 0.173897) 26: 277.35 23.245622 ( 4.720985 0.778076 0.593735) 27: 278.64 74.234286 ( 6.997819 4.989377 0.609037) 28: 297.33 15.117480 ( -2.540311 -2.297813 1.839663) 29: 314.57 1.648392 ( 0.867538 -0.945345 -0.045747) 30: 373.73 6.385677 ( 1.876138 1.683542 0.177393) 31: 417.19 6.189634 ( 1.864301 -1.645994 0.068693) 32: 420.50 22.965474 ( -3.311047 3.464371 -0.023927) 33: 427.76 13.627856 ( -2.518654 -2.686251 0.261331) 34: 433.78 6.850687 ( 1.760595 1.484553 1.243822) 35: 445.01 18.223449 ( 1.441852 1.308003 3.799163) 36: 448.96 1.034177 ( 0.571731 -0.803750 -0.247561) 37: 480.94 15.079909 ( -1.160476 -1.103541 -3.537711) 38: 488.96 0.272518 ( -0.355172 0.378989 -0.052319) 39: 500.57 7.827312 ( 0.207653 0.100179 -2.788217) 40: 512.22 18.971452 ( 2.966747 -3.187499 0.098570) 41: 581.44 28.552492 ( 3.874162 3.615656 0.685849) 42: 624.89 0.060962 ( -0.198607 0.146679 -0.001544) 43: 627.69 4.017049 ( -1.346019 1.484996 0.008400) 44: 639.93 8.665122 ( -2.133314 -1.970608 0.480413) 45: 644.04 11.289549 ( 2.171541 -2.563965 0.006503) 46: 644.83 7.413624 ( -2.104143 -1.724294 0.114079) 47: 659.94 4.846108 ( 1.512520 -1.598163 0.065330) 48: 665.37 13.786884 ( 0.897723 0.842343 3.503061) 49: 705.23 7.352325 ( 1.973297 1.826748 -0.348446) 50: 750.20 10.958695 ( 2.340285 2.003150 -1.212085) 51: 761.41 38.375998 ( 4.057309 -4.681223 -0.019873) 52: 766.38 14.705104 ( -2.670026 2.752068 -0.046716) 53: 768.36 48.769083 ( 5.266424 -4.575069 0.320323) 54: 769.85 61.736028 ( 4.671078 5.250713 3.513840) 55: 770.74 0.963091 ( -0.257385 0.395826 -0.860329) 56: 789.05 16.816142 ( -2.775714 3.018503 -0.013984) 57: 816.88 3.025693 ( 1.274873 1.173557 -0.152174) 58: 842.61 2.087120 ( -1.056718 0.972841 -0.155070) 59: 853.03 85.043517 ( -4.153702 -3.786121 -7.311332) 60: 858.51 344.453790 ( 0.804254 0.677341 -18.529657) 61: 888.85 0.894848 ( -0.188455 -0.232232 -0.897442) 62: 897.59 0.379755 ( 0.416796 -0.453073 -0.027585) 63: 905.09 11.236959 ( 2.455264 2.211052 0.565586) 64: 909.44 0.051255 ( 0.028282 0.198925 0.104327) 65: 919.91 1.086419 ( -0.707241 0.751726 0.145387) 66: 923.71 3.772275 ( -0.947130 -0.961593 1.396624) 67: 936.69 52.854792 ( -4.486009 -4.158946 -3.928573) 68: 956.87 15.216237 ( -2.722340 2.793621 -0.027976) 69: 976.37 53.472769 ( -3.945141 -3.737151 4.893090) 70: 996.21 0.682316 ( 0.580693 -0.586589 -0.032004) 71: 998.40 1.108059 ( -0.108642 -0.034637 -1.046449) 72: 1001.08 3.373482 ( 1.822231 0.140409 -0.182327) 73: 1002.45 10.574757 ( -1.956556 -2.532193 0.578484) 74: 1015.61 3.183609 ( 1.314856 -1.205883 -0.024696) 75: 1023.43 63.768691 ( 6.255324 4.938187 -0.503905) 76: 1023.82 40.693698 ( -3.656637 5.227099 0.011714) 77: 1028.29 12.936373 ( -2.328727 -1.866437 -2.007441) 78: 1035.94 0.281582 ( -0.379624 0.364953 -0.065402) 79: 1036.13 0.403933 ( -0.308831 -0.391103 -0.394455) 80: 1036.98 0.073170 ( -0.173092 -0.035753 -0.204770) 81: 1037.33 0.311955 ( 0.219806 0.260168 0.442666) 82: 1070.41 10.747890 ( -2.571772 2.033029 0.025853) 83: 1070.71 17.589916 ( -2.784530 -3.112086 0.388885) 84: 1071.87 1.367828 ( -0.863364 -0.767841 -0.181249) 85: 1071.95 3.672258 ( -1.295281 1.412018 0.026658) 86: 1104.66 0.029842 ( 0.085211 -0.148850 0.020619) 87: 1105.99 