***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.0.1.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Ute Becker : Parallelization Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Dagmar Lenk : GEPOL surface Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2 Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Georgi Stoychev : AutoAux Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Your calculation utilizes the basis: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = propeneneutral.inp | 1> # tetraphenylpropene neutral | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %scf | 9> MaxIter 200 | 10> SOSCFStart 0.00033 | 11> end | 12> | 13> * xyz 0 1 | 14> C -3.06650520056608 1.48704438753225 -0.22760812653353 | 15> C -3.06810805157424 0.69026810999255 -1.48534559700284 | 16> C -2.02689409888512 1.44920501273980 0.63008110010509 | 17> C -0.78648730362397 0.62019865567658 0.50491438337873 newGTO "def2-TZVPP" end | 18> C -0.67921361629806 -0.44607567287386 1.58617962709769 | 19> C -4.26139559561045 2.32114209481438 0.04068956680458 | 20> C 0.42380191787820 1.53037321635264 0.45114578419396 | 21> H -2.06725107394070 2.08129749166732 1.52223969478485 | 22> H -0.83103767867631 0.08545429233582 -0.44932761986780 | 23> C -4.64650591214476 2.66655304928405 1.34649358075790 | 24> C -5.04989710529531 2.79669225068952 -1.01871171798417 | 25> C -6.15893470688441 3.60416977011779 -0.78613470499440 | 26> C -6.51727751714010 3.94757396468534 0.51442403135164 | 27> C -5.75533755965015 3.47105749773275 1.57974585691152 | 28> C -3.88687428088232 -0.43944660650473 -1.60585151658341 | 29> C -2.26948533817477 1.05626341331030 -2.57519842117632 | 30> C -2.28166494918398 0.30839244098647 -3.75072042526056 | 31> C -3.09055608625884 -0.82015105960350 -3.85336394900244 | 32> C -3.89248113820263 -1.19267988692951 -2.77620642895133 | 33> C 0.81820819008928 2.26901096969439 1.57192649427822 | 34> C 1.91277588211915 3.12492856979584 1.51198765140832 | 35> C 1.15771370660979 1.66731904164401 -0.72845149099084 | 36> C 2.25716936817412 2.52137392173368 -0.79200854934963 | 37> C 2.63783188255684 3.25473528470762 0.32810211314832 | 38> H -4.08142969147481 2.28173941975641 2.19770302748993 | 39> H -7.39293827771601 4.57424158070325 0.69982323371126 | 40> H -6.03532446985550 3.71864071171678 2.60664963880303 | 41> H -4.78235420882036 2.53644007578823 -2.04453542910753 | 42> H -6.74950978089244 3.96661432868083 -1.63090958597430 | 43> H -4.52166062948511 -0.73469558119620 -0.76664478411675 | 44> H -3.09805109330209 -1.40904674426151 -4.77393822911103 | 45> H -4.52779856958189 -2.07909899992879 -2.84712656507889 | 46> H -1.63837956287859 1.94476971169460 -2.50034409626568 | 47> H -1.65451808288937 0.61115551348220 -4.59295165203577 | 48> H 0.26740318854824 2.16469265750563 2.51001350142660 | 49> H 0.86651155157690 1.09313289120476 -1.61122546510227 | 50> H 2.82101070681442 2.61069534147959 -1.72408187888248 | 51> H 3.50114961938082 3.92313231420417 0.28172825966232 | 52> H 2.20642703049628 3.69223748921138 2.39877947607748 | 53> C 0.55189923747399 -1.05317640353740 1.85872010237176 | 54> C 0.65330583614456 -2.07591960458671 2.79612782482400 | 55> H 1.44619081423738 -0.71939686512510 1.32872912513963 | 56> C -0.47630604412530 -2.51207467606370 3.48589922048809 | 57> C -1.70647040162681 -1.91749294872092 3.22289247999456 | 58> C -1.80510355053213 -0.89603588104072 2.28015364659327 | 59> H 1.62498513012513 -2.53676102934014 2.99056547632747 | 60> H -0.39598144512287 -3.31359102354909 4.22450458505129 | 61> H -2.60149660281514 -2.25075614839117 3.75405548704137 | 62> H -2.77840443811448 -0.44563633926788 2.07580126414907 | 63> * | 64> | 65> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -3.066505 1.487044 -0.227608 C -3.068108 0.690268 -1.485346 C -2.026894 1.449205 0.630081 C -0.786487 0.620199 0.504914 C -0.679214 -0.446076 1.586180 C -4.261396 2.321142 0.040690 C 0.423802 1.530373 0.451146 H -2.067251 2.081297 1.522240 H -0.831038 0.085454 -0.449328 C -4.646506 2.666553 1.346494 C -5.049897 2.796692 -1.018712 C -6.158935 3.604170 -0.786135 C -6.517278 3.947574 0.514424 C -5.755338 3.471057 1.579746 C -3.886874 -0.439447 -1.605852 C -2.269485 1.056263 -2.575198 C -2.281665 0.308392 -3.750720 C -3.090556 -0.820151 -3.853364 C -3.892481 -1.192680 -2.776206 C 0.818208 2.269011 1.571926 C 1.912776 3.124929 1.511988 C 1.157714 1.667319 -0.728451 C 2.257169 2.521374 -0.792009 C 2.637832 3.254735 0.328102 H -4.081430 2.281739 2.197703 H -7.392938 4.574242 0.699823 H -6.035324 3.718641 2.606650 H -4.782354 2.536440 -2.044535 H -6.749510 3.966614 -1.630910 H -4.521661 -0.734696 -0.766645 H -3.098051 -1.409047 -4.773938 H -4.527799 -2.079099 -2.847127 H -1.638380 1.944770 -2.500344 H -1.654518 0.611156 -4.592952 H 0.267403 2.164693 2.510014 H 0.866512 1.093133 -1.611225 H 2.821011 2.610695 -1.724082 H 3.501150 3.923132 0.281728 H 2.206427 3.692237 2.398779 C 0.551899 -1.053176 1.858720 C 0.653306 -2.075920 2.796128 H 1.446191 -0.719397 1.328729 C -0.476306 -2.512075 3.485899 C -1.706470 -1.917493 3.222892 C -1.805104 -0.896036 2.280154 H 1.624985 -2.536761 2.990565 H -0.395981 -3.313591 4.224505 H -2.601497 -2.250756 3.754055 H -2.778404 -0.445636 2.075801 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.794855 2.810107 -0.430117 1 C 6.0000 0 12.011 -5.797884 1.304418 -2.806896 2 C 6.0000 0 12.011 -3.830275 2.738601 1.190681 3 C 6.0000 0 12.011 -1.486246 1.172006 0.954150 4 C 6.0000 0 12.011 -1.283528 -0.842961 2.997445 5 C 6.0000 0 12.011 -8.052871 4.386323 0.076892 6 C 6.0000 0 12.011 0.800870 2.891986 0.852542 7 H 1.0000 0 1.008 -3.906538 3.933082 2.876616 8 H 1.0000 0 1.008 -1.570434 0.161485 -0.849106 9 C 6.0000 0 12.011 -8.780624 5.039055 2.544504 10 C 6.0000 0 12.011 -9.542923 5.284982 -1.925086 11 C 6.0000 0 12.011 -11.638700 6.810894 -1.485579 12 C 6.0000 0 12.011 -12.315870 7.459834 0.972121 13 C 6.0000 0 12.011 -10.876012 6.559348 2.985287 14 C 6.0000 0 12.011 -7.345128 -0.830434 -3.034620 15 C 6.0000 0 12.011 -4.288706 1.996049 -4.866420 16 C 6.0000 0 12.011 -4.311722 0.582777 -7.087834 17 C 6.0000 0 12.011 -5.840305 -1.549861 -7.281803 18 C 6.0000 0 12.011 -7.355723 -2.253838 -5.246270 19 C 6.0000 0 12.011 1.546189 4.287809 2.970511 20 C 6.0000 0 12.011 3.614623 5.905259 2.857243 21 C 6.0000 0 12.011 2.187762 3.150776 -1.376574 22 C 6.0000 0 12.011 4.265432 4.764706 -1.496679 23 C 6.0000 0 12.011 4.984780 6.150558 0.620023 24 H 1.0000 0 1.008 -7.712784 4.311863 4.153057 25 H 1.0000 0 1.008 -13.970629 8.644064 1.322474 26 H 1.0000 0 1.008 -11.405110 7.027213 4.925854 27 H 1.0000 0 1.008 -9.037340 4.793177 -3.863612 28 H 1.0000 0 1.008 -12.754725 7.495815 -3.081972 29 H 1.0000 0 1.008 -8.544700 -1.388373 -1.448749 30 H 1.0000 0 1.008 -5.854468 -2.662712 -9.021436 31 H 1.0000 0 1.008 -8.556299 -3.928928 -5.380289 32 H 1.0000 0 1.008 -3.096089 3.675082 -4.724966 33 H 1.0000 0 1.008 -3.126586 1.154917 -8.679421 34 H 1.0000 0 1.008 0.505319 4.090676 4.743238 35 H 1.0000 0 1.008 1.637470 2.065722 -3.044775 36 H 1.0000 0 1.008 5.330938 4.933499 -3.258043 37 H 1.0000 0 1.008 6.616214 7.413646 0.532389 38 H 1.0000 0 1.008 4.169543 6.977318 4.533036 39 C 6.0000 0 12.011 1.042938 -1.990215 3.512472 40 C 6.0000 0 12.011 1.234569 -3.922920 5.283916 41 H 1.0000 0 1.008 2.732905 -1.359463 2.510934 42 C 6.0000 0 12.011 -0.900088 -4.747133 6.587395 43 C 6.0000 0 12.011 -3.224762 -3.623537 6.090384 44 C 6.0000 0 12.011 -3.411151 -1.693262 4.308866 45 H 1.0000 0 1.008 3.070777 -4.793784 5.651350 46 H 1.0000 0 1.008 -0.748296 -6.261780 7.983157 47 H 1.0000 0 1.008 -4.916116 -4.253313 7.094137 48 H 1.0000 0 1.008 -5.250423 -0.842131 3.922696 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.488878285893 0.00000000 0.00000000 C 1 2 0 1.348278113193 121.54652774 0.00000000 C 3 1 2 1.497173091114 126.95481917 357.97185608 C 4 3 1 1.522361033064 112.75726409 246.54947675 C 1 2 3 1.481710394684 116.95861107 180.15753194 C 4 3 1 1.515291652734 109.39683712 119.99101272 H 3 1 2 1.094128212511 118.29786071 178.01571948 H 4 3 1 1.094766674137 108.03636651 3.66175667 C 6 1 2 1.404543629164 121.86330043 153.47941468 C 6 1 2 1.403642997254 120.46863368 333.37041684 C 11 6 1 1.391429629227 121.21160160 181.36141331 C 12 11 6 1.392044912061 120.29831830 359.37579293 C 10 6 1 1.389655228614 121.14467859 178.75032409 C 2 1 3 1.400412494796 120.33326138 107.29602696 C 2 1 3 1.399832125209 121.14187567 286.55788450 C 16 2 1 1.393309483301 120.76627496 180.29497082 C 17 16 2 1.392282657124 120.15619780 359.82133514 C 15 2 1 1.391805457847 120.75006402 180.17863590 C 7 4 3 1.399032322113 120.92187686 68.51169115 C 20 7 4 1.390778931205 120.81489449 181.35050514 C 7 4 3 1.396005159133 120.58464936 249.61069576 C 22 7 4 1.393647010408 120.89039810 178.81106287 C 23 22 7 1.391894656503 120.12820460 359.90644909 H 10 6 1 1.091764712217 119.75272567 357.41847109 H 13 12 11 1.092642179679 120.41872439 180.54404940 H 14 10 6 1.092804417541 119.55909488 179.62172315 H 11 6 1 1.091615629376 119.39383330 0.74563917 H 12 11 6 1.092606779956 119.60988065 179.49025077 H 15 2 1 1.092883161754 119.43599094 359.70106537 H 18 17 16 1.092845509547 120.19033262 180.20302982 H 19 15 2 1.092884599678 119.72648211 179.16410683 H 16 2 1 1.092401534162 119.26868729 359.73424870 H 17 16 2 1.092855026673 119.76792977 179.76410039 H 20 7 4 1.092829214910 119.68218327 2.05199339 H 22 7 4 1.092601629058 119.40880610 358.57146615 H 23 22 7 1.093003230925 119.73166234 179.72638409 H 24 23 22 1.092804940528 