***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ######################################################## # -***- # # Developed by Frank Neese # # Lehrstuhl fuer Theoretische Chemie # # Institut fuer Physikalische und Theoretische Chemie # # Universitaet Bonn # # Germany # # theochem@thch.uni-bonn.de # # # # All rights reserved # # -***- # ######################################################## Program Version 2.7 - Revision 0 - (SVN: $Rev: 1730$) ($Date: 2010-01-20 09:58:16 +0100 (Wed, 20 Jan 2010) $) With contributions from (in alphabetic order): Ute Becker : Parallelization Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted cupled pair/coupled cluster methods Dimitrios Liakos : Parallel MDCI Christian Kollmar : KDIIS, orbital optimized coupled pair methods Simone Kossmann : meta GGA functionals, improved MP2 methods Taras Petrenko : TD-DFT gradient, Resonance Raman, ABS, fluorescence, XAS, NRVS Christoph Reimann : Effective Core Potentials Christoph Riplinger : Improved optimizer, TS searches, QM/MM Kanthen Sivalingam : CASSCF and multireference perturbation theory Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several collegues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme : VdW corrections, initial TS optimization and many helpful discussions Ed Valeev : LibInt (2-el integral package) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) leaving WARNING : Direct SCF is incompatible with Method<>HF and Method<>DFT CONSEQUENCE: conventional SCF is chosen WARNING : The NDO methods need Guess=HUECKEL or Guess=HCORE or Guess=MOREAD CONSEQUENCE: Guess is set to Hueckel WARNING : The NDO methods need %rel::SOCType==1 CONSEQUENCE: %rel::SOCType is set to 1 WARNING : The NDO methods cannot have frozencore=1 CONSEQUENCE: %method FrozenCore=0 end CHECKING CIS OPTIONS Warning: the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = orca-bafwub.inp | 1> # ================================================================ | 2> # Orca input file made in Gabedit | 3> # ================================================================ | 4> ! ZINDO/S | 5> ! PrintBasis | 6> %pointcharges "bafwub.txt" | 7> %cis | 8> nroots 28 # the number of excited states to be calculated. | 9> maxdim 30 # the maximum dimension of the expansion space in the Davidson procedure. | 10> # dcorr n | 11> # n=1-4. The meaning of the four algorithms | 12> # algorithm 1 Is perhaps the best for small systems. May use a | 13> # lot of disk space | 14> # algorithm 2 Stores less integrals | 15> # algorithm 3 Is good if the system is large and only a few | 16> # states are to be made. Safes disk and main memory. | 17> # algorithm 4 Uses only transformed RI integrals. May be the | 18> # fastest for large systems and a larger number of states | 19> # Triplets true : do triplets states | 20> EWin -10,200 | 21> # (orbital energy window in Eh) | 22> # Etol 1e-3 the required convergence of the energies of the excited states (in Eh) | 23> # Rtol 1e-5 required convergence on the norm of the residual vectors. | 24> # essential for metal edges. For ligand edges, the contributions are much smaller. | 25> end #cis | 26> %output | 27> print[p_mos] 1 | 28> end #output | 29> * xyz -3 1 | 30> | 31> O 2.256600 -0.355600 -0.119500 | 32> O -1.758400 1.570300 -0.072000 | 33> O 0.839300 -2.009600 -1.207500 | 34> O -1.831300 -1.213800 1.361400 | 35> O -2.023100 -0.414000 -1.445300 | 36> O 0.465400 -1.732000 1.751500 | 37> O 0.068200 1.222300 2.039100 | 38> O 1.011800 1.992600 -0.186200 | 39> O 0.457200 0.623500 -2.254600 | 40> C 1.258500 -3.342400 3.375100 | 41> C 0.120600 -2.580500 2.644400 | 42> C -1.224500 -2.802100 2.978100 | 43> C -2.173400 -2.053400 2.262400 | 44> C -3.689600 -2.198000 2.561100 | 45> C 1.676300 -3.899300 -2.457500 | 46> C 1.889400 -2.641000 -1.572900 | 47> C 3.183200 -2.205100 -1.243600 | 48> C 3.280400 -1.025100 -0.493400 | 49> C 4.666000 -0.436600 -0.111400 | 50> C -3.339500 3.395300 -0.025200 | 51> C -2.881500 1.995200 -0.515100 | 52> C -3.661100 1.272100 -1.425700 | 53> C -3.146300 0.036200 -1.854800 | 54> C -3.910700 -0.823100 -2.898500 | 55> C -0.114100 0.887700 3.450000 | 56> C 0.282800 2.679300 2.002400 | 57> C 1.268500 2.961100 0.881700 | 58> C 1.789800 2.432500 -1.349700 | 59> C 1.081400 1.903800 -2.586300 | 60> C 0.163700 -0.051300 -3.528900 | 61> F 0.831800 -4.366200 4.180200 | 62> F 1.997400 -2.532800 4.201500 | 63> F 2.168500 -3.915700 2.527400 | 64> F -4.469800 -2.252200 1.437300 | 65> F -4.021100 -3.318500 3.277200 | 66> F -4.190200 -1.151600 3.295000 | 67> F 1.199700 -3.583500 -3.706600 | 68> F 0.774600 -4.791000 -1.942500 | 69> F 2.809200 -4.633600 -2.690700 | 70> F 4.862500 -0.317400 1.238900 | 71> F 5.743200 -1.147700 -0.567700 | 72> F 4.853600 0.833500 -0.604600 | 73> F -2.971100 3.675100 1.266500 | 74> F -2.804100 4.422300 -0.763900 | 75> F -4.691900 3.602600 -0.059500 | 76> F -5.155900 -0.352800 -3.223400 | 77> F -3.244700 -0.905500 -4.097400 | 78> F -4.109500 -2.119600 -2.508600 | 79> H -1.520100 -3.536100 3.735500 | 80> H 4.072200 -2.769600 -1.546700 | 81> H -4.632800 1.640500 -1.772700 | 82> H -0.400100 -0.190000 3.517400 | 83> H 0.854400 1.061100 3.977200 | 84> H -0.932700 1.524300 3.863800 | 85> H 0.703500 3.043100 2.972200 | 86> H -0.726200 3.128100 1.800000 | 87> H 2.329900 2.813200 1.207800 | 88> H 1.104600 3.997900 0.492000 | 89> H 1.838100 3.548700 -1.392100 | 90> H 2.812300 1.985500 -1.224900 | 91> H 0.259100 2.587500 -2.918900 | 92> H 1.837400 1.756900 -3.399800 | 93> H 0.681800 -1.041500 -3.480900 | 94> H 0.523700 0.538500 -4.401300 | 95> H -0.947400 -0.172300 -3.574600 | 96> * | 97> | 98> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 2.256600 -0.355600 -0.119500 O -1.758400 1.570300 -0.072000 O 0.839300 -2.009600 -1.207500 O -1.831300 -1.213800 1.361400 O -2.023100 -0.414000 -1.445300 O 0.465400 -1.732000 1.751500 O 0.068200 1.222300 2.039100 O 1.011800 1.992600 -0.186200 O 0.457200 0.623500 -2.254600 C 1.258500 -3.342400 3.375100 C 0.120600 -2.580500 2.644400 C -1.224500 -2.802100 2.978100 C -2.173400 -2.053400 2.262400 C -3.689600 -2.198000 2.561100 C 1.676300 -3.899300 -2.457500 C 1.889400 -2.641000 -1.572900 C 3.183200 -2.205100 -1.243600 C 3.280400 -1.025100 -0.493400 C 4.666000 -0.436600 -0.111400 C -3.339500 3.395300 -0.025200 C -2.881500 1.995200 -0.515100 C -3.661100 1.272100 -1.425700 C -3.146300 0.036200 -1.854800 C -3.910700 -0.823100 -2.898500 C -0.114100 0.887700 3.450000 C 0.282800 2.679300 2.002400 C 1.268500 2.961100 0.881700 C 1.789800 2.432500 -1.349700 C 1.081400 1.903800 -2.586300 C 0.163700 -0.051300 -3.528900 F 0.831800 -4.366200 4.180200 F 1.997400 -2.532800 4.201500 F 2.168500 -3.915700 2.527400 F -4.469800 -2.252200 1.437300 F -4.021100 -3.318500 3.277200 F -4.190200 -1.151600 3.295000 F 1.199700 -3.583500 -3.706600 F 0.774600 -4.791000 -1.942500 F 2.809200 -4.633600 -2.690700 F 4.862500 -0.317400 1.238900 F 5.743200 -1.147700 -0.567700 F 4.853600 0.833500 -0.604600 F -2.971100 3.675100 1.266500 F -2.804100 4.422300 -0.763900 F -4.691900 3.602600 -0.059500 F -5.155900 -0.352800 -3.223400 F -3.244700 -0.905500 -4.097400 F -4.109500 -2.119600 -2.508600 H -1.520100 -3.536100 3.735500 H 4.072200 -2.769600 -1.546700 H -4.632800 1.640500 -1.772700 H -0.400100 -0.190000 3.517400 H 0.854400 1.061100 3.977200 H -0.932700 1.524300 3.863800 H 0.703500 3.043100 2.972200 H -0.726200 3.128100 1.800000 H 2.329900 2.813200 1.207800 H 1.104600 3.997900 0.492000 H 1.838100 3.548700 -1.392100 H 2.812300 1.985500 -1.224900 H 0.259100 2.587500 -2.918900 H 1.837400 1.756900 -3.399800 H 0.681800 -1.041500 -3.480900 H 0.523700 0.538500 -4.401300 H -0.947400 -0.172300 -3.574600 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 6.0000 0 15.999 4.264356 -0.671987 -0.225822 1 O 6.0000 0 15.999 -3.322894 2.967437 -0.136060 2 O 6.0000 