33.207477 ( 4.150342 3.907213 0.846067) 88: 1109.84 8.138143 ( 1.999313 -2.034915 0.003258) 89: 1112.85 3.776442 ( -0.508799 -0.436279 -1.824069) 90: 1122.72 7.361044 ( -0.580342 -0.644438 -2.570787) 91: 1137.52 29.588537 ( -3.735331 3.952244 -0.124926) 92: 1140.20 0.311356 ( -0.273563 0.299080 -0.383498) 93: 1140.42 5.228490 ( -0.165754 0.073086 2.279402) 94: 1140.69 8.288608 ( 0.410395 -0.114412 -2.847296) 95: 1140.84 12.744859 ( 2.407896 -2.597119 0.449297) 96: 1203.77 0.405468 ( -0.431583 0.463227 0.068005) 97: 1225.52 1.777047 ( -0.073018 -0.101399 -1.327190) 98: 1231.91 3.353964 ( -1.252305 1.322661 0.190430) 99: 1247.09 7.434005 ( -1.547694 -1.465175 1.700562) 100: 1271.57 7.615503 ( -1.832130 2.062754 0.062035) 101: 1286.68 31.236653 ( 4.484313 -3.333648 0.119919) 102: 1288.92 51.667254 ( 4.744256 5.369535 0.572170) 103: 1299.27 10.821778 ( 0.773214 0.994436 3.038917) 104: 1299.78 2.789508 ( -0.687780 -0.363744 -1.477889) 105: 1316.58 1.408097 ( 0.304235 0.271961 -1.114260) 106: 1320.39 1.773300 ( -0.802776 1.046539 -0.183321) 107: 1330.80 35.192300 ( -4.137739 -4.011770 1.406101) 108: 1344.19 13.052748 ( -2.546603 2.561093 0.091448) 109: 1356.43 9.130843 ( -1.321253 -1.203328 2.436624) 110: 1375.61 5.017156 ( 1.672377 1.487528 0.087006) 111: 1377.20 1.212917 ( -0.720765 0.829760 -0.070093) 112: 1384.66 11.296525 ( -2.305082 2.441458 0.149690) 113: 1398.82 3.530211 ( -1.351271 -1.197245 -0.520463) 114: 1419.14 0.619156 ( -0.610975 0.354254 0.346942) 115: 1439.71 131.644400 ( 2.959317 2.859217 -10.710356) 116: 1465.84 0.942052 ( -0.692137 0.679705 -0.031601) 117: 1469.86 1.260249 ( -1.087670 -0.140510 0.239747) 118: 1470.46 26.354806 ( -3.417309 3.830307 0.074530) 119: 1474.84 47.473059 ( -0.568954 -0.602221 6.840079) 120: 1493.48 70.234569 ( 5.690101 -6.152437 0.069641) 121: 1505.37 1.584640 ( 0.859152 -0.918524 0.053036) 122: 1506.77 9.151507 ( 1.403048 1.315875 2.334831) 123: 1510.66 107.435868 ( -2.948707 -2.761251 9.545496) 124: 1637.88 5.876938 ( -1.672939 1.754122 -0.035590) 125: 1638.25 13.469767 ( -2.494819 2.687856 0.145160) 126: 1639.50 20.197562 ( -0.125846 -0.096622 -4.491368) 127: 1642.32 38.649993 ( -0.547526 -0.626604 6.160972) 128: 1663.70 69.351454 ( -5.482270 6.268665 -0.002376) 129: 1666.29 51.020051 ( 3.690831 -6.114483 0.104464) 130: 1667.16 156.227874 ( 9.775259 7.714350 -1.077496) 131: 1667.95 18.232050 ( 2.635832 2.377349 -2.373321) 132: 3050.60 9.592513 ( 1.010245 -2.627370 -1.291839) 133: 3051.94 21.733473 ( 2.796421 1.242686 3.516992) 134: 3070.15 28.264234 ( 2.048752 1.930221 -4.510110) 135: 3102.45 1.077822 ( -0.187069 0.211383 0.999072) 136: 3104.88 13.288706 ( -0.111399 0.048278 -3.643345) 137: 3192.08 6.351331 ( 0.270504 -2.394350 0.738407) 138: 3192.96 9.109516 ( 2.603925 0.993308 -1.158632) 139: 3196.87 0.287117 ( -0.531946 -0.031790 -0.056035) 140: 3197.10 7.592564 ( -2.336041 1.364068 -0.524212) 141: 3197.43 3.788458 ( 0.213111 1.814437 0.671460) 142: 3197.61 1.415800 ( 0.403601 -0.799605 -0.783286) 143: 3201.35 1.752768 ( 0.552303 -0.710683 0.970906) 144: 3202.00 2.282593 ( -0.483483 0.413589 1.370322) 145: 3208.50 2.476342 ( 0.035101 -0.448593 -1.507937) 146: 3209.28 2.234241 ( 0.237913 -0.058154 1.474536) 