120.27574158 179.83732528 H 21 20 7 1.092918179596 119.73196746 180.10582036 C 5 4 3 1.399460062509 120.27516926 197.92179507 C 40 5 4 1.391050032048 120.95188188 183.26327408 H 40 5 4 1.091813464141 119.56437982 3.29773352 C 41 40 5 1.393570530938 120.30278948 359.80758976 C 43 41 40 1.391403723763 119.29803232 0.25843713 C 44 43 41 1.393506206366 120.24449336 359.94187133 H 41 40 5 1.092859309079 119.65303478 179.85139192 H 43 41 40 1.092894496762 120.29608658 180.18175911 H 44 43 41 1.092826793743 120.12608629 179.84036263 H 45 44 43 1.091757418664 119.48077497 179.34372805 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.813572207080 0.00000000 0.00000000 C 1 2 0 2.547876386295 121.54652774 0.00000000 C 3 1 2 2.829247117283 126.95481917 357.97185608 C 4 3 1 2.876845429445 112.75726409 246.54947675 C 1 2 3 2.800026855736 116.95861107 180.15753194 C 4 3 1 2.863486236684 109.39683712 119.99101272 H 3 1 2 2.067602677043 118.29786071 178.01571948 H 4 3 1 2.068809194664 108.03636651 3.66175667 C 6 1 2 2.654202802264 121.86330043 153.47941468 C 6 1 2 2.652500854606 120.46863368 333.37041684 C 11 6 1 2.629420933863 121.21160160 181.36141331 C 12 11 6 2.630583649914 120.29831830 359.37579293 C 10 6 1 2.626067802652 121.14467859 178.75032409 C 2 1 3 2.646396089685 120.33326138 107.29602696 C 2 1 3 2.645299350110 121.14187567 286.55788450 C 16 2 1 2.632973343233 120.76627496 180.29497082 C 17 16 2 2.631032922973 120.15619780 359.82133514 C 15 2 1 2.630131147027 120.75006402 180.17863590 C 7 4 3 2.643787941298 120.92187686 68.51169115 C 20 7 4 2.628191292805 120.81489449 181.35050514 C 7 4 3 2.638067432303 120.58464936 249.61069576 C 22 7 4 2.633611177028 120.89039810 178.81106287 C 23 22 7 2.630299708058 120.12820460 359.90644909 H 10 6 1 2.063136308770 119.75272567 357.41847109 H 13 12 11 2.064794481964 120.41872439 180.54404940 H 14 10 6 2.065101067091 119.55909488 179.62172315 H 11 6 1 2.062854583029 119.39383330 0.74563917 H 12 11 6 2.064727586183 119.60988065 179.49025077 H 15 2 1 2.065249872090 119.43599094 359.70106537 H 18 17 16 2.065178719729 120.19033262 180.20302982 H 19 15 2 2.065252589371 119.72648211 179.16410683 H 16 2 1 2.064339727841 119.26868729 359.73424870 H 17 16 2 2.065196704492 119.76792977 179.76410039 H 20 7 4 2.065147927328 119.68218327 2.05199339 H 22 7 4 2.064717852396 119.40880610 358.57146615 H 23 22 7 2.065476769939 119.73166234 179.72638409 H 24 23 22 2.065102055394 120.27574158 179.83732528 H 21 20 7 2.065316046220 119.73196746 180.10582036 C 5 4 3 2.644596253502 120.27516926 197.92179507 C 40 5 4 2.628703599152 120.95188188 183.26327408 H 40 5 4 2.063228436555 119.56437982 3.29773352 C 41 40 5 2.633466651776 120.30278948 359.80758976 C 43 41 40 2.629371979631 119.29803232 0.25843713 C 44 43 41 2.633345095951 120.24449336 359.94187133 H 41 40 5 2.065204797066 119.65303478 179.85139192 H 43 41 40 2.065271292150 120.29608658 180.18175911 H 44 43 41 2.065143351986 120.12608629 179.84036263 H 45 44 43 2.063122525952 119.48077497 179.34372805 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 1 Atom 3C basis set group => 2 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7H basis set group => 3 Atom 8H basis set group => 3 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13C basis set group => 1 Atom 14C basis set group => 1 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20C basis set group => 1 Atom 21C basis set group => 1 Atom 22C basis set group => 1 Atom 23C basis set group => 1 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39C basis set group => 1 Atom 40C basis set group => 1 Atom 41H basis set group => 3 Atom 42C basis set group => 1 Atom 43C basis set group => 1 Atom 44C basis set group => 1 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 442 # of primitive gaussian functions ... 824 # of contracted shells ... 233 # of contracted basis functions ... 505 Highest angular momentum ... 3 Maximum contraction depth ... 6 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 ------------------------------ INTEGRAL EVALUATION ---------------------------- * One electron integrals Pre-screening matrix ... done Shell pair data ... done ( 0.007 sec) ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... propeneneutral Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 184 Basis Dimension Dim .... 505 Nuclear Repulsion ENuc .... 2208.9560926025 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000330 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 200 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.371e-04 Time for diagonalization ... 0.093 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.078 sec Total time needed ... 0.172 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) ... 62180 ( 0.0 sec) # of grid points (after weights+screening) ... 54810 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 54810 Total number of batches ... 883 Average number of points per batch ... 62 Average number of grid points per atom ... 1119 Average number of shells per batch ... 142.58 (61.19%) Average number of basis functions per batch ... 297.97 (59.00%) Average number of large shells per batch ... 98.21 (68.88%) Average number of large basis fcns per batch ... 204.94 (68.78%) Maximum spatial batch extension ... 2.60, 3.17, 2.91 au Average spatial batch extension ... 0.06, 0.06, 0.06 au Time for grid setup = 0.295 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 183.991732947 EX = -126.599195883 EC = -6.146184686 EX+EC = -132.745380568 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) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -1038.9252795388 0.000000000000 0.01265673 0.00017315 0.0991614 0.045454791 1 -1038.9845696584 -0.059290119550 0.01356430 0.00016080 0.0889369 0.037985871 2 -1039.0227038764 -0.038134218010 0.01967294 0.00024182 0.0704655 0.030555554 3 -1039.0660743481 -0.043370471696 0.02751746 0.00037415 0.0412572 0.018597059 4 -1039.0924356449 -0.026361296850 0.00093866 0.00001741 0.0008443 0.000892570 *** 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 5 -1039.09251601 -0.0000803650 0.000316 0.000316 0.000772 0.000017 *** Restarting incremental Fock matrix formation *** 6 -1039.09253092 -0.0000149066 0.000310 0.001247 0.000867 0.000011 7 -1039.09251203 0.0000188899 0.000835 0.000991 0.000559 0.000008 8 -1039.09253441 -0.0000223849 0.000037 0.000158 0.000186 0.000003 9 -1039.09253401 0.0000004045 0.000055 0.000105 0.000112 0.000001 10 -1039.09253466 -0.0000006521 0.000011 0.000040 0.000031 0.000001 11 -1039.09253464 0.0000000230 0.000020 0.000025 0.000024 0.000000 12 -1039.09253467 -0.0000000353 0.000004 0.000018 0.000011 0.000000 13 -1039.09253467 0.0000000033 0.000006 0.000013 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 14 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) ... 242392 ( 0.0 sec) # of grid points (after weights+screening) ... 208558 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 0.9 sec Total number of grid points ... 208558 Total number of batches ... 3282 Average number of points per batch ... 63 Average number of grid points per atom ... 4256 Average number of shells per batch ... 139.95 (60.06%) Average number of basis functions per batch ... 290.62 (57.55%) Average number of large shells per batch ... 93.86 (67.06%) Average number of large basis fcns per batch ... 195.37 (67.22%) Maximum spatial batch extension ... 2.47, 5.69, 2.46 au Average spatial batch extension ... 0.04, 0.04, 0.04 au Final grid set up in 1.2 sec Final integration ... done ( 1.5 sec) Change in XC energy ... -0.001068594 Integrated number of electrons ... 184.000120286 Previous integrated no of electrons ... 183.999311347 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1039.09360327 Eh -28275.17443 eV Components: Nuclear Repulsion : 2208.95609260 Eh 60108.75115 eV Electronic Energy : -3248.04969587 Eh -88383.92558 eV One Electron Energy: -5796.83003099 Eh -157739.76448 eV Two Electron Energy: 2548.78033512 Eh 69355.83890 eV Virial components: Potential Energy : -2068.51993386 Eh -56287.28899 eV Kinetic Energy : 1029.42633059 Eh 28012.11456 eV Virial Ratio : 2.00939093 DFT components: N(Alpha) : 92.000060143155 electrons N(Beta) : 92.000060143155 electrons N(Total) : 184.000120286310 electrons E(X) : -127.861890971249 Eh E(C) : -7.253278369886 Eh E(XC) : -135.115169341135 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.4729e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.7673e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.7797e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 6.3028e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4723e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (propeneneutral.gbw) **** **** DENSITY FILE WAS UPDATED (propeneneutral.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (propeneneutral.