0 15.999 1.586047 -3.797594 -2.281844 3 O 6.0000 0 15.999 -3.460655 -2.293750 2.572673 4 O 6.0000 0 15.999 -3.823105 -0.782347 -2.731221 5 O 6.0000 0 15.999 0.879479 -3.273006 3.309855 6 O 6.0000 0 15.999 0.128879 2.309812 3.853341 7 O 6.0000 0 15.999 1.912025 3.765468 -0.351867 8 O 6.0000 0 15.999 0.863983 1.178244 -4.260577 9 C 4.0000 0 12.011 2.378220 -6.316221 6.378015 10 C 4.0000 0 12.011 0.227901 -4.876438 4.997192 11 C 4.0000 0 12.011 -2.313970 -5.295202 5.627793 12 C 4.0000 0 12.011 -4.107131 -3.880364 4.275316 13 C 4.0000 0 12.011 -6.972334 -4.153618 4.839778 14 C 4.0000 0 12.011 3.167748 -7.368609 -4.644002 15 C 4.0000 0 12.011 3.570449 -4.990767 -2.972350 16 C 4.0000 0 12.011 6.015376 -4.167035 -2.350063 17 C 4.0000 0 12.011 6.199058 -1.937158 -0.932391 18 C 4.0000 0 12.011 8.817462 -0.825054 -0.210515 19 C 4.0000 0 12.011 -6.310740 6.416187 -0.047621 20 C 4.0000 0 12.011 -5.445246 3.770382 -0.973398 21 C 4.0000 0 12.011 -6.918476 2.403921 -2.694183 22 C 4.0000 0 12.011 -5.945645 0.068408 -3.505064 23 C 4.0000 0 12.011 -7.390152 -1.555434 -5.477371 24 C 4.0000 0 12.011 -0.215618 1.677510 6.519555 25 C 4.0000 0 12.011 0.534415 5.063143 3.783988 26 C 4.0000 0 12.011 2.397118 5.595668 1.666172 27 C 4.0000 0 12.011 3.382232 4.596759 -2.550563 28 C 4.0000 0 12.011 2.043550 3.597661 -4.887399 29 C 4.0000 0 12.011 0.309348 -0.096943 -6.668655 30 F 7.0000 0 18.998 1.571874 -8.250922 7.899433 31 F 7.0000 0 18.998 3.774539 -4.786298 7.939684 32 F 7.0000 0 18.998 4.097871 -7.399601 4.776094 33 F 7.0000 0 18.998 -8.446698 -4.256041 2.716103 34 F 7.0000 0 18.998 -7.598778 -6.271056 6.193010 35 F 7.0000 0 18.998 -7.918330 -2.176209 6.226648 36 F 7.0000 0 18.998 2.267104 -6.771834 -7.004459 37 F 7.0000 0 18.998 1.463782 -9.053678 -3.670793 38 F 7.0000 0 18.998 5.308619 -8.756235 -5.084686 39 F 7.0000 0 18.998 9.188793 -0.599799 2.341182 40 F 7.0000 0 18.998 10.853075 -2.168839 -1.072798 41 F 7.0000 0 18.998 9.171975 1.575087 -1.142528 42 F 7.0000 0 18.998 -5.614565 6.944933 2.393338 43 F 7.0000 0 18.998 -5.298981 8.356936 -1.443562 44 F 7.0000 0 18.998 -8.866406 6.807927 -0.112439 45 F 7.0000 0 18.998 -9.743239 -0.666695 -6.091343 46 F 7.0000 0 18.998 -6.131594 -1.711147 -7.742964 47 F 7.0000 0 18.998 -7.765830 -4.005464 -4.740567 48 H 1.0000 0 1.008 -2.872573 -6.682261 7.059072 49 H 1.0000 0 1.008 7.695343 -5.233786 -2.922839 50 H 1.0000 0 1.008 -8.754723 3.100096 -3.349918 51 H 1.0000 0 1.008 -0.756079 -0.359048 6.646923 52 H 1.0000 0 1.008 1.614582 2.005188 7.515819 53 H 1.0000 0 1.008 -1.762548 2.880510 7.301524 54 H 1.0000 0 1.008 1.329422 5.750626 5.616644 55 H 1.0000 0 1.008 -1.372319 5.911252 3.401507 56 H 1.0000 0 1.008 4.402873 5.316178 2.282411 57 H 1.0000 0 1.008 2.087391 7.554936 0.929745 58 H 1.0000 0 1.008 3.473506 6.706071 -2.630688 59 H 1.0000 0 1.008 5.314477 3.752051 -2.314726 60 H 1.0000 0 1.008 0.489628 4.889666 -5.515922 61 H 1.0000 0 1.008 3.472183 3.320060 -6.424691 62 H 1.0000 0 1.008 1.288415 -1.968150 -6.577948 63 H 1.0000 0 1.008 0.989650 1.017618 -8.317252 64 H 1.0000 0 1.008 -1.790327 -0.325600 -6.755015 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000 0.000 0.000 O 1 0 0 4.453265 0.000 0.000 O 1 2 0 2.434789 76.923 0.000 O 2 1 3 3.132278 68.990 57.094 O 2 1 3 2.427646 74.858 351.793 O 4 2 1 2.386533 104.206 15.555 O 2 1 3 2.813239 50.885 130.070 O 7 2 1 2.536869 62.980 43.664 O 8 7 2 2.541711 117.977 306.920 C 6 4 2 2.420428 124.712 160.456 C 6 4 2 1.279105 89.927 160.828 C 11 6 4 1.403480 121.942 359.235 C 4 2 1 1.278187 155.876 139.927 C 13 4 2 1.552093 117.278 51.795 C 3 1 2 2.415375 124.126 166.251 C 3 1 2 1.278629 89.146 168.287 C 16 3 1 1.404409 122.433 0.559 C 1 2 3 1.279140 162.005 38.511 C 18 1 2 1.553108 116.349 141.193 C 2 1 3 2.415097 156.528 206.088 C 2 1 3 1.279934 158.589 310.156 C 21 2 1 1.399944 122.844 40.514 C 5 2 1 1.277477 89.378 193.422 C 23 5 2 1.553066 116.948 178.338 C 7 2 1 1.461448 132.205 218.854 C 7 2 1 1.473177 87.337 110.136 C 8 7 2 1.464342 68.058 119.708 C 8 7 2 1.467150 169.711 180.600 C 9 8 7 1.462470 67.659 169.002 C 9 8 7 1.471509 174.417 157.359 F 10 6 4 1.370557 142.095 13.672 F 10 6 4 1.372721 100.825 241.810 F 10 6 4 1.369441 94.649 135.368 F 14 13 4 1.369152 113.728 44.082 F 14 13 4 1.370479 114.395 164.720 F 14 13 4 1.372648 112.839 284.431 F 15 3 1 1.373728 99.816 244.087 F 15 3 1 1.368728 94.973 137.629 F 15 3 1 1.370052 142.557 14.791 F 19 18 1 1.369719 113.793 60.966 F 19 18 1 1.369026 115.035 182.340 F 19 18 1 1.375352 112.545 302.077 F 20 2 1 1.372041 89.803 290.685 F 20 2 1 1.373703 107.420 35.757 F 20 2 1 1.368625 139.542 177.505 F 24 23 5 1.370133 114.629 174.954 F 24 23 5 1.373938 112.396 294.386 F 24 23 5 1.368377 113.844 53.873 H 12 11 6 1.095349 121.928 179.363 H 17 16 3 1.095833 121.508 178.685 H 22 21 2 1.095595 121.751 178.323 H 25 7 2 1.117039 108.124 72.594 H 25 7 2 1.116244 108.190 191.804 H 25 7 2 1.116511 108.585 313.417 H 26 7 2 1.117967 110.796 158.952 H 26 7 2 1.122706 105.601 38.231 H 27 8 7 1.120172 106.923 100.765 H 27 8 7 1.119680 109.448 221.364 H 28 8 27 1.118049 110.629 325.787 H 28 8 27 1.122894 105.984 86.486 H 29 9 8 1.119931 106.763 258.096 H 29 9 8 1.120222 109.752 137.596 H 30 9 29 1.118583 106.046 123.439 H 30 9 29 1.112900 111.795 2.740 H 30 9 29 1.118603 106.445 242.259 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000 0.000 0.000 O 1 0 0 8.415452 0.000 0.000 O 1 2 0 4.601085 76.923 0.000 O 2 1 3 5.919147 68.990 57.094 O 2 1 3 4.587586 74.858 351.793 O 4 2 1 4.509894 104.206 15.555 O 2 1 3 5.316252 50.885 130.070 O 7 2 1 4.793987 62.980 43.664 O 8 7 2 4.803138 117.977 306.920 C 6 4 2 4.573946 124.712 160.456 C 6 4 2 2.417158 89.927 160.828 C 11 6 4 2.652193 121.942 359.235 C 4 2 1 2.415423 155.876 139.927 C 13 4 2 2.933031 117.278 51.795 C 3 1 2 4.564397 124.126 166.251 C 3 1 2 2.416259 89.146 168.287 C 16 3 1 2.653949 122.433 0.559 C 1 2 3 2.417223 162.005 38.511 C 18 1 2 2.934948 116.349 141.193 C 2 1 3 4.563871 156.528 206.088 C 2 1 3 2.418725 158.589 310.156 C 21 2 1 2.645510 122.844 40.514 C 5 2 1 2.414082 89.378 193.422 C 23 5 2 2.934869 116.948 178.338 C 7 2 1 2.761736 132.205 218.854 C 7 2 1 2.783900 87.337 110.136 C 8 7 2 2.767205 68.058 119.708 C 8 7 2 2.772511 169.711 180.600 C 9 8 7 2.763668 67.659 169.002 C 9 8 7 2.780748 174.417 157.359 F 10 6 4 2.589977 142.095 13.672 F 10 6 4 2.594066 100.825 241.810 F 10 6 4 2.587868 94.649 135.368 F 14 13 4 2.587322 113.728 44.082 F 14 13 4 2.589829 114.395 164.720 F 14 13 4 2.593929 112.839 284.431 F 15 3 1 2.595969 99.816 244.087 F 15 3 1 2.586521 94.973 137.629 F 15 3 1 2.589022 142.557 14.791 F 19 18 1 2.588394 113.793 60.966 F 19 18 1 2.587085 115.035 182.340 F 19 18 1 2.599039 112.545 302.077 F 20 2 1 2.592781 89.803 290.685 F 20 2 1 2.595922 107.420 35.757 F 20 2 1 2.586327 139.542 177.505 F 24 23 5 2.589177 114.629 174.954 F 24 23 5 2.596367 112.396 294.386 F 24 23 5 2.585858 113.844 53.873 H 12 11 6 2.069910 121.928 179.363 H 17 16 3 2.070825 121.508 178.685 H 22 21 2 2.070375 121.751 178.323 H 25 7 2 2.110898 108.124 72.594 H 25 7 2 2.109395 108.190 191.804 H 25 7 2 2.109899 108.585 313.417 H 26 7 2 2.112652 110.796 158.952 H 26 7 2 2.121606 105.601 38.231 H 27 8 7 2.116819 106.923 100.765 H 27 8 7 2.115889 109.448 221.364 H 28 8 27 2.112806 110.629 325.787 H 28 8 27 2.121962 105.984 86.486 H 29 9 8 2.116363 106.763 258.096 H 29 9 8 2.116913 109.752 137.596 H 30 9 29 2.113815 106.046 123.439 H 30 9 29 2.103076 111.795 2.740 H 30 9 29 2.113853 106.445 242.259 ---------------------------- SLATER BASIS SET DIM= 209 ---------------------------- 0 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 1 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 2 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 3 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 4 