147: 3216.39 0.155145 ( 0.181930 -0.323330 0.132304) 148: 3216.99 1.524584 ( 0.208342 -0.041366 -1.216333) 149: 3220.94 2.896745 ( -1.596636 0.031299 0.588659) 150: 3221.58 3.240489 ( 0.302628 1.633263 -0.693799) 151: 3224.48 2.155736 ( -0.345838 1.327347 0.523718) 152: 3225.66 1.441855 ( -1.063999 0.277392 -0.482509) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 146 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 438.40 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 21.51 E(vib) ... 0.56 freq. 29.53 E(vib) ... 0.55 freq. 51.36 E(vib) ... 0.52 freq. 60.91 E(vib) ... 0.51 freq. 79.48 E(vib) ... 0.49 freq. 94.05 E(vib) ... 0.47 freq. 102.74 E(vib) ... 0.46 freq. 105.77 E(vib) ... 0.45 freq. 116.04 E(vib) ... 0.44 freq. 122.52 E(vib) ... 0.43 freq. 128.94 E(vib) ... 0.43 freq. 166.20 E(vib) ... 0.39 freq. 197.18 E(vib) ... 0.35 freq. 210.60 E(vib) ... 0.34 freq. 213.22 E(vib) ... 0.34 freq. 225.46 E(vib) ... 0.33 freq. 228.21 E(vib) ... 0.32 freq. 254.00 E(vib) ... 0.30 freq. 276.42 E(vib) ... 0.28 freq. 277.35 E(vib) ... 0.28 freq. 278.64 E(vib) ... 0.28 freq. 297.33 E(vib) ... 0.27 freq. 314.57 E(vib) ... 0.25 freq. 373.73 E(vib) ... 0.21 freq. 417.19 E(vib) ... 0.18 freq. 420.50 E(vib) ... 0.18 freq. 427.76 E(vib) ... 0.18 freq. 433.78 E(vib) ... 0.17 freq. 445.01 E(vib) ... 0.17 freq. 448.96 E(vib) ... 0.17 freq. 480.94 E(vib) ... 0.15 freq. 488.96 E(vib) ... 0.15 freq. 500.57 E(vib) ... 0.14 freq. 512.22 E(vib) ... 0.14 freq. 581.44 E(vib) ... 0.11 freq. 624.89 E(vib) ... 0.09 freq. 627.69 E(vib) ... 0.09 freq. 639.93 E(vib) ... 0.09 freq. 644.04 E(vib) ... 0.09 freq. 644.83 E(vib) ... 0.09 freq. 659.94 E(vib) ... 0.08 freq. 665.37 E(vib) ... 0.08 freq. 705.23 E(vib) ... 0.07 freq. 750.20 E(vib) ... 0.06 freq. 761.41 E(vib) ... 0.06 freq. 766.38 E(vib) ... 0.06 freq. 768.36 E(vib) ... 0.06 freq. 769.85 E(vib) ... 0.05 freq. 770.74 E(vib) ... 0.05 freq. 789.05 E(vib) ... 0.05 freq. 816.88 E(vib) ... 0.05 freq. 842.61 E(vib) ... 0.04 freq. 853.03 E(vib) ... 0.04 freq. 858.51 E(vib) ... 0.04 freq. 888.85 E(vib) ... 0.04 freq. 897.59 E(vib) ... 0.03 freq. 905.09 E(vib) ... 0.03 freq. 909.44 E(vib) ... 0.03 freq. 919.91 E(vib) ... 0.03 freq. 923.71 E(vib) ... 0.03 freq. 936.69 E(vib) ... 0.03 freq. 956.87 E(vib) ... 0.03 freq. 976.37 E(vib) ... 0.03 freq. 996.21 E(vib) ... 0.02 freq. 998.40 E(vib) ... 0.02 freq. 1001.08 E(vib) ... 0.02 freq. 1002.45 E(vib) ... 0.02 freq. 1015.61 E(vib) ... 0.02 freq. 1023.43 E(vib) ... 0.02 freq. 1023.82 E(vib) ... 0.02 freq. 1028.29 E(vib) ... 0.02 freq. 1035.94 E(vib) ... 0.02 freq. 1036.13 E(vib) ... 0.02 freq. 1036.98 E(vib) ... 0.02 freq. 1037.33 E(vib) ... 0.02 freq. 1070.41 E(vib) ... 0.02 freq. 1070.71 E(vib) ... 0.02 freq. 1071.87 E(vib) ... 0.02 freq. 1071.95 E(vib) ... 0.02 freq. 1104.66 E(vib) ... 0.02 freq. 1105.99 E(vib) ... 0.02 freq. 1109.84 E(vib) ... 0.02 freq. 1112.85 E(vib) ... 0.01 freq. 1122.72 E(vib) ... 0.01 freq. 1137.52 E(vib) ... 0.01 freq. 1140.20 E(vib) ... 0.01 freq. 1140.42 E(vib) ... 0.01 freq. 1140.69 E(vib) ... 0.01 freq. 1140.84 E(vib) ... 0.01 freq. 1203.77 E(vib) ... 0.01 freq. 1225.52 E(vib) ... 0.01 freq. 1231.91 E(vib) ... 0.01 freq. 1247.09 E(vib) ... 