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.061090 -273.7762 1 1.0000 -10.059465 -273.7319 2 1.0000 -10.058196 -273.6974 3 1.0000 -10.057968 -273.6912 4 1.0000 -10.055828 -273.6330 5 1.0000 -10.052962 -273.5550 6 1.0000 -10.052385 -273.5393 7 1.0000 -10.052354 -273.5385 8 1.0000 -10.052190 -273.5340 9 1.0000 -10.051982 -273.5283 10 1.0000 -10.051675 -273.5200 11 1.0000 -10.048978 -273.4466 12 1.0000 -10.048914 -273.4449 13 1.0000 -10.048764 -273.4408 14 1.0000 -10.048627 -273.4370 15 1.0000 -10.048173 -273.4247 16 1.0000 -10.047958 -273.4188 17 1.0000 -10.047677 -273.4112 18 1.0000 -10.047588 -273.4088 19 1.0000 -10.046899 -273.3900 20 1.0000 -10.046396 -273.3763 21 1.0000 -10.046119 -273.3688 22 1.0000 -10.045073 -273.3403 23 1.0000 -10.044829 -273.3337 24 1.0000 -10.044070 -273.3131 25 1.0000 -10.042385 -273.2672 26 1.0000 -10.041750 -273.2499 27 1.0000 -0.840025 -22.8582 28 1.0000 -0.830312 -22.5939 29 1.0000 -0.819552 -22.3011 30 1.0000 -0.815711 -22.1966 31 1.0000 -0.783722 -21.3262 32 1.0000 -0.755457 -20.5570 33 1.0000 -0.715079 -19.4583 34 1.0000 -0.714252 -19.4358 35 1.0000 -0.711233 -19.3536 36 1.0000 -0.709822 -19.3152 37 1.0000 -0.708553 -19.2807 38 1.0000 -0.704959 -19.1829 39 1.0000 -0.690476 -18.7888 40 1.0000 -0.646486 -17.5918 41 1.0000 -0.598635 -16.2897 42 1.0000 -0.581552 -15.8248 43 1.0000 -0.579398 -15.7662 44 1.0000 -0.577407 -15.7120 45 1.0000 -0.572262 -15.5720 46 1.0000 -0.568680 -15.4746 47 1.0000 -0.563772 -15.3410 48 1.0000 -0.543516 -14.7898 49 1.0000 -0.522333 -14.2134 50 1.0000 -0.504465 -13.7272 51 1.0000 -0.496538 -13.5115 52 1.0000 -0.483039 -13.1442 53 1.0000 -0.480671 -13.0797 54 1.0000 -0.453293 -12.3347 55 1.0000 -0.445322 -12.1178 56 1.0000 -0.441057 -12.0018 57 1.0000 -0.433001 -11.7825 58 1.0000 -0.432559 -11.7705 59 1.0000 -0.425827 -11.5874 60 1.0000 -0.422499 -11.4968 61 1.0000 -0.418436 -11.3862 62 1.0000 -0.412663 -11.2291 63 1.0000 -0.404480 -11.0065 64 1.0000 -0.402655 -10.9568 65 1.0000 -0.398716 -10.8496 66 1.0000 -0.398606 -10.8466 67 1.0000 -0.395505 -10.7622 68 1.0000 -0.390845 -10.6354 69 1.0000 -0.381202 -10.3730 70 1.0000 -0.362067 -9.8523 71 1.0000 -0.357054 -9.7159 72 1.0000 -0.354603 -9.6492 73 1.0000 -0.350714 -9.5434 74 1.0000 -0.341175 -9.2838 75 1.0000 -0.338364 -9.2074 76 1.0000 -0.331293 -9.0149 77 1.0000 -0.330496 -8.9932 78 1.0000 -0.325173 -8.8484 79 1.0000 -0.323668 -8.8075 80 1.0000 -0.318559 -8.6684 81 1.0000 -0.314387 -8.5549 82 1.0000 -0.307792 -8.3754 83 1.0000 -0.278107 -7.5677 84 1.0000 -0.251324 -6.8389 85 1.0000 -0.249188 -6.7807 86 1.0000 -0.246795 -6.7156 87 1.0000 -0.244376 -6.6498 88 1.0000 -0.243829 -6.6349 89 1.0000 -0.240876 -6.5546 90 1.0000 -0.228826 -6.2267 91 1.0000 -0.213380 -5.8064 92 0.0000 -0.050132 -1.3642 93 0.0000 -0.029425 -0.8007 94 0.0000 -0.027142 -0.7386 95 0.0000 -0.024861 -0.6765 96 0.0000 -0.019512 -0.5310 97 0.0000 -0.017799 -0.4843 98 0.0000 -0.014390 -0.3916 99 0.0000 -0.010046 -0.2734 100 0.0000 0.033823 0.9204 101 0.0000 0.045317 1.2331 102 0.0000 0.055495 1.5101 103 0.0000 0.056776 1.5449 104 0.0000 0.060284 1.6404 105 0.0000 0.071397 1.9428 106 0.0000 0.085485 2.3262 107 0.0000 0.086818 2.3624 108 0.0000 0.095008 2.5853 109 0.0000 0.097515 2.6535 110 0.0000 0.105937 2.8827 111 0.0000 0.108034 2.9398 112 0.0000 0.110409 3.0044 113 0.0000 0.117343 3.1931 114 0.0000 0.123202 3.3525 115 0.0000 0.125722 3.4211 116 0.0000 0.126683 3.4472 117 0.0000 0.133041 3.6202 118 0.0000 0.137562 3.7433 119 0.0000 0.141545 3.8516 120 0.0000 0.144451 3.9307 121 0.0000 0.145008 3.9459 122 0.0000 0.147400 4.0110 123 0.0000 0.150005 4.0818 124 0.0000 0.166033 4.5180 125 0.0000 0.172049 4.6817 126 0.0000 0.186747 5.0816 127 0.0000 0.199152 5.4192 128 0.0000 0.215758 5.8711 129 0.0000 0.224910 6.1201 130 0.0000 0.236934 6.4473 131 0.0000 0.251001 6.8301 132 0.0000 0.254719 6.9313 133 0.0000 0.260603 7.0914 134 0.0000 0.264416 7.1951 135 0.0000 0.273338 7.4379 136 0.0000 0.275453 7.4955 137 0.0000 0.277147 7.5415 138 0.0000 0.283018 7.7013 139 0.0000 0.284813 7.7501 140 0.0000 0.287756 7.8302 141 0.0000 0.292918 7.9707 142 0.0000 0.299825 8.1587 143 0.0000 0.307353 8.3635 144 0.0000 0.310035 8.4365 145 0.0000 0.313562 8.5324 146 0.0000 0.325382 8.8541 147 0.0000 0.330013 8.9801 148 0.0000 0.338379 9.2078 149 0.0000 0.345305 9.3962 150 0.0000 0.349686 9.5154 151 0.0000 0.355771 9.6810 152 0.0000 0.358542 9.7564 153 0.0000 0.368810 10.0358 154 0.0000 0.377799 10.2804 155 0.0000 0.389947 10.6110 156 0.0000 0.392481 10.6799 157 0.0000 0.397412 10.8141 158 0.0000 0.398810 10.8522 159 0.0000 0.404458 11.0059 160 0.0000 0.407926 11.1002 161 0.0000 0.415412 11.3039 162 0.0000 0.416583 11.3358 163 0.0000 0.422946 11.5089 164 0.0000 0.425757 11.5854 165 0.0000 0.430173 11.7056 166 0.0000 0.439271 11.9532 167 0.0000 0.442704 12.0466 168 0.0000 0.447427 12.1751 169 0.0000 0.453286 12.3345 170 0.0000 0.457406 12.4466 171 0.0000 0.462538 12.5863 172 0.0000 0.462962 12.5978 173 0.0000 0.467893 12.7320 174 0.0000 0.471019 12.8171 175 0.0000 0.472029 12.8446 176 0.0000 0.474904 12.9228 177 0.0000 0.479141 13.0381 178 0.0000 0.484269 13.1776 179 0.0000 0.485945 13.2232 180 0.0000 0.488558 13.2943 181 0.0000 0.493591 13.4313 182 0.0000 0.499745 13.5988 183 0.0000 0.502401 13.6710 184 0.0000 0.516321 14.0498 185 0.0000 0.529252 14.4017 186 0.0000 0.536343 14.5946 187 0.0000 0.538667 14.6579 188 0.0000 0.544892 14.8273 189 0.0000 0.546654 14.8752 190 0.0000 0.550258 14.9733 191 0.0000 0.554287 15.0829 192 0.0000 0.562985 15.3196 193 0.0000 0.565868 15.3981 194 0.0000 0.575568 15.6620 195 0.0000 0.579362 15.7652 196 0.0000 0.584278 15.8990 197 0.0000 0.596704 16.2372 198 0.0000 0.602439 16.3932 199 0.0000 0.604063 16.4374 200 0.0000 0.613130 16.6841 201 0.0000 0.617204 16.7950 202 0.0000 0.618424 16.8282 203 0.0000 0.625126 17.0105 204 0.0000 0.626741 17.0545 205 0.0000 0.632031 17.1984 206 0.0000 0.634503 17.2657 207 0.0000 0.635466 17.2919 208 0.0000 0.640274 17.4227 209 0.0000 0.643224 17.5030 210 0.0000 0.649845 17.6832 211 0.0000 0.653514 17.7830 212 0.0000 0.655407 17.8345 213 0.0000 0.657359 17.8876 214 0.0000 0.664307 18.0767 215 0.0000 0.665187 18.1007 216 0.0000 0.672516 18.3001 217 0.0000 0.676062 18.3966 218 0.0000 0.680902 18.5283 219 0.0000 0.684549 18.6275 220 0.0000 0.688321 18.7302 221 0.0000 0.694399 18.8956 222 0.0000 0.696297 18.9472 223 0.0000 0.696755 18.9597 224 0.0000 0.705030 19.1848 225 0.0000 0.706767 19.2321 226 0.0000 0.711314 19.3559 227 0.0000 0.717601 19.5269 228 0.0000 0.721021 19.6200 229 0.0000 0.723336 19.6830 230 0.0000 0.724943 19.7267 231 0.0000 0.729396 19.8479 232 0.0000 0.731591 19.9076 233 0.0000 0.735181 20.0053 234 0.0000 0.738983 20.1087 235 0.0000 0.747954 20.3529 236 0.0000 0.752499 20.4765 237 0.0000 0.755089 20.5470 238 0.0000 0.762969 20.7614 239 0.0000 0.767232 20.8774 240 0.0000 0.778975 21.1970 241 0.0000 0.782162 21.2837 242 0.0000 0.787578 21.4311 243 0.0000 0.792034 21.5523 244 0.0000 0.797603 21.7039 245 0.0000 0.805820 21.9275 246 0.0000 0.809785 22.0354 247 0.0000 0.821727 22.3603 248 0.0000 0.828620 22.5479 249 0.0000 0.832531 22.6543 250 0.0000 0.847813 23.0702 251 0.0000 0.851362 23.1667 252 0.0000 0.863863 23.5069 253 0.0000 0.864935 23.5361 254 0.0000 0.884073 24.0568 255 0.0000 0.885813 24.1042 256 0.0000 0.911871 24.8133 257 0.0000 0.917369 24.9629 258 0.0000 0.924378 25.1536 259 0.0000 0.930944 25.3323 260 0.0000 0.945309 25.7232 261 0.0000 0.957857 26.0646 262 0.0000 0.965029 26.2598 263 0.0000 0.974209 26.5096 264 0.0000 0.995185 27.0804 265 0.0000 1.017958 27.7001 266 0.0000 1.035938 28.1893 267 0.0000 1.046866 28.4867 268 0.0000 1.053564 28.6689 269 0.0000 1.061063 28.8730 270 0.0000 1.069837 29.1117 271 0.0000 1.078946 29.3596 272 0.0000 1.098234 29.8845 273 0.0000 1.108988 30.1771 274 0.0000 1.127768 30.6881 275 0.0000 1.137087 30.9417 276 0.0000 1.153403 31.3857 277 0.0000 1.170269 31.8446 278 0.0000 1.175673 31.9917 279 0.0000 1.184663 32.2363 280 0.0000 1.192037 32.4370 281 0.0000 1.204788 32.7840 282 0.0000 1.210528 32.9401 283 0.0000 1.216106 33.0919 284 0.0000 1.222317 33.2609 285 0.0000 1.223215 33.2854 286 0.0000 1.225213 33.3397 287 0.0000 1.228720 33.4352 288 0.0000 1.234464 33.5915 289 0.0000 1.240708 33.7614 290 0.0000 1.250588 34.0302 291 0.0000 1.251902 34.0660 292 0.0000 1.257742 34.2249 293 0.0000 1.258948 34.2577 294 0.0000 1.262766 34.3616 295 0.0000 1.268391 34.5147 296 0.0000 1.277484 34.7621 297 0.0000 1.282371 34.8951 298 0.0000 1.287238 35.0275 299 0.0000 1.294105 35.2144 300 0.0000 1.301961 35.4282 301 0.0000 1.306328 35.5470 302 0.0000 1.317213 35.8432 303 0.0000 1.327374 36.1197 304 0.0000 1.337728 36.4014 305 0.0000 1.362991 37.0889 306 0.0000 1.408712 38.3330 307 0.0000 1.421673 38.6857 308 0.0000 1.464939 39.8630 309 0.0000 1.496967 40.7345 310 0.0000 1.508054 41.0362 311 0.0000 1.518032 41.3077 312 0.0000 1.530006 41.6336 313 0.0000 1.537233 41.8302 314 0.0000 1.572013 42.7767 315 0.0000 1.579642 42.9842 316 0.0000 1.582962 43.0746 317 0.0000 1.617925 44.0260 318 0.0000 1.628434 44.3119 319 0.0000 1.630423 44.3661 320 0.0000 1.636059 44.5194 321 0.0000 1.643349 44.7178 322 0.0000 1.644880 44.7594 323 0.0000 1.654383 45.0181 324 0.0000 1.666196 45.3395 325 0.0000 1.668992 45.4156 326 0.0000 1.675442 45.5911 327 0.0000 1.678950 45.6866 328 0.0000 1.689763 45.9808 329 0.0000 1.695264 46.1305 330 0.0000 1.697347 46.1872 331 0.0000 1.703950 46.3668 332 0.0000 1.707792 46.4714 333 0.0000 1.713988 46.6400 334 0.0000 1.716640 46.7122 335 0.0000 1.717663 46.7400 336 0.0000 1.723328 46.8941 337 0.0000 1.726896 46.9912 338 0.0000 1.729855 47.0718 339 0.0000 1.732238 47.1366 340 0.0000 1.734122 47.1879 341 0.0000 1.736781 47.2602 342 0.0000 1.738507 47.3072 343 0.0000 1.740473 47.3607 344 0.0000 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70.1846 442 0.0000 2.582565 70.2752 443 0.0000 2.590204 70.4830 444 0.0000 2.596395 70.6515 445 0.0000 2.601429 70.7885 446 0.0000 2.608277 70.9748 447 0.0000 2.610586 71.0377 448 0.0000 2.620364 71.3037 449 0.0000 2.625308 71.4383 450 0.0000 2.642901 71.9170 451 0.0000 2.660977 72.4089 452 0.0000 2.673043 72.7372 453 0.0000 2.688059 73.1458 454 0.0000 2.692651 73.2708 455 0.0000 2.697437 