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 5 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 6 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 7 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 8 O 2 shells l=0 nsto= 1 2 2.275000000000 1.000000000000 l=1 nsto= 1 2 2.275000000000 1.000000000000 9 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 10 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 11 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 12 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 13 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 14 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 15 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 16 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 17 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 18 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 19 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 20 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 21 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 22 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 23 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 24 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 25 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 26 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 27 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 28 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 29 C 2 shells l=0 nsto= 1 2 1.625000000000 1.000000000000 l=1 nsto= 1 2 1.625000000000 1.000000000000 30 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 31 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 32 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 33 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 34 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 35 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 36 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 37 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 38 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 39 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 40 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 41 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 42 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 43 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 44 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 45 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 46 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 47 F 2 shells l=0 nsto= 1 2 2.600000000000 1.000000000000 l=1 nsto= 1 2 2.600000000000 1.000000000000 48 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 49 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 50 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 51 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 52 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 53 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 54 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 55 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 56 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 57 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 58 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 59 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 60 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 61 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 62 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 63 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 64 H 1 shells l=0 nsto= 1 1 1.200000000000 1.000000000000 ****STO-3G FIT TO SLATER BASIS FOLLOWS**** --------------------------- GAUSSIAN BASIS SET DIM= 209 --------------------------- 0 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 1 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 2 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 3 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 4 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 5 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 6 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 7 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 8 O 2 shells l=0 ngauss= 3 13.361016145181 -0.298565485943 0.811344312586 0.363150965147 0.311486858165 0.136152759390 l=1 ngauss= 3 4.757630614782 1.626487617320 1.221030593055 1.035847459769 0.414557506778 0.200239393741 9 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 10 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 11 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 12 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 13 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 14 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 15 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 16 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 17 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 18 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 19 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 20 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 21 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 22 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 23 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 24 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 25 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 26 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 27 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 28 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 29 C 2 shells l=0 ngauss= 3 6.816844972031 -0.180238493400 0.413951179891 0.219227559502 0.158921866411 0.082192917065 l=1 ngauss= 3 2.427362558562 0.701343331654 0.622974792375 0.446658616262 0.211508932030 0.086343456931 30 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 31 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 32 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 33 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 34 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 35 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 36 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 37 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 38 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 39 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 40 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 41 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 42 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 43 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 44 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 45 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 46 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 47 F 2 shells l=0 ngauss= 3 17.451123128400 -0.364777063156 1.059715020520 0.443685384900 0.406839978012 0.166346768294 l=1 ngauss= 3 6.214048149920 2.271070566192 1.594815468480 1.446357569462 0.541462865996 0.279594992593 48 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 49 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 50 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 51 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 52 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 53 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 54 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 55 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 56 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 57 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 58 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 59 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 60 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 61 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 62 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 63 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 64 H 1 shells l=0 ngauss= 3 3.207716323200 0.263641997416 0.584301245760 0.254981580309 0.158135991840 0.079465923249 Checking for AutoStart: The File: orca-bafwub.