0.01 freq. 1271.57 E(vib) ... 0.01 freq. 1286.68 E(vib) ... 0.01 freq. 1288.92 E(vib) ... 0.01 freq. 1299.27 E(vib) ... 0.01 freq. 1299.78 E(vib) ... 0.01 freq. 1316.58 E(vib) ... 0.01 freq. 1320.39 E(vib) ... 0.01 freq. 1330.80 E(vib) ... 0.01 freq. 1344.19 E(vib) ... 0.01 freq. 1356.43 E(vib) ... 0.01 freq. 1375.61 E(vib) ... 0.01 freq. 1377.20 E(vib) ... 0.01 freq. 1384.66 E(vib) ... 0.00 freq. 1398.82 E(vib) ... 0.00 freq. 1419.14 E(vib) ... 0.00 freq. 1439.71 E(vib) ... 0.00 freq. 1465.84 E(vib) ... 0.00 freq. 1469.86 E(vib) ... 0.00 freq. 1470.46 E(vib) ... 0.00 freq. 1474.84 E(vib) ... 0.00 freq. 1493.48 E(vib) ... 0.00 freq. 1505.37 E(vib) ... 0.00 freq. 1506.77 E(vib) ... 0.00 freq. 1510.66 E(vib) ... 0.00 freq. 1637.88 E(vib) ... 0.00 freq. 1638.25 E(vib) ... 0.00 freq. 1639.50 E(vib) ... 0.00 freq. 1642.32 E(vib) ... 0.00 freq. 1663.70 E(vib) ... 0.00 freq. 1666.29 E(vib) ... 0.00 freq. 1667.16 E(vib) ... 0.00 freq. 1667.95 E(vib) ... 0.00 freq. 3050.60 E(vib) ... 0.00 freq. 3051.94 E(vib) ... 0.00 freq. 3070.15 E(vib) ... 0.00 freq. 3102.45 E(vib) ... 0.00 freq. 3104.88 E(vib) ... 0.00 freq. 3192.08 E(vib) ... 0.00 freq. 3192.96 E(vib) ... 0.00 freq. 3196.87 E(vib) ... 0.00 freq. 3197.10 E(vib) ... 0.00 freq. 3197.43 E(vib) ... 0.00 freq. 3197.61 E(vib) ... 0.00 freq. 3201.35 E(vib) ... 0.00 freq. 3202.00 E(vib) ... 0.00 freq. 3208.50 E(vib) ... 0.00 freq. 3209.28 E(vib) ... 0.00 freq. 3216.39 E(vib) ... 0.00 freq. 3216.99 E(vib) ... 0.00 freq. 3220.94 E(vib) ... 0.00 freq. 3221.58 E(vib) ... 0.00 freq. 3224.48 E(vib) ... 0.00 freq. 3225.66 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 ... -2385.79540591 Eh Zero point energy ... 0.40476783 Eh 254.00 kcal/mol Thermal vibrational correction ... 0.02095122 Eh 13.15 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 -2385.36685431 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02378377 Eh 14.92 kcal/mol Non-thermal (ZPE) correction 0.40476783 Eh 254.00 kcal/mol ----------------------------------------------------------------------- Total correction 0.42855160 Eh 268.92 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2385.36685431 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2385.36591010 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: 0.006978 0.005679 0.004046 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 ... 0.00151960 Eh 0.95 kcal/mol Vibrational entropy ... 0.03664766 Eh 23.00 kcal/mol Rotational entropy ... 0.01689717 Eh 10.60 kcal/mol Translational entropy ... 0.02096442 Eh 13.16 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07602886 Eh 47.71 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2385.36591010 Eh Total entropy correction ... -0.07602886 Eh -47.71 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2385.44193895 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.35346695 Eh 221.80 kcal/mol Timings for individual modules: Sum of individual times ... 4300.225 sec (= 71.670 min) GTO integral calculation ... 7.429 sec (= 0.124 min) 0.2 % SCF iterations ... 81.384 sec (= 1.356 min) 1.9 % Analytical frequency calculation... 4211.413 sec (= 70.190 min) 97.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 11 minutes 44 seconds 850 msec