73.4010 456 0.0000 2.698414 73.4276 457 0.0000 2.702547 73.5400 458 0.0000 2.705346 73.6162 459 0.0000 2.711243 73.7767 460 0.0000 2.716865 73.9297 461 0.0000 2.734703 74.4150 462 0.0000 2.737499 74.4911 463 0.0000 2.816256 76.6342 464 0.0000 2.832824 77.0851 465 0.0000 2.839509 77.2670 466 0.0000 2.844754 77.4097 467 0.0000 2.847183 77.4758 468 0.0000 2.852728 77.6267 469 0.0000 2.854453 77.6736 470 0.0000 2.863127 77.9096 471 0.0000 2.868216 78.0481 472 0.0000 2.881890 78.4202 473 0.0000 2.916952 79.3743 474 0.0000 2.956028 80.4376 475 0.0000 2.966390 80.7196 476 0.0000 2.987216 81.2863 477 0.0000 3.004805 81.7649 478 0.0000 3.036211 82.6195 479 0.0000 3.070351 83.5485 480 0.0000 3.080612 83.8277 481 0.0000 3.083879 83.9166 482 0.0000 3.098065 84.3026 483 0.0000 3.108774 84.5940 484 0.0000 3.152432 85.7820 485 0.0000 3.169950 86.2587 486 0.0000 3.198090 87.0244 487 0.0000 3.210260 87.3556 488 0.0000 3.236937 88.0815 489 0.0000 3.340197 90.8914 490 0.0000 3.349021 91.1315 491 0.0000 3.415187 92.9320 492 0.0000 3.474814 94.5545 493 0.0000 3.534133 96.1686 494 0.0000 3.566331 97.0448 495 0.0000 3.575805 97.3026 496 0.0000 3.591921 97.7411 497 0.0000 3.606946 98.1500 498 0.0000 3.654857 99.4537 499 0.0000 3.693314 100.5002 500 0.0000 3.728145 101.4480 501 0.0000 3.769546 102.5745 502 0.0000 3.905799 106.2822 503 0.0000 4.254390 115.7678 504 0.0000 22.088824 601.0674 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.022188 0.000000 1 C : -0.139001 0.000000 2 C : 0.094739 0.000000 3 C : -0.313484 0.000000 4 C : 0.115597 0.000000 5 C : 0.041603 0.000000 6 C : 0.098893 0.000000 7 H : 0.010099 0.000000 8 H : 0.081025 0.000000 9 C : -0.029749 0.000000 10 C : -0.011141 0.000000 11 C : 0.009716 0.000000 12 C : 0.007312 0.000000 13 C : 0.006514 0.000000 14 C : 0.048838 0.000000 15 C : 0.029094 0.000000 16 C : 0.004287 0.000000 17 C : 0.007020 0.000000 18 C : 0.004308 0.000000 19 C : 0.013119 0.000000 20 C : -0.004114 0.000000 21 C : -0.022404 0.000000 22 C : -0.004932 0.000000 23 C : 0.016512 0.000000 24 H : -0.007240 0.000000 25 H : -0.000923 0.000000 26 H : -0.006606 0.000000 27 H : 0.007430 0.000000 28 H : -0.002972 0.000000 29 H : -0.003806 0.000000 30 H : 0.000812 0.000000 31 H : 0.000574 0.000000 32 H : 0.009569 0.000000 33 H : -0.002062 0.000000 34 H : -0.003950 0.000000 35 H : -0.011049 0.000000 36 H : -0.004264 0.000000 37 H : -0.000978 0.000000 38 H : -0.003955 0.000000 39 C : -0.009919 0.000000 40 C : 0.002974 0.000000 41 H : -0.004413 0.000000 42 C : 0.011724 0.000000 43 C : 0.005808 0.000000 44 C : -0.039013 0.000000 45 H : -0.007222 0.000000 46 H : -0.002267 0.000000 47 H : -0.007531 0.000000 48 H : -0.006758 0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.065186 s : 3.065186 pz : 0.939599 p : 2.871198 px : 0.978564 py : 0.953035 dz2 : 0.009673 d : 0.041429 dxz : 0.008968 dyz : 0.007171 dx2y2 : 0.007487 dxy : 0.008131 1 C s : 3.070523 s : 3.070523 pz : 1.020345 p : 3.026104 px : 1.000519 py : 1.005241 dz2 : 0.010181 d : 0.042373 dxz : 0.007910 dyz : 0.010445 dx2y2 : 0.007274 dxy : 0.006564 2 C s : 3.113115 s : 3.113115 pz : 0.852987 p : 2.756262 px : 0.946217 py : 0.957058 dz2 : 0.007221 d : 0.035884 dxz : 0.007157 dyz : 0.006602 dx2y2 : 0.006787 dxy : 0.008117 3 C s : 3.334289 s : 3.334289 pz : 1.022325 p : 2.868005 px : 0.915329 py : 0.930350 dz2 : 0.012060 d : 0.108008 dxz : 0.027393 dyz : 0.012958 dx2y2 : 0.028382 dxy : 0.027214 f0 : 0.000618 f : 0.003182 f+1 : -0.000088 f-1 : 0.000010 f+2 : -0.000292 f-2 : 0.001327 f+3 : 0.001237 f-3 : 0.000371 4 C s : 2.989679 s : 2.989679 pz : 0.955963 p : 2.851539 px : 0.890669 py : 1.004907 dz2 : 0.007940 d : 0.043186 dxz : 0.009448 dyz : 0.006136 dx2y2 : 0.009585 dxy : 0.010078 5 C s : 3.030384 s : 3.030384 pz : 0.935929 p : 2.886296 px : 0.971928 py : 0.978438 dz2 : 0.010557 d : 0.041717 dxz : 0.010860 dyz : 0.008540 dx2y2 : 0.005904 dxy : 0.005856 6 C s : 2.976705 s : 2.976705 pz : 0.910444 p : 2.880611 px : 0.985089 py : 0.985078 dz2 : 0.011031 d : 0.043791 dxz : 0.010303 dyz : 0.009250 dx2y2 : 0.006327 dxy : 0.006880 7 H s : 0.965832 s : 0.965832 pz : 0.011229 p : 0.024070 px : 0.004373 py : 0.008468 8 H s : 0.886326 s : 0.886326 pz : 0.019435 p : 0.032649 px : 0.004240 py : 0.008974 9 C s : 3.217552 s : 3.217552 pz : 0.911096 p : 2.778990 px : 0.922358 py : 0.945536 dz2 : 0.007769 d : 0.033207 dxz : 0.009400 dyz : 0.006747 dx2y2 : 0.004893 dxy : 0.004397 10 C s : 3.218137 s : 3.218137 pz : 0.869528 p : 2.759940 px : 0.947970 py : 0.942442 dz2 : 0.008158 d : 0.033063 dxz : 0.008183 dyz : 0.005585 dx2y2 : 0.006027 dxy : 0.005110 11 C s : 3.162792 s : 3.162792 pz : 0.887111 p : 2.793400 px : 0.940335 py : 0.965953 dz2 : 0.008051 d : 0.034092 dxz : 0.009766 dyz : 0.006910 dx2y2 : 0.004979 dxy : 0.004386 12 C s : 3.161330 s : 3.161330 pz : 0.961700 p : 2.797401 px : 0.896986 py : 0.938715 dz2 : 0.010356 d : 0.033957 dxz : 0.009047 dyz : 0.007715 dx2y2 : 0.002713 dxy : 0.004127 13 C s : 3.161702 s : 3.161702 pz : 0.854858 p : 2.797632 px : 0.973279 py : 0.969495 dz2 : 0.008788 d : 0.034152 dxz : 0.008215 dyz : 0.005646 dx2y2 : 0.006199 dxy : 0.005305 14 C s : 3.201742 s : 3.201742 pz : 0.831353 p : 2.716098 px : 0.932089 py : 0.952656 dz2 : 0.007265 d : 0.033322 dxz : 0.006954 dyz : 0.007908 dx2y2 : 0.005758 dxy : 0.005437 15 C s : 3.206612 s : 3.206612 pz : 0.928694 p : 2.730990 px : 0.939773 py : 0.862523 dz2 : 0.009664 d : 0.033304 dxz : 0.007291 dyz : 0.007852 dx2y2 : 0.003486 dxy : 0.005011 16 C s : 3.166075 s : 3.166075 pz : 0.898942 p : 2.795679 px : 0.936593 py : 0.960144 dz2 : 0.007236 d : 0.033959 dxz : 0.007083 dyz : 0.008248 dx2y2 : 0.005966 dxy : 0.005427 17 C s : 3.156364 s : 3.156364 pz : 0.884209 p : 2.802705 px : 0.980896 py : 0.937600 dz2 : 0.007392 d : 0.033911 dxz : 0.005758 dyz : 0.008692 dx2y2 : 0.006483 dxy : 0.005586 18 C s : 3.164656 s : 3.164656 pz : 0.961639 p : 2.797090 px : 0.935531 py : 0.899921 dz2 : 0.009936 d : 0.033946 dxz : 0.007300 dyz : 0.007887 dx2y2 : 0.003582 dxy : 0.005241 19 C s : 3.235109 s : 3.235109 pz : 0.874978 p : 2.718314 px : 0.886480 py : 0.956856 dz2 : 0.007385 d : 0.033458 dxz : 0.008618 dyz : 0.006117 dx2y2 : 0.006128 dxy : 0.005208 20 C s : 3.166759 s : 3.166759 pz : 0.882405 p : 2.803247 px : 0.970650 py : 0.950193 dz2 : 0.007601 d : 0.034107 dxz : 0.008122 dyz : 0.007257 dx2y2 : 0.005922 dxy : 0.005205 21 C s : 3.231873 s : 3.231873 pz : 0.896818 p : 2.756942 px : 0.951683 py : 0.908441 dz2 : 0.007217 d : 0.033588 dxz : 0.008167 dyz : 0.007245 dx2y2 : 0.005781 dxy : 0.005179 22 C s : 3.166367 s : 3.166367 pz : 0.874019 p : 2.804533 px : 0.953054 py : 0.977460 dz2 : 0.007730 d : 0.034032 dxz : 0.008692 dyz : 0.005999 dx2y2 : 0.006359 dxy : 0.005253 23 C s : 3.158565 s : 3.158565 pz : 0.963189 p : 2.791076 px : 0.893254 py : 0.934633 dz2 : 0.010146 d : 0.033847 dxz : 0.008114 dyz : 0.007511 dx2y2 : 0.003148 dxy : 0.004928 24 H s : 0.983274 s : 0.983274 pz : 0.010495 p : 0.023966 px : 0.007512 py : 0.005959 25 H s : 0.977264 s : 0.977264 pz : 0.003749 p : 0.023659 px : 0.011509 py : 0.008401 26 H s : 0.982894 s : 0.982894 pz : 0.013855 p : 0.023712 px : 0.004768 py : 0.005090 27 H s : 0.968246 s : 0.968246 pz : 0.014123 p : 0.024324 px : 0.004806 py : 0.005395 28 H s : 0.979314 s : 0.979314 pz : 0.010531 p : 0.023657 px : 0.007402 py : 0.005725 29 H s : 0.980135 s : 0.980135 pz : 0.010658 p : 0.023671 px : 0.008252 py : 0.004762 30 H s : 0.975566 s : 0.975566 pz : 0.011989 p : 0.023622 px : 0.004252 py : 0.007381 31 H s : 0.975797 s : 0.975797 pz : 0.003721 p : 0.023629 px : 0.008258 py : 0.011650 32 H s : 0.966645 s : 0.966645 pz : 0.003769 p : 0.023786 px : 0.008319 py : 0.011698 33 H s : 0.978450 s : 0.978450 pz : 0.010616 p : 0.023612 px : 0.008164 py : 0.004833 34 H s : 0.980185 s : 0.980185 pz : 0.012368 p : 0.023765 px : 0.006918 py : 0.004480 35 H s : 0.987191 s : 0.987191 pz : 0.011390 p : 0.023857 px : 0.004925 py : 0.007543 36 H s : 0.980651 s : 0.980651 pz : 0.012079 p : 0.023613 px : 0.007177 py : 0.004358 37 H s : 0.977333 s : 0.977333 pz : 0.003620 p : 0.023645 px : 0.011278 py : 0.008748 38 H s : 0.980369 s : 0.980369 pz : 0.011279 p : 0.023586 px : 0.004828 py : 0.007479 39 C s : 3.245716 s : 3.245716 pz : 0.907187 p : 2.730800 px : 0.891679 py : 0.931933 dz2 : 0.005210 d : 0.033404 dxz : 0.007805 dyz : 0.004719 dx2y2 : 0.007748 dxy : 0.007922 40 C s : 3.165368 s : 3.165368 pz : 0.973698 p : 2.797517 px : 0.864222 py : 0.959597 dz2 : 0.007016 d : 0.034141 dxz : 0.006774 dyz : 0.005041 dx2y2 : 0.007329 dxy : 0.007980 41 H s : 0.980168 s : 0.980168 pz : 0.007075 p : 0.024246 px : 0.011651 py : 0.005519 42 C s : 3.161447 s : 3.161447 pz : 0.923668 p : 2.792885 px : 0.963513 py : 0.905703 dz2 : 0.004429 d : 0.033944 dxz : 0.008094 dyz : 0.004610 dx2y2 : 0.008635 dxy : 0.008176 43 C s : 3.165742 s : 3.165742 pz : 0.952357 p : 2.794360 px : 0.876233 py : 0.965770 dz2 : 0.005383 d : 0.034090 dxz : 0.007991 dyz : 0.004733 dx2y2 : 0.008125 dxy : 0.007859 44 C s : 3.249342 s : 3.249342 pz : 0.968222 p : 2.756152 px : 0.866168 py : 0.921763 dz2 : 0.006779 d : 0.033518 dxz : 0.006814 dyz : 0.005005 dx2y2 : 0.007024 dxy : 0.007896 45 H s : 0.983577 s : 0.983577 pz : 0.004609 p : 0.023645 px : 0.012782 py : 0.006253 46 H s : 0.978637 s : 0.978637 pz : 0.009611 p : 0.023630 px : 0.003573 py : 0.010445 47 H s : 0.983903 s : 0.983903 pz : 0.007034 p : 0.023628 px : 0.011337 py : 0.005256 48 H s : 0.982372 s : 0.982372 pz : 0.004918 p : 0.024386 px : 0.012965 py : 0.006503 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 