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ------------------------------------------------------------------------------ ORCA NDO INTEGRAL CALCULATION ------------------------------------------------------------------------------ -------------- NDO PARAMETERS -------------- Gamma integral treatment ... Mataga-Nishimoto Nuclear repulsuion treatment ... Direct (ZA*ZB/RAB) Interaction factors: s-s (sigma) = 1.0000 s-p (sigma) = 1.0000 s-d (sigma) = 1.0000 p-p (sigma) = 1.2670 p-p(pi) = 0.5850 p-d (sigma) = 1.0000 p-d(pi) = 1.0000 d-d (sigma) = 1.0000 d-d(pi) = 1.0000 d-d (delta) = 1.0000 fGamma parameter for Mataga-Nishimoto gamma integrals: 1.2000 -------------------------- Parameters for Element H : -------------------------- One-electron parameters (in eV) U(s) = -13.060000 Beta(s) = 12.000000 Neff(s) = 1.000000 One-center electron repulsion parameters (in eV) G(s,s)= 12.850000 -------------------------- Parameters for Element C : -------------------------- One-electron parameters (in eV) U(s) = -50.870766 Beta(s) = 17.000000 Neff(s) = 2.000000 U(p) = -41.599980 Beta(p) = 17.000000 Neff(p) = 2.000000 One-center electron repulsion parameters (in eV) G(s,s)= 11.110000 G(s,p)= 11.110000 G(p,p) = 11.110000 Slater-Condon parameters (in eV) F2(p,p)= 4.5098 G1(s,p)= 6.8977 -------------------------- Parameters for Element O : -------------------------- One-electron parameters (in eV) U(s) = -90.023218 Beta(s) = 34.000000 Neff(s) = 2.000000 U(p) = -76.684970 Beta(p) = 34.000000 Neff(p) = 4.000000 One-center electron repulsion parameters (in eV) G(s,s)= 13.000000 G(s,p)= 13.000000 G(p,p) = 13.000000 Slater-Condon parameters (in eV) F2(p,p)= 6.9027 G1(s,p)= 11.8152 -------------------------- Parameters for Element F : -------------------------- One-electron parameters (in eV) U(s) = -111.319590 Beta(s) = 44.000000 Neff(s) = 2.000000 U(p) = -97.282029 Beta(p) = 44.000000 Neff(p) = 5.000000 One-center electron repulsion parameters (in eV) G(s,s)= 14.000000 G(s,p)= 14.000000 G(p,p) = 14.000000 Slater-Condon parameters (in eV) F2(p,p)= 8.5931 G1(s,p)= 14.4845 Number of atoms .... 65 Number of basis functions .... 209 Overlap integrals .... done One electron matrix .... done Nuclear repulsion .... done Integral list .... done Electron-electron repulsion .... done ENUC WAS= 0.000000000 ------------------------------------------------------------------------------ ORCA POINT-CHARGE CORRECTION ------------------------------------------------------------------------------ BaseName ... orca-bafwub Point charge file ... bafwub.txt Reading the GBW file ... done Reading the one-electron matrix ... done Reading the point charges ... done Number of point charges ... 1 Semiempirical point charge corr. ... S-parameter for H = 12.850000 Reading the nuclear-repulsion ... done Point charge - nucleus correction ... done The nuclear repulsion file was updated done Storing the one-electron matrix ... done ENUC IS = 4291.607464273 ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: ZDO-Hamiltonian Method .... INDO General Settings: Integral files IntName .... orca-bafwub Hartree-Fock type HFTyp .... RHF Total Charge Charge .... -3 Multiplicity Mult .... 1 Number of Electrons NEL .... 284 Basis Dimension Dim .... 209 Nuclear Repulsion ENuc .... 4291.6074642726 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 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 .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Conventional Integral Buffer length BufferLength .... 8192 Integral index format IndFormat .... 0 Integral value format ValFormat .... 0 Integral Storage Thresh .... 1.000e-08 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.762e-01 Time for diagonalization ... 0.053 sec Time for construction of square roots ... 0.028 sec Total time needed ... 0.082 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: orca-bafwub.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) ------------------ INITIAL GUESS DONE ------------------ InCore treatment chosen: Memory dedicated ... 650 MB Memory needed ... 0 MB Number of tiny integrals ... 0 Number of small integrals ... 0 Number of regular integrals ... 22233 -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Initiating the SOSCF procedure *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -90.34172381 -90.3417238054 0.000000 0.000000 0.000000 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -90.34172381 Eh -2458.32328 eV Components: Nuclear Repulsion : 4291.60746427 Eh 116780.57611 eV Electronic Energy : -4381.94918808 Eh -119238.89940 eV One Electron Energy: -8509.38839383 Eh -231552.23008 eV Two Electron Energy: 4127.43920575 Eh 112313.33069 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 0.0000e+00 Tolerance : 1.0000e-06 Last MAX-Density change ... 6.1071e-08 Tolerance : 1.0000e-05 Last RMS-Density change ... 1.3750e-09 Tolerance : 1.0000e-06 Last Orbital Gradient ... 9.4884e-10 Tolerance : 5.0000e-05 Last Orbital Rotation ... 8.9307e-08 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (orca-bafwub.gbw) **** **** DENSITY FILE WAS UPDATED (orca-bafwub.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (orca-bafwub.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -1.871391 -50.9231 1 2.0000 -1.868983 -50.8576 2 2.0000 -1.864178 -50.7269 3 2.0000 -1.860518 -50.6273 4 2.0000 -1.859953 -50.6119 5 2.0000 -1.858156 -50.5630 6 2.0000 -1.764558 -48.0161 7 2.0000 -1.694217 -46.1020 8 2.0000 -1.658576 -45.1322 9 2.0000 -1.653536 -44.9950 10 2.0000 -1.647246 -44.8238 11 2.0000 -1.611657 -43.8554 12 2.0000 -1.602092 -43.5951 13 2.0000 -1.599397 -43.5218 14 2.0000 -1.594775 -43.3960 15 2.0000 -1.593784 -43.3691 16 2.0000 -1.593212 -43.3535 17 2.0000 -1.592074 -43.3225 18 2.0000 -1.591736 -43.3133 19 2.0000 -1.588881 -43.2356 20 2.0000 -1.584716 -43.1223 21 2.0000 -1.583528 -43.0900 22 2.0000 -1.583159 -43.0800 23 2.0000 -1.583022 -43.0762 24 2.0000 -1.481509 -40.3139 25 2.0000 -1.480384 -40.2833 26 2.0000 -1.475004 -40.1369 27 2.0000 -1.283691 -34.9310 28 2.0000 -1.227050 -33.3897 29 2.0000 -1.225415 -33.3452 30 2.0000 -1.221632 -33.2423 31 2.0000 -1.169772 -31.8311 32 2.0000 -1.061253 -28.8782 33 2.0000 -1.052877 -28.6502 34 2.0000 -1.051236 -28.6056 35 2.0000 -1.048957 -28.5436 36 2.0000 -1.046487 -28.4764 37 2.0000 -0.991080 -26.9687 38 2.0000 -0.989725 -26.9318 39 2.0000 -0.988278 -26.8924 40 2.0000 -0.936877 -25.4937 41 2.0000 -0.921874 -25.0855 42 2.0000 -0.904442 -24.6111 43 2.0000 -0.902460 -24.5572 44 2.0000 -0.898136 -24.4395 45 2.0000 -0.891109 -24.2483 46 2.0000 -0.890519 -24.2323 47 2.0000 -0.888463 -24.1763 48 2.0000 -0.862916 -23.4811 49 2.0000 -0.859380 -23.3849 50 2.0000 -0.858667 -23.3655 51 2.0000 -0.856949 -23.3188 52 2.0000 -0.853742 -23.2315 53 2.0000 -0.853378 -23.2216 54 2.0000 -0.851850 -23.1800 55 2.0000 -0.851773 -23.1779 56 2.0000 -0.850925 -23.1548 57 2.0000 -0.846808 -23.0428 58 2.0000 -0.846566 -23.0362 59 2.0000 -0.844122 -22.9697 60 2.0000 -0.830294 -22.5935 61 2.0000 -0.810304 -22.0495 62 2.0000 -0.774098 -21.0643 63 2.0000 -0.762413 -20.7463 64 2.0000 -0.746003 -20.2998 65 2.0000 -0.742963 -20.2170 66 2.0000 -0.741045 -20.1649 67 2.0000 -0.737034 -20.0557 68 2.0000 -0.726044 -19.7567 69 2.0000 -0.724465 -19.7137 70 2.0000 -0.720550 -19.6072 71 2.0000 -0.708121 -19.2690 72 2.0000 -0.706604 -19.2277 73 2.0000 -0.703065 -19.1314 74 2.0000 -0.702620 -19.1193 75 2.0000 -0.700420 -19.0594 76 2.0000 -0.699171 -19.0254 77 2.0000 -0.698959 -19.0196 78 2.0000 -0.698024 -18.9942 79 2.0000 -0.695068 -18.9138 80 2.0000 -0.693052 -18.8589 81 2.0000 -0.692126 -18.8337 82 2.0000 -0.690861 -18.7993 83 2.0000 -0.689668 -18.7668 84 2.0000 -0.679893 -18.5008 85 2.0000 -0.676313 -18.4034 86 2.0000 -0.667482 -18.1631 87 2.0000 -0.664828 -18.0909 88 2.0000 -0.663463 -18.0537 89 2.0000 -0.662760 -18.0346 90 2.0000 -0.660555 -17.9746 91 2.0000 -0.659723 -17.9520 92 2.0000 -0.658905 -17.9297 93 2.0000 -0.658073 -17.9071 94 2.0000 -0.657813 -17.9000 95 2.0000 -0.657691 -17.8967 96 2.0000 -0.655113 -17.8265 97 2.0000 -0.654910 -17.8210 98 2.0000 -0.653751 -17.7895 99 2.0000 -0.653447 -17.7812 100 2.0000 -0.653055 -17.7705 101 2.0000 -0.652965 -17.7681 102 2.0000 -0.652678 -17.7603 103 2.0000 -0.651969 -17.7410 104 2.0000 -0.651367 -17.7246 105 2.0000 -0.650633 -17.7046 106 2.0000 -0.648921 -17.6580 107 2.0000 -0.633010 -17.2251 108 2.0000 -0.629686 -17.1346 109 2.0000 -0.627439 -17.0735 110 2.0000 -0.622835 -16.9482 111 2.0000 -0.606690 -16.5089 112 2.0000 -0.587200 -15.9785 113 2.0000 -0.581783 -15.8311 114 2.0000 -0.580387 -15.7931 115 2.0000 -0.578877 -15.7520 116 2.0000 -0.578127 -15.7316 117 2.0000 -0.575406 -15.6576 118 2.0000 -0.573615 -15.6089 119 2.0000 -0.571247 -15.5444 120 2.0000 -0.568137 -15.4598 121 2.0000 -0.559303 -15.2194 122 2.0000 -0.555057 -15.1039 123 2.0000 -0.549509 -14.9529 124 2.0000 -0.536502 -14.5990 125 2.0000 -0.519029 -14.1235 126 2.0000 -0.512417 -13.9436 127 2.0000 -0.506665 -13.7871 128 2.0000 -0.501733 -13.6529 129 2.0000 -0.491439 -13.3727 130 2.0000 -0.480098 -13.0641 131 2.0000 -0.473874 -12.8948 132 2.0000 -0.469446 -12.7743 133 2.0000 -0.461533 -12.5590 134 2.0000 -0.459522 -12.5042 135 2.0000 -0.458787 -12.4842 136 2.0000 -0.403060 -10.9678 137 2.0000 -0.402475 -10.9519 138 2.0000 -0.396264 -10.7829 139 2.0000 -0.366954 -9.9853 140 2.0000 -0.365663 -9.9502 141 2.0000 -0.363295 -9.8858 142 0.0000 -0.058420 -1.5897 143 0.0000 -0.057073 -1.5530 144 0.0000 -0.054718 -1.4890 145 0.0000 0.014484 0.3941 146 0.0000 0.015792 0.4297 147 0.0000 0.018436 0.5017 148 0.0000 0.029668 0.8073 149 0.0000 0.031276 0.8511 150 0.0000 0.032288 0.8786 151 0.0000 0.038273 1.0415 152 0.0000 0.039576 1.0769 153 0.0000 0.041520 1.1298 154 0.0000 0.076583 2.0839 155 0.0000 0.085376 2.3232 156 0.0000 0.101906 2.7730 157 0.0000 0.103165 2.8073 158 0.0000 0.104694 2.8489 159 0.0000 0.105570 2.8727 160 0.0000 0.112150 3.0518 161 0.0000 0.117670 3.2020 162 0.0000 0.122804 3.3417 163 0.0000 0.161529 4.3954 164 0.0000 0.162903 4.4328 165 0.0000 0.165382 4.5003 166 0.0000 0.202274 5.5042 167 0.0000 0.204693 5.5700 168 0.0000 0.205868 5.6019 169 0.0000 0.207377 5.6430 170 0.0000 0.209515 5.7012 171 0.0000 0.209700 5.7062 172 0.0000 0.211824 5.7640 173 0.0000 0.213772 5.8170 174 0.0000 0.220120 5.9898 175 0.0000 0.222806 6.0629 176 0.0000 0.226216 6.1556 177 0.0000 0.230465 6.2713 178 0.0000 0.233694 6.3591 179 0.0000 0.239488 6.5168 180 0.0000 0.246171 6.6987 181 0.0000 0.248652 6.7662 182 0.0000 0.250918 6.8278 183 0.0000 0.253806 6.9064 184 0.0000 0.255462 6.9515 185 0.0000 0.255919 6.9639 186 0.0000 0.256429 6.9778 187 0.0000 0.257014 6.9937 188 0.0000 0.258297 7.0286 189 0.0000 0.258313 7.0290 190 0.0000 0.260083 7.0772 191 0.0000 0.260217 7.0809 192 0.0000 0.260415 7.0863 193 0.0000 0.262559 7.1446 194 0.0000 0.305409 8.3106 195 0.0000 0.306800 8.3485 196 0.0000 0.309350 8.4178 197 0.0000 0.326299 8.8791 198 0.0000 0.344706 9.3799 199 0.0000 0.365109 9.9351 200 0.0000 0.366029 9.9601 201 0.0000 0.369763 10.0618 202 0.0000 0.370075 10.0703 203 0.0000 0.394795 10.7429 204 0.0000 0.396726 10.7955 205 0.0000 0.400404 10.8955 206 0.0000 0.421532 11.4705 207 0.0000 0.422518 11.4973 208 0.0000 0.423332 11.5194 ------------------ MOLECULAR ORBITALS ------------------ 0 1 2 3 4 5 -1.87139 -1.86898 -1.86418 -1.86052 -1.85995 -1.85816 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 -------- -------- -------- -------- -------- -------- 0O 1-2s -0.008034 -0.100033 0.002761 -0.004036 0.010899 0.000184 0O 1-2pz 0.000906 0.010380 -0.000366 -0.000413 0.001226 0.000114 0O 1-2px -0.002884 -0.040582 0.001657 -0.003117 0.008806 -0.000010 0O 1-2py 0.001078 0.017025 -0.000210 -0.000369 0.001794 -0.000070 1O 1-2s -0.099163 0.006045 0.001048 -0.003503 -0.000802 -0.000254 1O 1-2pz 0.010443 -0.000625 -0.000168 -0.002862 -0.000801 -0.000124 1O 1-2px 0.037559 -0.002747 -0.000612 0.001474 0.000374 0.000097 1O 1-2py -0.022345 0.001570 0.000627 -0.006287 -0.001759 -0.000101 2O 1-2s -0.004880 -0.052919 -0.001230 0.025642 -0.083447 -0.002064 2O 1-2pz 0.000712 0.006848 -0.000157 -0.005180 0.016358 0.000597 2O 1-2px -0.001617 -0.019178 -0.000219 0.007587 -0.025574 -0.000627 2O 1-2py 0.000811 0.010645 0.000296 -0.007288 0.025133 0.000711 3O 1-2s -0.003982 -0.002772 -0.076879 0.001539 0.003685 -0.064139 3O 1-2pz -0.000707 -0.000885 -0.023920 -0.000102 0.000980 -0.019513 3O 1-2px 0.000495 0.000184 0.010859 -0.000587 -0.000941 0.017679 3O 1-2py 0.000553 0.000802 0.021680 -0.000142 -0.000918 0.017299 4O 1-2s -0.046411 0.000850 -0.002174 0.088277 0.025383 0.003598 4O 1-2pz 0.006096 0.000101 0.000172 -0.019434 -0.005511 -0.001145 4O 1-2px 0.017171 -0.000682 0.000785 -0.035512 -0.010688 -0.001546 4O 1-2py -0.008247 0.000304 -0.000076 0.006413 0.001834 0.000269 5O 1-2s -0.002887 -0.006170 -0.092394 -0.003745 -0.001275 0.039392 5O 1-2pz -0.000831 -0.001182 -0.029950 -0.001430 -0.000071 0.014662 5O 1-2px 0.000338 -0.000043 0.006674 0.000006 -0.000244 0.003613 5O 1-2py 0.000617 0.001461 0.027934 0.001220 0.000446 -0.014369 6O 1-2s -0.018396 -0.005597 -0.011575 -0.003853 0.000206 0.000485 6O 1-2pz -0.002101 -0.000408 -0.003317 -0.000574 -0.000026 0.000184 6O 1-2px 0.000141 -0.000566 0.000248 0.000063 0.000110 0.000149 6O 1-2py -0.005260 -0.001437 -0.000223 -0.001049 0.000024 -0.000025 7O 1-2s -0.017423 -0.022736 -0.001979 -0.000167 0.003131 0.000185 7O 1-2pz -0.000816 0.002124 -0.000509 -0.001082 -0.000156 -0.000000 7O 1-2px -0.001469 -0.004893 -0.000079 0.000043 0.000907 0.000025 7O 1-2py -0.003760 -0.003659 -0.000460 -0.000322 0.000559 0.000032 8O 1-2s -0.011722 -0.017802 -0.000426 0.016621 -0.005197 0.000374 8O 1-2pz 0.002315 0.003005 0.000091 -0.004826 0.001726 -0.000105 8O 1-2px -0.000200 -0.002408 0.000009 -0.000786 -0.000540 -0.000054 8O 1-2py -0.001442 -0.002034 -0.000040 -0.000148 0.001214 0.000037 9C 1-2s -0.007653 -0.019345 -0.405912 -0.022898 -0.006878 0.303557 9C 1-2pz -0.000898 -0.002155 -0.053955 -0.003221 -0.000805 0.043124 9C 1-2px -0.001415 -0.003953 -0.081854 -0.004889 -0.001602 0.067711 9C 1-2py 0.000834 0.002290 0.053369 0.003147 0.000963 -0.043080 10C 1-2s -0.004018 -0.008373 -0.162704 -0.007535 -0.001789 0.084946 10C 1-2pz -0.000096 -0.000384 -0.018391 -0.001451 -0.000252 0.020850 10C 1-2px -0.000617 -0.002444 -0.043684 -0.003118 -0.001464 0.048800 10C 1-2py -0.000068 0.000526 0.017922 0.001389 0.000514 -0.021991 11C 1-2s -0.002935 -0.004163 -0.099363 -0.001981 0.001719 -0.014643 11C 1-2pz 0.000469 0.000444 0.009510 -0.000222 -0.000427 0.009697 11C 1-2px -0.000059 -0.001049 -0.011230 -0.002170 -0.001847 0.047936 11C 1-2py -0.000535 -0.000359 -0.008509 0.000319 0.000570 -0.012607 12C 1-2s -0.004831 -0.004270 -0.131331 0.001976 0.006824 -0.128315 12C 1-2pz 0.000288 0.000026 -0.002000 -0.000229 0.000157 -0.004344 12C 1-2px 0.000888 0.000354 0.031975 -0.001816 -0.003327 0.069566 12C 1-2py -0.000502 -0.000134 -0.002748 0.000253 0.000209 -0.003352 13C 1-2s -0.009567 -0.007828 -0.301820 0.007881 0.020404 -0.407970 13C 1-2pz -0.000328 -0.000433 -0.017465 0.000185 0.001136 -0.024320 13C 1-2px 0.002306 0.001868 0.078575 -0.002330 -0.005726 0.116481 13C 1-2py 0.000019 0.000163 0.006710 -0.000055 -0.000416 0.008799 14C 1-2s -0.013620 -0.167312 -0.002488 0.135157 -0.459904 -0.014882 14C 1-2pz 0.002077 0.025368 0.000276 -0.023064 0.078339 0.002661 14C 1-2px 0.000498 0.005007 0.000231 -0.005769 0.019004 0.000579 14C 1-2py 0.002528 0.032907 0.000504 -0.030073 0.103509 