21 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 22 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 23 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 28 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 29 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 30 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 31 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 32 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 33 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 34 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 35 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 36 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 37 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 38 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 39 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 40 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 41 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 42 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 43 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 44 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 45 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 46 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 47 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 48 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.004595 0.000000 1 C : -0.020266 0.000000 2 C : 0.232581 0.000000 3 C : -1.019773 0.000000 4 C : 0.202166 0.000000 5 C : -0.021267 0.000000 6 C : 0.206534 0.000000 7 H : 0.048949 0.000000 8 H : 0.186859 0.000000 9 C : -0.024620 0.000000 10 C : -0.021326 0.000000 11 C : -0.029380 0.000000 12 C : -0.032839 0.000000 13 C : -0.030100 0.000000 14 C : -0.015925 0.000000 15 C : -0.025994 0.000000 16 C : -0.031738 0.000000 17 C : -0.032147 0.000000 18 C : -0.027895 0.000000 19 C : 0.000347 0.000000 20 C : -0.027000 0.000000 21 C : -0.007645 0.000000 22 C : -0.029512 0.000000 23 C : -0.035244 0.000000 24 H : 0.029413 0.000000 25 H : 0.031530 0.000000 26 H : 0.031736 0.000000 27 H : 0.035484 0.000000 28 H : 0.032691 0.000000 29 H : 0.035077 0.000000 30 H : 0.032574 0.000000 31 H : 0.033818 0.000000 32 H : 0.036324 0.000000 33 H : 0.032794 0.000000 34 H : 0.037214 0.000000 35 H : 0.036115 0.000000 36 H : 0.031728 0.000000 37 H : 0.031841 0.000000 38 H : 0.032281 0.000000 39 C : -0.002068 0.000000 40 C : -0.028017 0.000000 41 H : 0.039095 0.000000 42 C : -0.037131 0.000000 43 C : -0.029012 0.000000 44 C : -0.011735 0.000000 45 H : 0.031142 0.000000 46 H : 0.030890 0.000000 47 H : 0.030827 0.000000 48 H : 0.035221 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.846102 s : 2.846102 pz : 1.027874 p : 3.051757 px : 1.035289 py : 0.988594 dz2 : 0.025177 d : 0.106736 dxz : 0.025010 dyz : 0.018426 dx2y2 : 0.017914 dxy : 0.020208 1 C s : 2.849364 s : 2.849364 pz : 1.027270 p : 3.061938 px : 1.007743 py : 1.026924 dz2 : 0.026545 d : 0.108963 dxz : 0.020578 dyz : 0.027638 dx2y2 : 0.016385 dxy : 0.017817 2 C s : 2.779195 s : 2.779195 pz : 0.985298 p : 2.895242 px : 0.967055 py : 0.942889 dz2 : 0.016990 d : 0.092982 dxz : 0.022452 dyz : 0.017233 dx2y2 : 0.019233 dxy : 0.017073 3 C s : 2.956100 s : 2.956100 pz : 1.173236 p : 3.473936 px : 1.150194 py : 1.150506 dz2 : 0.098110 d : 0.530540 dxz : 0.069394 dyz : 0.118059 dx2y2 : 0.113578 dxy : 0.131399 f0 : 0.007141 f : 0.059196 f+1 : 0.006219 f-1 : 0.008579 f+2 : 0.007193 f-2 : 0.010037 f+3 : 0.011177 f-3 : 0.008850 4 C s : 2.772509 s : 2.772509 pz : 0.937811 p : 2.913888 px : 1.041759 py : 0.934317 dz2 : 0.018804 d : 0.111437 dxz : 0.026491 dyz : 0.013037 dx2y2 : 0.025310 dxy : 0.027795 5 C s : 2.848015 s : 2.848015 pz : 1.075935 p : 3.064121 px : 1.006678 py : 0.981507 dz2 : 0.030844 d : 0.109131 dxz : 0.030183 dyz : 0.021161 dx2y2 : 0.011765 dxy : 0.015178 6 C s : 2.769371 s : 2.769371 pz : 1.035080 p : 2.911605 px : 0.939531 py : 0.936994 dz2 : 0.028140 d : 0.112491 dxz : 0.030326 dyz : 0.024257 dx2y2 : 0.015326 dxy : 0.014441 7 H s : 0.881954 s : 0.881954 pz : 0.032997 p : 0.069096 px : 0.012508 py : 0.023591 8 H s : 0.748579 s : 0.748579 pz : 0.032093 p : 0.064562 px : 0.013539 py : 0.018930 9 C s : 2.861406 s : 2.861406 pz : 1.043559 p : 3.074303 px : 1.027392 py : 1.003352 dz2 : 0.022990 d : 0.088911 dxz : 0.025992 dyz : 0.017495 dx2y2 : 0.010201 dxy : 0.012233 10 C s : 2.862292 s : 2.862292 pz : 1.043998 p : 3.070519 px : 1.028014 py : 0.998507 dz2 : 0.023585 d : 0.088514 dxz : 0.023236 dyz : 0.014298 dx2y2 : 0.013034 dxy : 0.014360 11 C s : 2.861764 s : 2.861764 pz : 1.051840 p : 3.076873 px : 1.026290 py : 0.998742 dz2 : 0.023729 d : 0.090743 dxz : 0.026658 dyz : 0.017599 dx2y2 : 0.010553 dxy : 0.012203 12 C s : 2.863336 s : 2.863336 pz : 1.069392 p : 3.079448 px : 1.017144 py : 0.992911 dz2 : 0.030130 d : 0.090055 dxz : 0.025137 dyz : 0.019370 dx2y2 : 0.005049 dxy : 0.010370 13 C s : 2.861736 s : 2.861736 pz : 1.042878 p : 3.077578 px : 1.035106 py : 0.999594 dz2 : 0.024788 d : 0.090786 dxz : 0.023260 dyz : 0.014383 dx2y2 : 0.013482 dxy : 0.014873 14 C s : 2.862733 s : 2.862733 pz : 1.037179 p : 3.063393 px : 1.000791 py : 1.025424 dz2 : 0.020061 d : 0.089798 dxz : 0.017943 dyz : 0.023043 dx2y2 : 0.013693 dxy : 0.015058 15 C s : 2.864422 s : 2.864422 pz : 1.045365 p : 3.071568 px : 1.004473 py : 1.021730 dz2 : 0.027165 d : 0.090004 dxz : 0.019732 dyz : 0.022189 dx2y2 : 0.007887 dxy : 0.013030 16 C s : 2.862716 s : 2.862716 pz : 1.039188 p : 3.078703 px : 1.004061 py : 1.035454 dz2 : 0.020066 d : 0.090319 dxz : 0.017969 dyz : 0.023436 dx2y2 : 0.013855 dxy : 0.014994 17 C s : 2.862956 s : 2.862956 pz : 1.035830 p : 3.079216 px : 1.014477 py : 1.028909 dz2 : 0.020202 d : 0.089975 dxz : 0.015837 dyz : 0.023195 dx2y2 : 0.014897 dxy : 0.015843 18 C s : 2.862662 s : 2.862662 pz : 1.055636 p : 3.075030 px : 1.002040 py : 1.017354 dz2 : 0.027139 d : 0.090203 dxz : 0.019601 dyz : 0.022171 dx2y2 : 0.007961 dxy : 0.013332 19 C s : 2.853190 s : 2.853190 pz : 1.033727 p : 3.057547 px : 1.019258 py : 1.004562 dz2 : 0.021289 d : 0.088916 dxz : 0.022863 dyz : 0.016539 dx2y2 : 0.013398 dxy : 0.014826 20 C s : 2.861655 s : 2.861655 pz : 1.041333 p : 3.074711 px : 1.030409 py : 1.002969 dz2 : 0.021349 d : 0.090634 dxz : 0.022962 dyz : 0.018484 dx2y2 : 0.013313 dxy : 0.014526 21 C s : 2.855137 s : 2.855137 pz : 1.032718 p : 3.063128 px : 1.023500 py : 1.006911 dz2 : 0.021031 d : 0.089380 dxz : 0.022537 dyz : 0.018418 dx2y2 : 0.012829 dxy : 0.014565 22 C s : 2.862099 s : 2.862099 pz : 1.039568 p : 3.077017 px : 1.025437 py : 1.012012 dz2 : 0.021546 d : 0.090396 dxz : 0.023314 dyz : 0.016381 dx2y2 : 0.014165 dxy : 0.014990 23 C s : 2.862746 s : 2.862746 pz : 1.061394 p : 3.082604 px : 1.016092 py : 1.005118 dz2 : 0.028351 d : 0.089895 dxz : 0.022623 dyz : 0.019953 dx2y2 : 0.006519 dxy : 0.012450 24 H s : 0.900542 s : 0.900542 pz : 0.030670 p : 0.070045 px : 0.022194 py : 0.017181 25 H s : 0.900176 s : 0.900176 pz : 0.012274 p : 0.068294 px : 0.032433 py : 0.023588 26 H s : 0.900393 s : 0.900393 pz : 0.038768 p : 0.067871 px : 0.014364 py : 0.014739 27 H s : 0.893802 s : 0.893802 pz : 0.040417 p : 0.070715 px : 0.014829 py : 0.015469 28 H s : 0.899352 s : 0.899352 pz : 0.030033 p : 0.067957 px : 0.021310 py : 0.016614 29 H s : 0.896358 s : 0.896358 pz : 0.030659 p : 0.068565 px : 0.023567 py : 0.014339 30 H s : 0.899266 s : 0.899266 pz : 0.033867 p : 0.068160 px : 0.012984 py : 0.021309 31 H s : 0.898149 s : 0.898149 pz : 0.011714 p : 0.068033 px : 0.023476 py : 0.032842 32 H s : 0.894272 s : 0.894272 pz : 0.011578 p : 0.069404 px : 0.023819 py : 0.034007 33 H s : 0.899107 s : 0.899107 pz : 0.030268 p : 0.068100 px : 0.023193 py : 0.014640 34 H s : 0.893733 s : 0.893733 pz : 0.035070 p : 0.069052 px : 0.020640 py : 0.013342 35 H s : 0.894899 s : 0.894899 pz : 0.032034 p : 0.068986 px : 0.014854 py : 0.022098 36 H s : 0.900236 s : 0.900236 pz : 0.034163 p : 0.068037 px : 0.020676 py : 0.013198 37 H s : 0.899966 s : 0.899966 pz : 0.011610 p : 0.068194 px : 0.031862 py : 0.024721 38 H s : 0.899748 s : 0.899748 pz : 0.032109 p : 0.067971 px : 0.014594 py : 0.021268 39 C s : 2.854090 s : 2.854090 pz : 1.007352 p : 3.059251 px : 1.038555 py : 1.013344 dz2 : 0.012314 d : 0.088727 dxz : 0.020144 dyz : 0.013505 dx2y2 : 0.021350 dxy : 0.021415 40 C s : 2.861598 s : 2.861598 pz : 1.016493 p : 3.075638 px : 1.041835 py : 1.017309 dz2 : 0.016313 d : 0.090781 dxz : 0.018542 dyz : 0.014535 dx2y2 : 0.020062 dxy : 0.021329 41 H s : 0.890884 s : 0.890884 pz : 0.021026 p : 0.070021 px : 0.032959 py : 0.016036 42 C s : 2.862857 s : 2.862857 pz : 1.007757 p : 3.084156 px : 1.067204 py : 1.009195 dz2 : 0.010627 d : 0.090118 dxz : 0.021609 dyz : 0.011688 dx2y2 : 0.024096 dxy : 0.022097 43 C s : 2.861583 s : 2.861583 pz : 1.010284 p : 3.076622 px : 1.046636 py : 1.019702 dz2 : 0.012822 d : 0.090807 dxz : 0.020804 dyz : 0.013521 dx2y2 : 0.022018 dxy : 0.021642 44 C s : 2.854569 s : 2.854569 pz : 1.012784 p : 3.068250 px : 1.038974 py : 1.016492 dz2 : 0.015683 d : 0.088915 dxz : 0.018340 dyz : 0.014314 dx2y2 : 0.019748 dxy : 0.020831 45 H s : 0.900948 s : 0.900948 pz : 0.013818 p : 0.067910 px : 0.035998 py : 0.018094 46 H s : 0.900940 s : 0.900940 pz : 0.027130 p : 0.068170 px : 0.011627 py : 0.029414 47 H s : 0.901226 s : 0.901226 pz : 0.020150 p : 0.067947 px : 0.032232 py : 0.015565 48 H s : 0.893487 s : 0.893487 pz : 0.015005 p : 0.071292 px : 0.037036 py : 0.019251 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 8 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 21 