0.003446 15C 1-2s -0.007211 -0.085681 -0.001088 0.046597 -0.156872 -0.004559 15C 1-2pz 0.000647 0.007470 -0.000118 -0.012399 0.041761 0.001649 15C 1-2px 0.000605 0.004392 0.000625 -0.007826 0.025068 0.000641 15C 1-2py 0.000469 0.007594 0.000368 -0.015805 0.054776 0.001886 16C 1-2s -0.006641 -0.088014 0.001757 0.011919 -0.042644 -0.001474 16C 1-2pz -0.000821 -0.012529 0.000548 -0.005747 0.018595 0.000639 16C 1-2px 0.000175 -0.002107 0.001225 -0.009477 0.030805 0.000578 16C 1-2py -0.001507 -0.021418 0.001294 -0.008054 0.026414 0.000617 17C 1-2s -0.012865 -0.177829 0.006761 -0.011288 0.031069 -0.000124 17C 1-2pz -0.001391 -0.020932 0.000884 -0.004160 0.012641 0.000317 17C 1-2px -0.003026 -0.050692 0.003583 -0.009811 0.029548 -0.000137 17C 1-2py -0.002709 -0.037214 0.002144 -0.006449 0.020046 0.000062 18C 1-2s -0.032355 -0.475731 0.023690 -0.054744 0.161042 -0.000407 18C 1-2pz -0.001998 -0.030546 0.001528 -0.004226 0.012547 0.000072 18C 1-2px -0.007719 -0.117796 0.006372 -0.015145 0.044772 -0.000190 18C 1-2py -0.003980 -0.056897 0.003009 -0.007450 0.022382 -0.000048 19C 1-2s -0.487232 0.037093 0.013443 -0.129096 -0.036621 -0.003141 19C 1-2pz -0.043053 0.003264 0.001176 -0.013911 -0.003954 -0.000396 19C 1-2px 0.035598 -0.002959 -0.001179 0.010256 0.002925 0.000216 19C 1-2py -0.126780 0.009899 0.003842 -0.039162 -0.011172 -0.000937 20C 1-2s -0.178925 0.012536 0.003445 -0.018523 -0.005010 -0.000407 20C 1-2pz -0.028151 0.002204 0.000801 -0.014216 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0.000145 10C 1-2pz -0.057461 0.306414 0.059195 -0.233749 0.023113 10C 1-2px 0.058638 -0.147751 -0.090911 0.368507 -0.033346 10C 1-2py 0.051962 -0.287589 -0.051207 0.201622 -0.020328 11C 1-2s 0.018848 -0.106586 -0.001233 -0.000628 -0.000517 11C 1-2pz -0.019620 0.147616 -0.018652 0.085106 -0.006789 11C 1-2px 0.050482 -0.057324 -0.122969 0.507409 -0.045380 11C 1-2py 0.015590 -0.138991 0.026591 -0.117411 0.009680 12C 1-2s 0.016298 -0.062807 -0.003246 0.007479 -0.000847 12C 1-2pz -0.043370 0.322855 -0.073754 0.327596 -0.027891 12C 1-2px 0.042990 -0.096984 -0.039528 0.154336 -0.013663 12C 1-2py 0.038165 -0.300683 0.073388 -0.325145 0.027609 13C 1-2s 0.003523 -0.010502 -0.002431 0.008922 -0.000814 13C 1-2pz -0.004070 0.016786 -0.002515 0.012794 -0.001085 13C 1-2px 0.040730 -0.128752 -0.021968 0.081525 -0.007437 13C 1-2py 0.001201 -0.007380 0.003497 -0.015359 0.001368 14C 1-2s 0.009685 0.004237 -0.001321 -0.000042 0.009450 14C 1-2pz 0.066432 0.027941 -0.005967 -0.000635 0.041578 14C 1-2px 0.024656 0.009711 -0.006244 0.001892 0.047299 14C 1-2py 0.099673 0.041951 -0.008842 -0.000967 0.061940 15C 1-2s 0.058269 0.025887 -0.001787 -0.002868 0.008961 15C 1-2pz 0.112045 0.049183 -0.002686 -0.005488 0.013254 15C 1-2px -0.337172 -0.156405 -0.061701 0.047236 0.493349 15C 1-2py 0.189106 0.082284 -0.000056 -0.010084 -0.013007 16C 1-2s 0.096474 0.043033 -0.000295 -0.004790 0.001078 16C 1-2pz 0.058351 0.022559 -0.031499 0.011905 0.245239 16C 1-2px -0.145810 -0.068951 -0.040030 0.026075 0.313431 16C 1-2py 0.103955 0.040646 -0.047252 0.017415 0.366799 17C 1-2s 0.050803 0.025064 0.001704 -0.004300 -0.009623 17C 1-2pz 0.132248 0.056952 -0.031121 0.007246 0.243681 17C 1-2px -0.286409 -0.133019 0.019216 0.007668 -0.163241 17C 1-2py 0.227823 0.096989 -0.051492 0.012636 0.401042 18C 1-2s 0.007632 0.004082 0.001355 -0.001269 -0.009728 18C 1-2pz -0.027448 -0.013583 -0.005019 0.003852 0.037219 18C 1-2px -0.083405 -0.041299 -0.007975 0.008753 0.055218 18C 1-2py -0.039477 -0.019454 -0.007591 0.005695 0.056277 19C 1-2s -0.005330 0.002417 0.009610 0.002870 0.001094 19C 1-2pz 0.024301 -0.010263 -0.046848 -0.013126 -0.005262 19C 1-2px -0.017067 0.007549 -0.006727 -0.000396 -0.000657 19C 1-2py 0.059899 -0.025531 -0.070370 -0.021327 -0.008021 20C 1-2s -0.035222 0.015442 0.010211 0.005295 0.001413 20C 1-2pz -0.118789 0.050304 -0.286830 -0.062900 -0.030008 20C 1-2px -0.252055 0.106662 -0.379264 -0.077252 -0.038993 20C 1-2py 0.066184 -0.029148 -0.090894 -0.027527 -0.010199 21C 1-2s -0.070103 0.029030 -0.001873 0.004166 0.000838 21C 1-2pz -0.053944 0.022792 -0.296482 -0.070021 -0.031943 21C 1-2px -0.122432 0.050294 -0.060909 -0.007469 -0.004993 21C 1-2py 0.032184 -0.012548 -0.431784 -0.109225 -0.048055 22C 1-2s -0.044559 0.019119 -0.008292 0.002010 0.000304 22C 1-2pz -0.095441 0.040591 -0.027465 0.001370 -0.000761 22C 1-2px -0.257092 0.106676 0.316465 0.097538 0.040148 22C 1-2py 0.104963 -0.043276 -0.360584 -0.096892 -0.041405 23C 1-2s -0.007614 0.003348 -0.008977 -0.001461 -0.000778 23C 1-2pz -0.061809 0.025758 -0.049586 -0.007608 -0.004090 23C 1-2px -0.043182 0.018162 -0.013817 -0.000032 -0.000550 23C 1-2py -0.058057 0.024075 -0.069027 -0.013018 -0.006412 24C 1-2s 0.000882 -0.002845 0.000524 0.000325 -0.000051 24C 1-2pz -0.001552 -0.001048 -0.003820 -0.000643 0.000320 24C 1-2px -0.000104 -0.000306 0.000458 -0.001109 -0.000081 24C 1-2py 0.000803 -0.003957 0.000115 0.002120 -0.000303 25C 1-2s -0.000859 0.000728 -0.000187 -0.000351 -0.000464 25C 1-2pz -0.002543 0.004321 -0.005457 -0.001469 0.000809 25C 1-2px -0.004579 -0.001833 -0.002478 0.000052 -0.001513 25C 1-2py -0.003665 -0.005654 -0.006322 0.000345 -0.000549 26C 1-2s -0.000833 -0.000150 0.000558 -0.000029 -0.000837 26C 1-2pz 0.004638 0.006726 -0.004205 -0.001195 0.005074 26C 1-2px -0.001716 -0.000801 -0.002373 -0.000064 0.000084 26C 1-2py 0.004825 0.003586 -0.003253 -0.000426 0.005021 27C 1-2s 0.000479 -0.000230 0.000529 0.000104 0.000214 27C 1-2pz 0.001380 0.001149 0.000630 -0.000133 -0.000247 27C 1-2px -0.000579 0.001088 -0.002221 -0.000171 0.001900 27C 1-2py 0.006948 0.003847 -0.002108 -0.000136 0.006968 28C 1-2s -0.000068 -0.000298 -0.000356 -0.000081 0.000345 28C 1-2pz 0.001134 0.000025 -0.000900 -0.000211 0.001286 28C 1-2px 0.000214 0.002495 -0.000886 -0.000125 0.000653 28C 1-2py 0.004407 0.005040 -0.000400 0.000034 0.002814 29C 1-2s 0.000405 0.000658 0.000914 0.000157 -0.000489 29C 1-2pz -0.000501 -0.004986 -0.008653 -0.001532 0.005831 29C 1-2px -0.003688 0.000267 0.000809 0.000655 0.001614 29C 1-2py 0.002427 0.000754 -0.001927 -0.000517 0.000803 30F 1-2s 0.001536 -0.015932 -0.000604 0.002081 -0.000346 30F 1-2pz -0.002443 0.020430 0.001426 -0.005301 0.000665 30F 1-2px 0.000266 -0.007550 0.000353 -0.001563 0.000058 30F 1-2py 0.002894 -0.025362 -0.001673 0.006193 -0.000796 31F 1-2s -0.000183 -0.010550 0.002876 -0.012127 0.000985 31F 1-2pz 0.000636 0.010318 -0.003957 0.016561 -0.001377 31F 1-2px 0.000516 0.007434 -0.002672 0.011183 -0.000929 31F 1-2py -0.000691 0.018343 -0.002721 0.011709 -0.000890 32F 1-2s -0.000485 -0.010763 0.004088 -0.017139 0.001442 32F 1-2pz 0.000853 -0.020659 0.003986 -0.017029 0.001346 32F 1-2px 0.001071 0.009482 -0.005327 0.022184 -0.001891 32F 1-2py -0.001090 -0.005228 0.004119 -0.017099 0.001482 33F 1-2s 0.004697 -0.011377 -0.004634 0.018414 -0.001641 33F 1-2pz 0.008569 -0.024412 -0.006522 0.025955 -0.002310 33F 1-2px 0.003545 -0.004345 -0.005768 0.023635 -0.002077 33F 1-2py 0.000354 0.000286 -0.001025 0.004041 -0.000363 34F 1-2s 0.004157 -0.016450 0.000234 -0.002325 0.000172 34F 1-2pz -0.004321 0.017977 -0.000599 0.003879 -0.000304 34F 1-2px 0.001999 -0.010926 0.001229 -0.005942 0.000486 34F 1-2py 0.006697 -0.027087 0.000687 -0.005050 0.000389 35F 1-2s 0.004004 -0.011441 -0.002726 0.010415 -0.000940 35F 1-2pz -0.004347 0.011791 0.003406 -0.013262 0.001190 35F 1-2px 0.001374 -0.002280 -0.001746 0.006988 -0.000616 35F 1-2py -0.006611 0.020534 0.003553 -0.013091 0.001198 36F 1-2s 0.009996 0.004052 -0.001681 0.000323 0.012448 36F 1-2pz 0.016182 0.006490 -0.003120 0.000690 0.023005 36F 1-2px 0.007254 0.003016 -0.000736 -0.000025 0.005134 36F 1-2py -0.011482 -0.004825 0.000648 0.000260 -0.004133 37F 1-2s 0.011344 0.004502 -0.002396 0.000620 0.017863 37F 1-2pz -0.015340 -0.006363 0.001520 0.000004 -0.010879 37F 1-2px 0.016378 0.006616 -0.002686 0.000514 0.019784 37F 1-2py 0.009093 0.003351 -0.003396 0.001229 0.025665 38F 1-2s 0.015578 0.006773 0.000136 -0.000892 -0.002117 38F 1-2pz 0.006965 0.003112 0.000413 -0.000569 -0.003575 38F 1-2px -0.025576 -0.011089 -0.000280 0.001461 0.003869 38F 1-2py 0.018696 0.008258 0.000710 -0.001339 -0.006637 39F 1-2s 0.008326 0.004220 0.002074 -0.001418 -0.015419 39F 1-2pz -0.017544 -0.008811 -0.003828 0.002725 0.028332 39F 1-2px 0.004387 0.001909 -0.000998 0.000229 0.007848 39F 1-2py 0.000693 0.000273 -0.000118 0.000030 0.000878 40F 1-2s 0.013090 0.006298 -0.000135 -0.000719 0.001977 40F 1-2pz 0.008142 0.003935 0.000003 -0.000476 0.000599 40F 1-2px -0.023432 -0.011063 0.000872 0.000960 -0.008100 40F 1-2py 0.012517 0.006046 -0.000008 -0.000730 0.001036 41F 1-2s 0.006955 0.003564 0.001967 -0.001308 -0.014691 41F 1-2pz 0.007649 0.003774 0.001505 -0.001103 -0.011101 41F 1-2px 0.004963 0.002141 -0.000979 0.000217 0.007761 41F 1-2py -0.012766 -0.006501 -0.003351 0.002271 0.024711 42F 1-2s -0.004802 0.001994 0.019522 0.005097 0.002150 42F 1-2pz 0.009265 -0.003862 -0.035165 -0.009213 -0.003860 42F 1-2px 0.005571 -0.002353 -0.006178 -0.001865 -0.000696 42F 1-2py -0.003896 0.001652 -0.011902 -0.002684 -0.001255 43F 1-2s -0.005930 0.002508 0.008311 0.002423 0.000936 43F 1-2pz -0.007748 0.003255 0.010698 0.003110 0.001206 43F 1-2px 0.006515 -0.002756 -0.003967 -0.001388 -0.000467 43F 1-2py 0.006895 -0.002930 -0.011092 -0.003183 -0.001239 44F 1-2s -0.009125 0.003924 -0.001664 0.000201 -0.000126 44F 1-2pz 0.000052 -0.000025 0.001477 0.000350 0.000153 44F 1-2px -0.018591 0.007972 -0.005126 -0.000033 -0.000440 44F 1-2py 0.004598 -0.001954 0.004905 0.000898 0.000485 45F 1-2s -0.011840 0.004951 0.002167 0.001448 0.000498 45F 1-2pz -0.006930 0.002897 0.004330 0.001595 0.000619 45F 1-2px -0.022378 0.009339 0.007289 0.003505 0.001279 45F 1-2py 0.007273 -0.003021 0.000540 -0.000403 -0.000097 46F 1-2s -0.007930 0.003286 -0.012733 -0.002592 -0.001251 46F 1-2pz -0.011579 0.004784 -0.022890 -0.004836 -0.002268 46F 1-2px 0.011760 -0.004823 0.008955 0.001382 0.000711 46F 1-2py 0.002054 -0.000823 0.000051 -0.000104 -0.000037 47F 1-2s -0.009138 0.003762 -0.016980 -0.003607 -0.001689 47F 1-2pz 0.010664 -0.004384 0.007254 0.001090 0.000589 47F 1-2px 0.000704 -0.000303 -0.008714 -0.002231 -0.000972 47F 1-2py -0.016000 0.006579 -0.030475 -0.006513 -0.003035 48H 1-1s 0.023751 -0.132635 -0.001469 -0.000601 -0.000641 49H 1-1s 0.118669 0.052436 -0.000287 -0.005599 0.001089 50H 1-1s -0.086080 0.035327 -0.001406 0.005036 0.001031 51H 1-1s -0.002461 0.012691 0.000680 -0.000859 0.000057 52H 1-1s 0.000166 0.001247 0.000830 -0.000074 -0.000024 53H 1-1s -0.000175 0.001613 0.000787 -0.000490 -0.000089 54H 1-1s 0.002482 -0.000984 0.004115 0.000617 -0.000237 55H 1-1s 0.002045 -0.000850 0.005990 0.001227 0.000165 56H 1-1s 0.000069 -0.000794 0.001820 0.000192 -0.001224 57H 1-1s -0.001441 -0.000266 0.000891 -0.000019 -0.001361 58H 1-1s -0.003793 -0.002108 0.001030 0.000035 -0.003574 59H 1-1s -0.002807 -0.001618 0.001355 -0.000121 -0.005176 60H 1-1s -0.000929 -0.000977 0.000303 0.000045 -0.000557 61H 1-1s 0.000835 -0.000448 0.000113 -0.000035 0.000186 62H 1-1s -0.005116 -0.003112 -0.002398 0.000185 0.007102 63H 1-1s -0.000196 -0.002180 -0.003045 -0.000573 0.001842 64H 1-1s 0.003522 -0.002493 -0.008744 -0.002107 0.000504 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.874536 1 O : -0.878474 2 O : -0.864622 3 O : -0.866394 4 O : -0.859954 5 O : -0.869235 6 O : -0.575728 7 O : -0.570017 8 O : -0.575695 9 C : 0.956699 10 C : 0.480899 11 C : -0.085046 12 C : 0.483522 13 C : 0.957613 14 C : 0.957799 15 C : 0.487769 16 C : -0.078830 17 C : 0.480900 18 C : 0.951969 19 C : 0.950850 20 C : 0.477687 21 C : -0.078731 22 C : 0.490875 23 C : 0.958829 24 C : 0.035443 25 C : 0.092408 26 C : 0.097666 27 C : 0.091191 28 C : 0.101625 29 C : 0.024539 30 F : -0.367091 31 F : -0.358320 32 F : -0.355523 33 F : -0.354054 34 F : -0.366505 35 F : -0.358739 36 F : -0.358284 37 F : -0.352375 38 F : -0.367154 39 F : -0.354279 40 F : -0.366302 41 F : -0.364687 42 F : -0.360912 43 F : -0.362296 44 F : -0.363180 45 F : -0.367111 46 F : -0.359348 47 F : -0.349942 48 H : 0.105740 49 H : 0.106265 50 H : 0.106187 51 H : 0.078862 52 H : 0.085654 53 H : 0.085817 54 H : 0.088032 55 H : 0.108966 56 H : 0.096463 57 H : 0.086098 58 H : 0.085222 59 H : 0.105064 60 H : 0.090396 61 H : 0.086399 62 H : 0.094019 63 H : 0.078367 64 H : 0.097530 Sum of atomic charges: -3.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 1.942215 s : 1.942215 pz : 1.734834 p : 4.932321 px : 1.484522 py : 1.712965 1 O s : 1.942213 s : 1.942213 pz : 1.747975 p : 4.936262 px : 1.342293 py : 1.845994 2 O s : 1.941883 s : 1.941883 pz : 1.733953 p : 4.922738 px : 1.482364 py : 1.706421 3 O s : 1.942053 s : 1.942053 pz : 1.480517 p : 4.924341 px : 1.924044 py : 1.519780 4 O s : 1.941893 s : 1.941893 pz : 1.748205 p : 4.918061 px : 1.331220 py : 1.838636 5 O s : 1.942015 s : 1.942015 pz : 1.481877 p : 4.927220 px : 1.938150 py : 1.507193 6 O s : 1.859725 s : 1.859725 pz : 1.391197 p : 4.716003 px : 1.975493 py : 1.349313 7 O s : 1.858647 s : 1.858647 pz : 1.320891 p : 4.711370 px : 1.777858 py : 1.612622 8 O s : 1.857575 s : 1.857575 pz : 1.439569 p : 4.718120 px : 1.862835 py : 1.415717 9 C s : 1.002223 s : 1.002223 pz : 0.653543 p : 2.041078 px : 0.733112 py : 0.654423 10 C s : 1.155027 s : 1.155027 pz : 0.746655 p : 2.364075 px : 0.876284 py : 0.741136 11 C s : 1.240068 s : 1.240068 pz : 1.019970 p : 2.844977 px : 0.792797 py : 1.032211 12 C s : 1.154537 s : 1.154537 pz : 0.770204 p : 2.361941 px : 0.819330 py : 0.772408 13 C s : 1.001185 s : 1.001185 pz : 0.610824 p : 2.041202 px : 0.831045 py : 0.599332 14 C s : 1.000713 s : 1.000713 pz : 0.681373 p : 2.041489 px : 0.605385 py : 0.754731 15 C s : 1.155436 s : 1.155436 pz : 0.714743 p : 2.356794 px : 0.884009 py : 0.758042 16 C s : 1.238602 s : 1.238602 pz : 1.086633 p : 2.840229 px : 0.833321 py : 0.920274 17 C s : 1.153816 s : 1.153816 pz : 0.748931 p : 2.365284 px : 0.777820 py : 0.838533 18 C s : 1.006713 s : 1.006713 pz : 0.616915 p : 2.041318 px : 0.789764 py : 0.634640 19 C s : 1.007843 s : 1.007843 pz : 0.622967 p : 2.041308 px : 0.618022 py : 0.800318 20 C s : 1.153337 s : 1.153337 pz : 0.778040 p : 2.368975 px : 0.809581 py : 0.781354 21 C s : 1.238725 s : 1.238725 pz : 1.030650 p : 2.840007 px : 0.927997 py : 0.881359 22 C s : 1.155022 s : 1.155022 pz : 0.729861 p : 2.354103 px : 0.783903 py : 0.840338 23 C s : 1.000065 s : 1.000065 pz : 0.710449 p : 2.041106 px : 0.651757 py : 0.678900 24 C s : 1.277348 s : 1.277348 pz : 0.752162 p : 2.687209 px : 0.972679 py : 0.962368 25 C s : 1.246253 s : 1.246253 pz : 0.949513 p : 2.661339 px : 0.968311 py : 0.743516 26 C s : 1.242415 s : 1.242415 pz : 0.837271 p : 2.659918 px : 0.956317 py : 0.866331 27 C s : 1.246247 s : 1.246247 pz : 0.813157 p : 2.662562 px : 0.905901 py : 0.943504 28 C s : 1.239544 s : 1.239544 pz : 0.936701 p : 2.658830 px : 0.927683 py : 0.794446 29 C s : 1.282934 s : 1.282934 pz : 0.787747 p : 2.692527 px : 0.980944 py : 0.923836 30 F s : 1.930278 s : 1.930278 pz : 1.806189 p : 5.436814 px : 1.941789 py : 1.688836 31 F s : 1.930036 s : 1.930036 pz : 1.793529 p : 5.428284 px : 1.834401 py : 1.800355 32 F s : 1.929530 s : 1.929530 pz : 1.778663 p : 5.425993 px : 1.749043 py : 1.898287 33 F s : 1.929381 s : 1.929381 pz : 1.613907 p : 5.424674 px : 1.815871 py : 1.994895 34 F s : 1.930242 s : 1.930242 pz : 1.844947 p : 5.436264 px : 1.965823 py : 1.625494 35 F s : 1.930076 s : 1.930076 pz : 1.836223 p : 5.428663 px : 1.921893 py : 1.670547 36 F s : 1.930078 s : 1.930078 pz : 1.534083 p : 5.428206 px : 1.928770 py : 1.965353 37 F s : 1.929264 s : 1.929264 pz : 1.914687 p : 5.423110 px : 1.750074 py : 1.758350 38 F s : 1.930240 s : 1.930240 pz : 1.980753 