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 22 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 23 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 25 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 26 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 27 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 28 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 29 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 30 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 31 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 32 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 33 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 34 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 35 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 36 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 37 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 38 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 39 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 40 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 41 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 42 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 43 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 44 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 45 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 46 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 47 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 48 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 C 5.9778 6.0000 0.0222 3.8341 3.8341 0.0000 1 C 6.1390 6.0000 -0.1390 3.9242 3.9242 -0.0000 2 C 5.9053 6.0000 0.0947 3.9316 3.9316 -0.0000 3 C 6.3135 6.0000 -0.3135 4.2917 4.2917 -0.0000 4 C 5.8844 6.0000 0.1156 3.8176 3.8176 -0.0000 5 C 5.9584 6.0000 0.0416 3.8852 3.8852 -0.0000 6 C 5.9011 6.0000 0.0989 3.8347 3.8347 0.0000 7 H 0.9899 1.0000 0.0101 0.9994 0.9994 0.0000 8 H 0.9190 1.0000 0.0810 0.9543 0.9543 -0.0000 9 C 6.0297 6.0000 -0.0297 3.8443 3.8443 0.0000 10 C 6.0111 6.0000 -0.0111 3.8399 3.8399 -0.0000 11 C 5.9903 6.0000 0.0097 3.8410 3.8410 -0.0000 12 C 5.9927 6.0000 0.0073 3.8234 3.8234 -0.0000 13 C 5.9935 6.0000 0.0065 3.8533 3.8533 -0.0000 14 C 5.9512 6.0000 0.0488 3.8510 3.8510 0.0000 15 C 5.9709 6.0000 0.0291 3.8527 3.8527 -0.0000 16 C 5.9957 6.0000 0.0043 3.8308 3.8308 -0.0000 17 C 5.9930 6.0000 0.0070 3.8272 3.8272 -0.0000 18 C 5.9957 6.0000 0.0043 3.8445 3.8445 -0.0000 19 C 5.9869 6.0000 0.0131 3.7972 3.7972 -0.0000 20 C 6.0041 6.0000 -0.0041 3.8176 3.8176 0.0000 21 C 6.0224 6.0000 -0.0224 3.8317 3.8317 -0.0000 22 C 6.0049 6.0000 -0.0049 3.8219 3.8219 -0.0000 23 C 5.9835 6.0000 0.0165 3.8157 3.8157 0.0000 24 H 1.0072 1.0000 -0.0072 0.9913 0.9913 0.0000 25 H 1.0009 1.0000 -0.0009 0.9792 0.9792 0.0000 26 H 1.0066 1.0000 -0.0066 0.9793 0.9793 0.0000 27 H 0.9926 1.0000 0.0074 0.9909 0.9909 0.0000 28 H 1.0030 1.0000 -0.0030 0.9789 0.9789 0.0000 29 H 1.0038 1.0000 -0.0038 0.9889 0.9889 -0.0000 30 H 0.9992 1.0000 0.0008 0.9794 0.9794 0.0000 31 H 0.9994 1.0000 0.0006 0.9794 0.9794 -0.0000 32 H 0.9904 1.0000 0.0096 0.9928 0.9928 -0.0000 33 H 1.0021 1.0000 -0.0021 0.9792 0.9792 -0.0000 34 H 1.0040 1.0000 -0.0040 0.9893 0.9893 -0.0000 35 H 1.0110 1.0000 -0.0110 0.9905 0.9905 0.0000 36 H 1.0043 1.0000 -0.0043 0.9795 0.9795 -0.0000 37 H 1.0010 1.0000 -0.0010 0.9795 0.9795 -0.0000 38 H 1.0040 1.0000 -0.0040 0.9794 0.9794 -0.0000 39 C 6.0099 6.0000 -0.0099 3.8097 3.8097 -0.0000 40 C 5.9970 6.0000 0.0030 3.8178 3.8178 -0.0000 41 H 1.0044 1.0000 -0.0044 0.9882 0.9882 -0.0000 42 C 5.9883 6.0000 0.0117 3.8099 3.8099 -0.0000 43 C 5.9942 6.0000 0.0058 3.8117 3.8117 -0.0000 44 C 6.0390 6.0000 -0.0390 3.8157 3.8157 0.0000 45 H 1.0072 1.0000 -0.0072 0.9794 0.9794 -0.0000 46 H 1.0023 1.0000 -0.0023 0.9793 0.9793 0.0000 47 H 1.0075 1.0000 -0.0075 0.9789 0.9789 -0.0000 48 H 1.0068 1.0000 -0.0068 0.9955 0.9955 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 0.9743 B( 0-C , 2-C ) : 1.7918 B( 0-C , 5-C ) : 1.0323 B( 1-C , 14-C ) : 1.3904 B( 1-C , 15-C ) : 1.3927 B( 2-C , 3-C ) : 1.0990 B( 2-C , 7-H ) : 0.9005 B( 3-C , 4-C ) : 0.9706 B( 3-C , 6-C ) : 1.0036 B( 3-C , 8-H ) : 0.9461 B( 4-C , 39-C ) : 1.3637 B( 4-C , 44-C ) : 1.3765 B( 5-C , 9-C ) : 1.3562 B( 5-C , 10-C ) : 1.3699 B( 6-C , 19-C ) : 1.3447 B( 6-C , 21-C ) : 1.3641 B( 9-C , 13-C ) : 1.4006 B( 9-C , 24-H ) : 0.9761 B( 10-C , 11-C ) : 1.3852 B( 10-C , 27-H ) : 0.9752 B( 11-C , 12-C ) : 1.3793 B( 11-C , 28-H ) : 0.9812 B( 12-C , 13-C ) : 1.3705 B( 12-C , 25-H ) : 0.9852 B( 13-C , 26-H ) : 0.9800 B( 14-C , 18-C ) : 1.3809 B( 14-C , 29-H ) : 0.9828 B( 15-C , 16-C ) : 1.3629 B( 15-C , 32-H ) : 0.9784 B( 16-C , 17-C ) : 1.3865 B( 16-C , 33-H ) : 0.9823 B( 17-C , 18-C ) : 1.3787 B( 17-C , 30-H ) : 0.9831 B( 18-C , 31-H ) : 0.9813 B( 19-C , 20-C ) : 1.3693 B( 19-C , 34-H ) : 0.9790 B( 20-C , 23-C ) : 1.3712 B( 20-C , 38-H ) : 0.9786 B( 21-C , 22-C ) : 1.3512 B( 21-C , 35-H ) : 0.9843 B( 22-C , 23-C ) : 1.3874 B( 22-C , 36-H ) : 0.9792 B( 23-C , 37-H ) : 0.9856 B( 39-C , 40-C ) : 1.3684 B( 39-C , 41-H ) : 0.9862 B( 40-C , 42-C ) : 1.3695 B( 40-C , 45-H ) : 0.9807 B( 42-C , 43-C ) : 1.3850 B( 42-C , 46-H ) : 0.9872 B( 43-C , 44-C ) : 1.3469 B( 43-C , 47-H ) : 0.9809 B( 44-C , 48-H ) : 0.9861 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 13 sec Total time .... 73.399 sec Sum of individual times .... 71.487 sec ( 97.4%) Fock matrix formation .... 65.537 sec ( 89.3%) XC integration .... 8.152 sec ( 12.4% of F) Basis function eval. .... 0.368 sec ( 4.5% of XC) Density eval. .... 0.750 sec ( 9.2% of XC) XC-Functional eval. .... 0.141 sec ( 1.7% of XC) XC-Potential eval. .... 0.871 sec ( 10.7% of XC) Diagonalization .... 1.442 sec ( 2.0%) Density matrix formation .... 0.127 sec ( 0.2%) Population analysis .... 0.556 sec ( 0.8%) Initial guess .... 0.658 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.706 sec ( 2.3%) Grid generation .... 1.462 sec ( 2.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1039.093603265783 ------------------------- -------------------- ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 49 Basis set dimensions ... 505 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : 0.000391091 -0.000414200 -0.000535923 2 C : -0.000111140 -0.000009857 -0.000119043 3 C : -0.000159132 0.000447121 0.000559319 4 C : -0.000183138 0.000177645 -0.000304581 5 C : -0.000166827 0.000426505 -0.000420167 6 C : 0.000224549 -0.000141732 -0.000042940 7 C : -0.000064766 -0.000197712 -0.000037192 8 H : 0.000057164 -0.000170107 0.000365811 9 H : 0.000299422 -0.000047180 0.000019620 10 C : 0.000823020 -0.000502493 0.000581385 11 C : 0.000456983 -0.000330834 -0.000509132 12 C : -0.000461218 0.000263289 -0.001007747 13 C : -0.000686393 0.000518423 0.000182148 14 C : -0.000139532 0.000153712 0.000861199 15 C : -0.000153202 0.000300371 0.000830522 16 C : 0.000168756 0.000442326 0.000493900 17 C : 0.000588088 0.000552454 -0.000421026 18 C : 0.000017165 -0.000335190 -0.000592367 19 C : -0.000565443 -0.000727626 0.000101196 20 C : -0.000718856 -0.000484973 0.000530840 21 C : 0.000142564 0.000439772 0.000862244 22 C : -0.000620105 -0.000646154 -0.000501231 23 C : 0.000298164 -0.000068885 -0.000868667 24 C : 0.000639053 0.000509527 -0.000022415 25 H : 0.000014781 0.000125346 0.000203185 26 H : -0.000132881 0.000102841 -0.000006703 27 H : -0.000023543 0.000019215 0.000124671 28 H : -0.000119783 0.000150304 -0.000231514 29 H : -0.000106087 0.000068039 -0.000117939 30 H : -0.000241282 -0.000340923 0.000055681 31 H : -0.000001466 -0.000088698 -0.000147325 32 H : -0.000131353 -0.000142866 0.000019127 33 H : 0.000150184 -0.000006476 -0.000328004 34 H : 0.000100892 0.000015337 -0.000063130 35 H : -0.000058413 0.000332391 0.000214371 36 H : 0.000182779 0.000055556 -0.000174007 37 H : 0.000042839 -0.000016715 -0.000152003 38 H : 0.000159606 0.000124119 0.000005725 39 H : 0.000029778 0.000079904 0.000161143 40 C : 0.000242009 0.000554725 -0.000542355 41 C : 0.001050055 -0.000311039 0.000079027 42 H : 0.000210873 -0.000222341 -0.000009422 43 C : 0.000074069 -0.000679437 0.000603897 44 C : -0.000951235 -0.000161880 0.000326232 45 C : -0.000432992 0.000419281 -0.000473264 46 H : 0.000129448 -0.000109667 0.000055240 47 H : 0.000027294 -0.000118844 0.000125503 48 H : -0.000133154 -0.000023412 0.000074219 49 H : -0.000158685 0.000021039 0.000191889 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0045037447 RMS gradient ... 0.0003714626 MAX gradient ... 0.0010500548 ------- TIMINGS ------- Total SCF gradient time ... 16.806 sec One electron gradient .... 0.186 sec ( 1.1%) Prescreening matrices .... 0.065 sec ( 0.4%) Two electron gradient .... 13.131 sec ( 78.1%) XC gradient .... 3.036 sec ( 18.1%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... propeneneutral.gbw Electron density file ... propeneneutral.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.564091, 1.916983 0.289303) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.03000 0.46546 -0.42601 Nuclear contribution : 1.00416 -0.48978 0.26407 ----------------------------------------- Total Dipole Moment : -0.02584 -0.02432 -0.16195 ----------------------------------------- Magnitude (a.u.) : 0.16579 Magnitude (Debye) : 0.42140 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 49 Central differences ... used Number of displacements ... 294 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >propeneneutral.lastscf Integral program output ... >propeneneutral.lastint Gradient program output ... >propeneneutral.lastgrad Dipole moment program output ... >propeneneutral.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 19.70 cm**-1 7: 30.85 cm**-1 8: 34.73 cm**-1 9: 39.41 cm**-1 10: 51.02 cm**-1 11: 52.72 cm**-1 12: 57.55 cm**-1 13: 66.32 cm**-1 14: 76.00 cm**-1 15: 111.63 cm**-1 16: 142.53 cm**-1 17: 208.61 cm**-1 18: 215.66 cm**-1 19: 225.04 cm**-1 20: 227.76 cm**-1 21: 259.39 cm**-1 22: 292.12 cm**-1 23: 306.17 cm**-1 24: 370.44 cm**-1 25: 413.00 cm**-1 26: 416.35 cm**-1 27: 418.68 cm**-1 28: 421.31 cm**-1 29: 422.61 cm**-1 30: 467.76 cm**-1 31: 483.12 cm**-1 32: 489.36 cm**-1 33: 534.72 cm**-1 34: 600.19 cm**-1 35: 606.21 cm**-1 36: 620.44 cm**-1 37: 620.92 cm**-1 38: 626.54 cm**-1 39: 627.21 cm**-1 40: 633.10 cm**-1 41: 663.88 cm**-1 42: 666.92 cm**-1 43: 716.69 cm**-1 44: 722.13 cm**-1 45: 722.39 cm**-1 46: 725.23 cm**-1 47: 741.52 cm**-1 48: 756.36 cm**-1 49: 780.90 cm**-1 50: 788.65 cm**-1 51: 800.05 cm**-1 52: 840.92 cm**-1 53: 850.08 cm**-1 54: 855.57 cm**-1 55: 860.61 cm**-1 56: 863.87 cm**-1 57: 865.36 cm**-1 58: 921.11 cm**-1 59: 923.85 cm**-1 60: 937.66 cm**-1 61: 942.69 cm**-1 62: 947.65 cm**-1 63: 958.96 cm**-1 64: 994.28 cm**-1 65: 995.35 cm**-1 66: 997.96 cm**-1 67: 998.83 cm**-1 68: 1005.45 cm**-1 69: 1008.69 cm**-1 70: 1008.78 cm**-1 71: 1008.87 cm**-1 72: 1017.01 cm**-1 73: 1017.30 cm**-1 74: 1017.53 cm**-1 75: 1019.71 cm**-1 76: 1052.80 cm**-1 77: 1053.61 cm**-1 78: 1055.11 cm**-1 79: 1056.30 cm**-1 80: 1088.44 cm**-1 81: 1096.65 cm**-1 82: 1097.93 cm**-1 83: 1101.56 cm**-1 84: 1121.03 cm**-1 85: 1157.75 cm**-1 86: 1158.14 cm**-1 87: 1159.97 cm**-1 88: 1161.55 cm**-1 89: 1177.51 cm**-1 90: 1180.04 cm**-1 91: 1181.50 cm**-1 92: 1183.08 cm**-1 93: 1190.32 cm**-1 94: 1201.89 cm**-1 95: 1208.37 cm**-1 96: 1228.31 cm**-1 97: 1268.15 cm**-1 98: 1302.53 cm**-1 99: 1310.96 cm**-1 100: 1314.04 cm**-1 101: 1320.63 cm**-1 102: 1332.07 cm**-1 103: 1371.90 cm**-1 104: 1395.71 cm**-1 105: 1403.68 cm**-1 106: 1407.01 cm**-1 107: 1408.95 cm**-1 108: 1466.96 cm**-1 109: 1469.95 cm**-1 110: 1471.30 cm**-1 111: 1476.58 cm**-1 112: 1516.93 cm**-1 113: 1517.59 cm**-1 114: 1518.75 cm**-1 115: 1526.76 cm**-1 116: 1638.72 cm**-1 117: 1641.72 cm**-1 118: 1646.81 cm**-1 119: 1651.43 cm**-1 120: 1665.73 cm**-1 121: 1668.14 cm**-1 122: 1670.49 cm**-1 123: 1671.68 cm**-1 124: 1698.12 cm**-1 125: 3044.73 cm**-1 126: 3169.38 cm**-1 127: 3178.01 cm**-1 128: 3179.54 cm**-1 129: 3181.13 cm**-1 130: 3183.02 cm**-1 131: 3184.24 cm**-1 132: 3187.77 cm**-1 133: 3188.41 cm**-1 134: 3191.96 cm**-1 135: 3192.73 cm**-1 136: 3195.75 cm**-1 137: 3196.91 cm**-1 138: 3199.17 cm**-1 139: 3200.98 cm**-1 140: 3201.91 cm**-1 141: 3203.67 cm**-1 142: 3206.43 cm**-1 143: 3207.64 cm**-1 144: 3207.85 cm**-1 145: 3208.46 cm**-1 146: 3211.79 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 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 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-0.271955 0.008581 94 -0.016090 -0.379243 0.011987 95 -0.001236 -0.029065 0.000911 96 0.008559 0.178295 -0.013123 97 0.011855 0.252547 -0.018251 98 0.001041 0.023052 -0.001621 99 0.009263 0.279398 -0.010122 100 0.004472 0.135994 -0.004899 101 -0.012404 -0.374662 0.013612 102 0.008909 -0.002610 0.001889 103 0.001732 -0.000526 0.000400 104 -0.014957 0.004321 -0.003143 105 0.003815 -0.008527 0.000607 106 0.007225 -0.016799 0.001182 107 0.011112 -0.025642 0.001748 108 -0.010839 0.013135 -0.000303 109 -0.001679 0.002105 -0.000034 110 0.018049 -0.021727 0.000494 111 -0.021171 0.017894 -0.000254 112 -0.016372 0.013842 -0.000188 113 0.001173 -0.000931 0.000008 114 -0.006258 0.003887 -0.000817 115 -0.012155 0.007591 -0.001578 116 -0.019042 0.011939 -0.002483 117 0.016453 -0.001778 0.000017 118 0.006858 -0.000741 0.000014 119 -0.010475 0.001133 -0.000021 120 0.019480 -0.002063 -0.000066 121 -0.009128 0.000966 0.000039 122 0.003795 -0.000396 -0.000024 123 -0.187161 0.020149 -0.000148 124 -0.070162 0.007577 -0.000082 125 0.111064 -0.011966 0.000121 126 0.001416 -0.000170 0.000038 127 -0.015627 0.001737 -0.000089 128 0.014428 -0.001593 0.000071 129 -0.015121 0.001860 -0.000520 130 -0.005196 0.000653 -0.000220 131 0.008556 -0.001059 0.000332 132 -0.011295 0.001371 -0.000875 133 0.005722 -0.000703 0.000435 134 -0.002824 0.000346 -0.000212 135 -0.209588 0.022153 0.000935 136 0.099062 -0.010479 -0.000447 137 -0.041712 0.004427 0.000190 138 -0.016789 0.001860 -0.000087 139 0.168332 -0.018680 0.000772 140 -0.154958 0.017210 -0.000711 141 0.160363 -0.019904 0.005807 142 0.059201 -0.007345 0.002163 143 -0.094624 0.011752 -0.003445 144 0.126653 -0.015406 0.010066 145 -0.058765 0.007234 -0.004758 146 0.026493 -0.003193 0.002115 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 19.70 0.032453 ( -0.090391 -0.050964 0.147258) 7: 30.85 0.043638 ( 0.153073 0.010659 -0.141751) 8: 34.73 0.059510 ( -0.090732 -0.225408 0.021655) 9: 39.41 0.019190 ( 0.119370 0.030810 -0.063181) 10: 51.02 0.068042 ( -0.027436 -0.194422 0.171724) 11: 52.72 0.043778 ( 0.151278 0.144539 -0.001354) 12: 57.55 0.025637 ( -0.054007 0.130882 0.074770) 13: 66.32 0.271883 ( -0.425895 0.004304 -0.300795) 14: 76.00 0.270117 ( -0.418944 0.048364 -0.303750) 15: 111.63 0.417340 ( 0.134886 0.309653 -0.550691) 16: 142.53 0.577957 ( 0.182610 -0.729537 -0.111290) 17: 208.61 0.132580 ( 0.179474 -0.281692 -0.144979) 18: 215.66 0.700903 ( 0.078012 0.789931 0.266131) 19: 225.04 0.442149 ( 0.201518 -0.509352 0.376961) 20: 227.76 0.993698 ( 0.837272 -0.397970 0.366461) 21: 259.39 0.257798 ( -0.364952 0.340559 0.092885) 22: 292.12 0.218098 ( 0.289637 -0.296984 -0.214496) 23: 306.17 0.554873 ( 0.622057 -0.400866 -0.084998) 24: 370.44 0.938626 ( -0.920778 0.055889 -0.296092) 25: 413.00 0.999022 ( 0.789280 -0.334797 0.513779) 26: 416.35 0.388720 ( 0.533126 0.122864 0.299001) 27: 418.68 0.137265 ( -0.201510 -0.301010 0.077790) 28: 421.31 0.054857 ( 0.185832 -0.138555 0.033557) 29: 422.61 1.939274 ( -1.071430 0.275639 -0.845775) 30: 467.76 0.225318 ( -0.155786 -0.394285 -0.213513) 31: 483.12 2.812887 ( 0.039512 1.569310 -0.590416) 32: 489.36 6.122249 ( -0.636395 2.352122 0.429852) 33: 534.72 7.305414 ( -1.758974 1.976653 -0.551605) 34: 600.19 27.014600 ( -4.600280 0.250569 -2.406084) 35: 606.21 6.401053 ( -1.224139 1.023437 -1.963445) 36: 620.44 0.859070 ( -0.898569 0.032142 0.224969) 37: 620.92 3.390382 ( -1.555425 0.968623 -0.181120) 38: 626.54 0.091084 ( 0.003072 -0.294442 -0.066174) 39: 627.21 0.722762 ( -0.777735 0.224142 -0.260096) 40: 633.10 1.501757 ( 0.666536 -1.025119 0.081355) 41: 663.88 4.385488 ( 0.135751 -1.837395 -0.995509) 42: 666.92 3.744196 ( 0.037487 -1.933726 -0.059119) 43: 716.69 31.017925 ( 3.309562 4.460551 0.410136) 44: 722.13 34.537003 ( -3.307122 -1.257623 -4.692369) 45: 722.39 64.553668 ( 4.467274 -6.530290 1.397295) 46: 725.23 8.017298 ( 2.356662 -1.543675 0.283739) 47: 741.52 5.846134 ( -1.716220 1.694315 -0.173265) 48: 756.36 18.201508 ( -0.730204 -3.204033 -2.720751) 49: 780.90 9.352887 ( 1.027114 2.877322 0.137625) 50: 788.65 21.781205 ( 2.139522 3.542976 -2.156612) 51: 800.05 9.235441 ( 2.915998 -0.775063 0.362872) 52: 840.92 1.821872 ( 0.122843 -0.454598 1.264959) 53: 850.08 3.528789 ( -0.809549 0.936923 -1.412655) 54: 855.57 0.345522 ( 0.128961 0.072118 0.568938) 55: 860.61 0.256897 ( 0.447078 0.234977 -0.042478) 56: 863.87 0.049561 ( 0.194270 -0.054656 -0.093983) 57: 865.36 0.492585 ( -0.085873 0.095332 -0.690017) 58: 921.11 7.004848 ( -0.573048 -2.523042 0.557423) 59: 923.85 5.037755 ( -1.227473 -0.915920 1.640779) 60: 937.66 0.999212 ( 0.652597 -0.030775 -0.756559) 61: 942.69 2.801510 ( 1.418352 -0.233684 0.857426) 62: 947.65 0.743560 ( -0.716056 -0.465059 0.120599) 63: 958.96 2.087851 ( 0.418930 -0.243362 1.361295) 64: 994.28 0.296159 ( -0.054881 0.339208 0.422001) 65: 995.35 0.539646 ( -0.693358 -0.242694 -0.000471) 66: 997.96 0.202266 ( 0.347638 -0.130705 0.253634) 67: 998.83 0.472970 ( 0.413236 0.202749 -0.510978) 68: 1005.45 0.655523 ( 0.775254 -0.080027 0.219316) 69: 1008.69 1.608085 ( 0.910354 0.553443 0.687781) 70: 1008.78 1.441794 ( -0.122513 -0.548879 1.060903) 71: 1008.87 1.167097 ( -0.442507 0.984238 0.050597) 72: 1017.01 0.272948 ( -0.155079 0.496198 0.051828) 73: 1017.30 0.114668 ( 0.222238 -0.125638 0.222471) 74: 1017.53 0.010581 ( 0.084065 -0.046061 -0.037320) 75: 1019.71 0.176161 ( 0.350310 0.005972 0.231102) 76: 1052.80 1.345885 ( -0.559263 0.421957 0.924696) 77: 1053.61 4.388723 ( 1.755604 0.760624 0.853245) 78: 1055.11 9.486564 ( -0.531475 2.621319 -1.527346) 79: 1056.30 5.299566 ( -1.453506 1.268286 1.256319) 80: 1088.44 8.199609 ( 0.467223 -0.843274 -2.696331) 81: 1096.65 7.171514 ( 1.689436 1.570359 -1.360622) 82: 1097.93 1.004256 ( 0.414326 0.442563 0.797952) 83: 1101.56 3.548596 ( -0.661471 0.586950 -1.663293) 84: 1121.03 3.584880 ( -0.605096 -0.732130 1.637902) 85: 1157.75 0.016551 ( -0.073599 -0.000668 -0.105518) 86: 1158.14 0.015797 ( -0.104022 0.048598 0.051133) 87: 1159.97 0.033183 ( 0.075728 -0.002232 0.165659) 88: 1161.55 0.116027 ( -0.134369 0.034226 0.311128) 89: 1177.51 3.297500 ( 1.460849 -0.997818 -0.409610) 90: 1180.04 2.265438 ( -0.181897 1.443587 -0.385238) 91: 1181.50 1.406131 ( -0.340802 0.199106 -1.118187) 92: 1183.08 0.290209 ( -0.234060 -0.480620 -0.066553) 93: 1190.32 0.783383 ( -0.146923 0.851232 -0.192874) 94: 1201.89 0.109267 ( 0.165364 0.266132 0.105335) 95: 1208.37 1.599015 ( 0.366569 -0.575395 1.064689) 96: 1228.31 4.041045 ( 1.730431 0.927955 -0.430757) 97: 1268.15 5.651601 ( 0.120204 -2.159206 0.987411) 98: 1302.53 1.191810 ( 0.526525 -0.025746 -0.955991) 99: 1310.96 0.368252 ( -0.329004 0.430791 -0.272814) 100: 1314.04 0.418674 ( -0.167304 -0.563465 0.270537) 101: 1320.63 0.385253 ( 0.400302 0.249620 -0.403363) 102: 1332.07 0.852669 ( -0.484907 0.206419 -0.758238) 103: 1371.90 9.470447 ( 0.550483 -2.113516 -2.168056) 104: 1395.71 1.028597 ( -0.428360 0.744579 0.539172) 105: 1403.68 1.416530 ( -1.108609 -0.401810 -0.161450) 106: 1407.01 7.573033 ( 0.624229 -1.757912 -2.023146) 107: 1408.95 0.386406 ( 0.347030 -0.445540 0.259751) 108: 1466.96 4.782754 ( -1.391942 -1.284217 1.093635) 109: 1469.95 7.016990 ( -1.952274 -0.075607 -1.788826) 110: 1471.30 10.718184 ( 1.855556 -0.535358 -2.643575) 111: 1476.58 10.040259 ( 0.041835 -1.042940 -2.991786) 112: 1516.93 23.834033 ( 3.790932 -2.134730 2.214904) 113: 1517.59 4.709681 ( 0.194692 -1.397012 1.649283) 114: 1518.75 20.151089 ( -2.465985 -3.406085 1.571177) 115: 1526.76 11.055030 ( -1.742851 2.311987 1.634692) 116: 1638.72 0.780869 ( 0.238700 0.574680 -0.627403) 117: 1641.72 1.238416 ( -0.662901 -0.634392 0.629702) 118: 1646.81 1.761847 ( 0.317433 0.114175 -1.283763) 119: 1651.43 0.412044 ( 0.065532 -0.156972 -0.618958) 120: 1665.73 7.962201 ( -2.037990 1.934938 0.254583) 121: 1668.14 10.240415 ( 1.255729 2.625015 -1.331486) 122: 1670.49 7.277225 ( -2.364374 0.251816 -1.274185) 123: 1671.68 5.541640 ( -1.649671 0.565206 -1.581382) 124: 1698.12 0.016431 ( 0.086395 0.085325 -0.041065) 125: 3044.73 4.742448 ( 0.762989 -2.039097 0.048770) 126: 3169.38 3.586528 ( -0.434133 1.387362 1.213789) 127: 3178.01 3.218951 ( -1.528357 -0.918221 0.199864) 128: 3179.54 0.725742 ( -0.422216 0.547514 -0.497698) 129: 3181.13 1.634775 ( -0.222067 0.411465 1.190024) 130: 3183.02 1.171256 ( -0.937948 0.527542 0.114932) 131: 3184.24 0.185125 ( -0.269598 -0.125096 -0.311116) 132: 3187.77 0.425383 ( 0.237114 0.446779 -0.411763) 133: 3188.41 2.184714 ( -1.386838 -0.060273 0.507702) 134: 3191.96 1.688884 ( 0.077879 -0.037237 -1.296701) 135: 3192.73 8.793013 ( 2.266285 1.909879 0.096559) 136: 3195.75 6.502832 ( 0.387285 -0.940835 -2.338306) 137: 3196.91 8.988067 ( 0.991864 -2.040602 1.959647) 138: 3199.17 10.834767 ( -0.474192 1.148965 3.047915) 139: 3200.98 9.997301 ( -2.577994 1.786297 -0.400489) 140: 3201.91 8.625283 ( -2.183293 -1.796521 0.794373) 141: 3203.67 9.416051 ( -2.965295 -0.249085 0.749021) 142: 3206.43 9.905312 ( 2.537524 1.857300 -0.129317) 143: 3207.64 4.150466 ( 0.580223 -1.932821 0.279305) 144: 3207.85 13.551992 ( 0.441674 -0.641329 3.598001) 145: 3208.46 4.697728 ( 0.071544 1.321187 1.716704) 146: 3211.79 5.870329 ( -2.024042 1.327028 -0.112158) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 141 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 346.47 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 19.70 E(vib) ... 0.56 freq. 30.85 E(vib) ... 0.55 freq. 34.73 E(vib) ... 0.54 freq. 39.41 E(vib) ... 0.54 freq. 51.02 E(vib) ... 0.52 freq. 52.72 E(vib) ... 0.52 freq. 57.55 E(vib) ... 0.51 freq. 66.32 E(vib) ... 0.50 freq. 76.00 E(vib) ... 0.49 freq. 111.63 E(vib) ... 0.45 freq. 142.53 E(vib) ... 0.41 freq. 208.61 E(vib) ... 0.34 freq. 215.66 E(vib) ... 0.34 freq. 225.04 E(vib) ... 0.33 freq. 227.76 E(vib) ... 0.33 freq. 259.39 E(vib) ... 0.30 freq. 292.12 E(vib) ... 0.27 freq. 306.17 E(vib) ... 0.26 freq. 370.44 E(vib) ... 0.21 freq. 413.00 E(vib) ... 0.19 freq. 416.35 E(vib) ... 0.18 freq. 418.68 E(vib) ... 0.18 freq. 421.31 E(vib) ... 0.18 freq. 422.61 E(vib) ... 0.18 freq. 467.76 E(vib) ... 0.16 freq. 483.12 E(vib) ... 0.15 freq. 489.36 E(vib) ... 0.15 freq. 534.72 E(vib) ... 0.13 freq. 600.19 E(vib) ... 0.10 freq. 606.21 E(vib) ... 0.10 freq. 620.44 E(vib) ... 0.09 freq. 620.92 E(vib) ... 0.09 freq. 626.54 E(vib) ... 0.09 freq. 627.21 E(vib) ... 0.09 freq. 633.10 E(vib) ... 0.09 freq. 663.88 E(vib) ... 0.08 freq. 666.92 E(vib) ... 0.08 freq. 716.69 E(vib) ... 0.07 freq. 722.13 E(vib) ... 0.07 freq. 722.39 E(vib) ... 0.07 freq. 725.23 E(vib) ... 0.06 freq. 741.52 E(vib) ... 0.06 freq. 756.36 E(vib) ... 0.06 freq. 780.90 E(vib) ... 0.05 freq. 788.65 E(vib) ... 0.05 freq. 800.05 E(vib) ... 0.05 freq. 840.92 E(vib) ... 0.04 freq. 850.08 E(vib) ... 0.04 freq. 855.57 E(vib) ... 0.04 freq. 860.61 E(vib) ... 0.04 freq. 863.87 E(vib) ... 0.04 freq. 865.36 E(vib) ... 0.04 freq. 921.11 E(vib) ... 0.03 freq. 923.85 E(vib) ... 0.03 freq. 937.66 E(vib) ... 0.03 freq. 942.69 E(vib) ... 0.03 freq. 947.65 E(vib) ... 0.03 freq. 958.96 E(vib) ... 0.03 freq. 994.28 E(vib) ... 0.02 freq. 995.35 E(vib) ... 0.02 freq. 997.96 E(vib) ... 0.02 freq. 998.83 E(vib) ... 0.02 freq. 1005.45 E(vib) ... 0.02 freq. 1008.69 E(vib) ... 0.02 freq. 1008.78 E(vib) ... 0.02 freq. 1008.87 E(vib) ... 0.02 freq. 1017.01 E(vib) ... 0.02 freq. 1017.30 E(vib) ... 0.02 freq. 1017.53 E(vib) ... 0.02 freq. 1019.71 E(vib) ... 0.02 freq. 1052.80 E(vib) ... 0.02 freq. 1053.61 E(vib) ... 0.02 freq. 1055.11 E(vib) ... 0.02 freq. 1056.30 E(vib) ... 0.02 freq. 1088.44 E(vib) ... 0.02 freq. 1096.65 E(vib) ... 0.02 freq. 1097.93 E(vib) ... 0.02 freq. 1101.56 E(vib) ... 0.02 freq. 1121.03 E(vib) ... 0.01 freq. 1157.75 E(vib) ... 0.01 freq. 1158.14 E(vib) ... 0.01 freq. 1159.97 E(vib) ... 0.01 freq. 1161.55 E(vib) ... 0.01 freq. 1177.51 E(vib) ... 0.01 freq. 1180.04 E(vib) ... 0.01 freq. 1181.50 E(vib) ... 0.01 freq. 1183.08 E(vib) ... 0.01 freq. 1190.32 E(vib) ... 0.01 freq. 1201.89 E(vib) ... 0.01 freq. 1208.37 E(vib) ... 0.01 freq. 1228.31 E(vib) ... 0.01 freq. 1268.15 E(vib) ... 0.01 freq. 1302.53 E(vib) ... 0.01 freq. 1310.96 E(vib) ... 0.01 freq. 1314.04 E(vib) ... 0.01 freq. 1320.63 E(vib) ... 0.01 freq. 1332.07 E(vib) ... 0.01 freq. 1371.90 E(vib) ... 0.01 freq. 1395.71 E(vib) ... 0.00 freq. 1403.68 E(vib) ... 0.00 freq. 1407.01 E(vib) ... 0.00 freq. 1408.95 E(vib) ... 0.00 freq. 1466.96 E(vib) ... 0.00 freq. 1469.95 E(vib) ... 0.00 freq. 1471.30 E(vib) ... 0.00 freq. 1476.58 E(vib) ... 0.00 freq. 1516.93 E(vib) ... 0.00 freq. 1517.59 E(vib) ... 0.00 freq. 1518.75 E(vib) ... 0.00 freq. 1526.76 E(vib) ... 0.00 freq. 1638.72 E(vib) ... 0.00 freq. 1641.72 E(vib) ... 0.00 freq. 1646.81 E(vib) ... 0.00 freq. 1651.43 E(vib) ... 0.00 freq. 1665.73 E(vib) ... 0.00 freq. 1668.14 E(vib) ... 0.00 freq. 1670.49 E(vib) ... 0.00 freq. 1671.68 E(vib) ... 0.00 freq. 1698.12 E(vib) ... 0.00 freq. 3044.73 E(vib) ... 0.00 freq. 3169.38 E(vib) ... 0.00 freq. 3178.01 E(vib) ... 0.00 freq. 3179.54 E(vib) ... 0.00 freq. 3181.13 E(vib) ... 0.00 freq. 3183.02 E(vib) ... 0.00 freq. 3184.24 E(vib) ... 0.00 freq. 3187.77 E(vib) ... 0.00 freq. 3188.41 E(vib) ... 0.00 freq. 3191.96 E(vib) ... 0.00 freq. 3192.73 E(vib) ... 0.00 freq. 3195.75 E(vib) ... 0.00 freq. 3196.91 E(vib) ... 0.00 freq. 3199.17 E(vib) ... 0.00 freq. 3200.98 E(vib) ... 0.00 freq. 3201.91 E(vib) ... 0.00 freq. 3203.67 E(vib) ... 0.00 freq. 3206.43 E(vib) ... 0.00 freq. 3207.64 E(vib) ... 0.00 freq. 3207.85 E(vib) ... 0.00 freq. 3208.46 E(vib) ... 0.00 freq. 3211.79 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 ... -1039.09360326 Eh Zero point energy ... 0.40532841 Eh 254.35 kcal/mol Thermal vibrational correction ... 0.01896273 Eh 11.90 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -1038.66647958 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02179527 Eh 13.68 kcal/mol Non-thermal (ZPE) correction 0.40532841 Eh 254.35 kcal/mol ----------------------------------------------------------------------- Total correction 0.42712368 Eh 268.02 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1038.66647958 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1038.66553537 Eh Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.03347471 Eh 21.01 kcal/mol Rotational entropy ... 0.01593088 Eh 10.00 kcal/mol Translational entropy ... 0.02063115 Eh 12.95 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07003674 Eh 43.95 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 14236296.1533663 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 14236296.1534 T*S(rot)= 10.65 kcal/mol T*S(tot)= 44.60 kcal/mol sn= 2 qrot/sn= 7118148.0767 T*S(rot)= 10.24 kcal/mol T*S(tot)= 44.19 kcal/mol sn= 3 qrot/sn= 4745432.0511 T*S(rot)= 10.00 kcal/mol T*S(tot)= 43.95 kcal/mol sn= 4 qrot/sn= 3559074.0383 T*S(rot)= 9.83 kcal/mol T*S(tot)= 43.78 kcal/mol sn= 5 qrot/sn= 2847259.2307 T*S(rot)= 9.69 kcal/mol T*S(tot)= 43.65 kcal/mol sn= 6 qrot/sn= 2372716.0256 T*S(rot)= 9.59 kcal/mol T*S(tot)= 43.54 kcal/mol sn= 7 qrot/sn= 2033756.5933 T*S(rot)= 9.49 kcal/mol T*S(tot)= 43.45 kcal/mol sn= 8 qrot/sn= 1779537.0192 T*S(rot)= 9.42 kcal/mol T*S(tot)= 43.37 kcal/mol sn= 9 qrot/sn= 1581810.6837 T*S(rot)= 9.35 kcal/mol T*S(tot)= 43.30 kcal/mol sn=10 qrot/sn= 1423629.6153 T*S(rot)= 9.28 kcal/mol T*S(tot)= 43.24 kcal/mol sn=11 qrot/sn= 1294208.7412 T*S(rot)= 9.23 kcal/mol T*S(tot)= 43.18 kcal/mol sn=12 qrot/sn= 1186358.0128 T*S(rot)= 9.18 kcal/mol T*S(tot)= 43.13 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1038.66553537 Eh Total entropy correction ... -0.07003674 Eh -43.95 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1038.73557211 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.35803115 Eh 224.67 kcal/mol Total Time for Numerical Frequencies : 11801.513 sec Time for Reference State(s) : 37.387 sec Time for Displacements : 11729.338 sec Timings for individual modules: Sum of individual times ... 144.654 sec (= 2.411 min) GTO integral calculation ... 8.721 sec (= 0.145 min) 6.0 % SCF iterations ... 97.003 sec (= 1.617 min) 67.1 % SCF Gradient evaluation ... 38.930 sec (= 0.649 min) 26.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 3 hours 18 minutes 39 seconds 766 msec