p : 5.436913 px : 1.616370 py : 1.839790 39 F s : 1.929524 s : 1.929524 pz : 1.448062 p : 5.424755 px : 1.985312 py : 1.991381 40 F s : 1.930128 s : 1.930128 pz : 1.933883 p : 5.436174 px : 1.656836 py : 1.845455 41 F s : 1.930541 s : 1.930541 pz : 1.924685 p : 5.434146 px : 1.986179 py : 1.523281 42 F s : 1.929939 s : 1.929939 pz : 1.502164 p : 5.430973 px : 1.954106 py : 1.974703 43 F s : 1.930425 s : 1.930425 pz : 1.835341 p : 5.431871 px : 1.911202 py : 1.685329 44 F s : 1.929937 s : 1.929937 pz : 1.995531 p : 5.433243 px : 1.452990 py : 1.984722 45 F s : 1.930239 s : 1.930239 pz : 1.966030 p : 5.436872 px : 1.540692 py : 1.930150 46 F s : 1.930135 s : 1.930135 pz : 1.571814 p : 5.429213 px : 1.863386 py : 1.994013 47 F s : 1.929092 s : 1.929092 pz : 1.948967 p : 5.420849 px : 1.984391 py : 1.487491 48 H s : 0.894260 s : 0.894260 49 H s : 0.893735 s : 0.893735 50 H s : 0.893813 s : 0.893813 51 H s : 0.921138 s : 0.921138 52 H s : 0.914346 s : 0.914346 53 H s : 0.914183 s : 0.914183 54 H s : 0.911968 s : 0.911968 55 H s : 0.891034 s : 0.891034 56 H s : 0.903537 s : 0.903537 57 H s : 0.913902 s : 0.913902 58 H s : 0.914778 s : 0.914778 59 H s : 0.894936 s : 0.894936 60 H s : 0.909604 s : 0.909604 61 H s : 0.913601 s : 0.913601 62 H s : 0.905981 s : 0.905981 63 H s : 0.921633 s : 0.921633 64 H s : 0.902470 s : 0.902470 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.799359 1 O : -0.803461 2 O : -0.789523 3 O : -0.791160 4 O : -0.784421 5 O : -0.794670 6 O : -0.476675 7 O : -0.471174 8 O : -0.476388 9 C : 0.774105 10 C : 0.416639 11 C : -0.101967 12 C : 0.418453 13 C : 0.774603 14 C : 0.774694 15 C : 0.423413 16 C : -0.096972 17 C : 0.415069 18 C : 0.771100 19 C : 0.770407 20 C : 0.411896 21 C : -0.096669 22 C : 0.426058 23 C : 0.775397 24 C : 0.105589 25 C : 0.131418 26 C : 0.134600 27 C : 0.128109 28 C : 0.137133 29 C : 0.098306 30 F : -0.299010 31 F : -0.290237 32 F : -0.287445 33 F : -0.286273 34 F : -0.298404 35 F : -0.290473 36 F : -0.290364 37 F : -0.284490 38 F : -0.298933 39 F : -0.286178 40 F : -0.297943 41 F : -0.296577 42 F : -0.293114 43 F : -0.293853 44 F : -0.294828 45 F : -0.298927 46 F : -0.291343 47 F : -0.282179 48 H : 0.059723 49 H : 0.060115 50 H : 0.060065 51 H : 0.038919 52 H : 0.044823 53 H : 0.044739 54 H : 0.046512 55 H : 0.062136 56 H : 0.052429 57 H : 0.044929 58 H : 0.044393 59 H : 0.059170 60 H : 0.047768 61 H : 0.045202 62 H : 0.051505 63 H : 0.039638 64 H : 0.053960 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 1.830132 s : 1.830132 pz : 1.733305 p : 4.969227 px : 1.514828 py : 1.721094 1 O s : 1.830395 s : 1.830395 pz : 1.748033 p : 4.973067 px : 1.379183 py : 1.845850 2 O s : 1.829690 s : 1.829690 pz : 1.732609 p : 4.959833 px : 1.512770 py : 1.714453 3 O s : 1.829669 s : 1.829669 pz : 1.502194 p : 4.961491 px : 1.921393 py : 1.537904 4 O s : 1.829247 s : 1.829247 pz : 1.747944 p : 4.955174 px : 1.369193 py : 1.838037 5 O s : 1.830131 s : 1.830131 pz : 1.503602 p : 4.964538 px : 1.934262 py : 1.526674 6 O s : 1.750837 s : 1.750837 pz : 1.398333 p : 4.725838 px : 1.970728 py : 1.356777 7 O s : 1.749567 s : 1.749567 pz : 1.323759 p : 4.721607 px : 1.779382 py : 1.618465 8 O s : 1.748448 s : 1.748448 pz : 1.447242 p : 4.727941 px : 1.860147 py : 1.420552 9 C s : 0.992895 s : 0.992895 pz : 0.719274 p : 2.233001 px : 0.793636 py : 0.720090 10 C s : 1.062820 s : 1.062820 pz : 0.790055 p : 2.520542 px : 0.948388 py : 0.782098 11 C s : 1.071387 s : 1.071387 pz : 1.057453 p : 3.030580 px : 0.906542 py : 1.066586 12 C s : 1.062878 s : 1.062878 pz : 0.812141 p : 2.518668 px : 0.896799 py : 0.809728 13 C s : 0.992075 s : 0.992075 pz : 0.680417 p : 2.233322 px : 0.883042 py : 0.669864 14 C s : 0.991757 s : 0.991757 pz : 0.745418 p : 2.233550 px : 0.675525 py : 0.812607 15 C s : 1.063377 s : 1.063377 pz : 0.743401 p : 2.513211 px : 0.955168 py : 0.814641 16 C s : 1.070204 s : 1.070204 pz : 1.115051 p : 3.026768 px : 0.919551 py : 0.992166 17 C s : 1.062261 s : 1.062261 pz : 0.772456 p : 2.522670 px : 0.859017 py : 0.891198 18 C s : 0.996552 s : 0.996552 pz : 0.686856 p : 2.232348 px : 0.843056 py : 0.702435 19 C s : 0.997404 s : 0.997404 pz : 0.691814 p : 2.232189 px : 0.686528 py : 0.853848 20 C s : 1.061610 s : 1.061610 pz : 0.810787 p : 2.526494 px : 0.868773 py : 0.846934 21 C s : 1.070204 s : 1.070204 pz : 1.074754 p : 3.026465 px : 0.983716 py : 0.967994 22 C s : 1.063316 s : 1.063316 pz : 0.767697 p : 2.510626 px : 0.845677 py : 0.897252 23 C s : 0.991290 s : 0.991290 pz : 0.772079 p : 2.233314 px : 0.717004 py : 0.744230 24 C s : 1.088815 s : 1.088815 pz : 0.798577 p : 2.805596 px : 1.009196 py : 0.997823 25 C s : 1.078728 s : 1.078728 pz : 0.992670 p : 2.789854 px : 1.009085 py : 0.788099 26 C s : 1.075509 s : 1.075509 pz : 0.887185 p : 2.789891 px : 0.997576 py : 0.905131 27 C s : 1.079218 s : 1.079218 pz : 0.867370 p : 2.792673 px : 0.945177 py : 0.980127 28 C s : 1.073785 s : 1.073785 pz : 0.981761 p : 2.789082 px : 0.968008 py : 0.839313 29 C s : 1.093356 s : 1.093356 pz : 0.834507 p : 2.808338 px : 1.014571 py : 0.959259 30 F s : 1.865260 s : 1.865260 pz : 1.805111 p : 5.433751 px : 1.938633 py : 1.690007 31 F s : 1.865541 s : 1.865541 pz : 1.792449 p : 5.424696 px : 1.832634 py : 1.799613 32 F s : 1.864471 s : 1.864471 pz : 1.778479 p : 5.422974 px : 1.749014 py : 1.895482 33 F s : 1.864357 s : 1.864357 pz : 1.616795 p : 5.421916 px : 1.814961 py : 1.990160 34 F s : 1.865215 s : 1.865215 pz : 1.842986 p : 5.433189 px : 1.962508 py : 1.627695 35 F s : 1.865516 s : 1.865516 pz : 1.834354 p : 5.424957 px : 1.918852 py : 1.671751 36 F s : 1.865789 s : 1.865789 pz : 1.537497 p : 5.424576 px : 1.925250 py : 1.961828 37 F s : 1.864159 s : 1.864159 pz : 1.911949 p : 5.420331 px : 1.750008 py : 1.758374 38 F s : 1.865092 s : 1.865092 pz : 1.976569 p : 5.433841 px : 1.618756 py : 1.838517 39 F s : 1.864530 s : 1.864530 pz : 1.453633 p : 5.421647 px : 1.981220 py : 1.986794 40 F s : 1.864779 s : 1.864779 pz : 1.930343 p : 5.433164 px : 1.659106 py : 1.843715 41 F s : 1.866370 s : 1.866370 pz : 1.921429 p : 5.430207 px : 1.982135 py : 1.526643 42 F s : 1.865271 s : 1.865271 pz : 1.506690 p : 5.427843 px : 1.950254 py : 1.970899 43 F s : 1.865975 s : 1.865975 pz : 1.833695 p : 5.427878 px : 1.908140 py : 1.686042 44 F s : 1.864566 s : 1.864566 pz : 1.990866 p : 5.430262 px : 1.458554 py : 1.980841 45 F s : 1.865111 s : 1.865111 pz : 1.962240 p : 5.433816 px : 1.544617 py : 1.926958 46 F s : 1.865822 s : 1.865822 pz : 1.574542 p : 5.425521 px : 1.861434 py : 1.989545 47 F s : 1.863982 s : 1.863982 pz : 1.945630 p : 5.418197 px : 1.979979 py : 1.492588 48 H s : 0.940277 s : 0.940277 49 H s : 0.939885 s : 0.939885 50 H s : 0.939935 s : 0.939935 51 H s : 0.961081 s : 0.961081 52 H s : 0.955177 s : 0.955177 53 H s : 0.955261 s : 0.955261 54 H s : 0.953488 s : 0.953488 55 H s : 0.937864 s : 0.937864 56 H s : 0.947571 s : 0.947571 57 H s : 0.955071 s : 0.955071 58 H s : 0.955607 s : 0.955607 59 H s : 0.940830 s : 0.940830 60 H s : 0.952232 s : 0.952232 61 H s : 0.954798 s : 0.954798 62 H s : 0.948495 s : 0.948495 63 H s : 0.960362 s : 0.960362 64 H s : 0.946040 s : 0.946040 ***************************** * 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 O 6.8745 6.0000 -0.8745 1.4741 1.4741 0.0000 1 O 6.8785 6.0000 -0.8785 1.4683 1.4683 -0.0000 2 O 6.8646 6.0000 -0.8646 1.4876 1.4876 0.0000 3 O 6.8664 6.0000 -0.8664 1.4853 1.4853 -0.0000 4 O 6.8600 6.0000 -0.8600 1.4951 1.4951 -0.0000 5 O 6.8692 6.0000 -0.8692 1.4799 1.4799 -0.0000 6 O 6.5757 6.0000 -0.5757 1.8364 1.8364 0.0000 7 O 6.5700 6.0000 -0.5700 1.8400 1.8400 -0.0000 8 O 6.5757 6.0000 -0.5757 1.8354 1.8354 0.0000 9 C 3.0433 4.0000 0.9567 3.5579 3.5579 0.0000 10 C 3.5191 4.0000 0.4809 3.7904 3.7904 0.0000 11 C 4.0850 4.0000 -0.0850 3.8106 3.8106 0.0000 12 C 3.5165 4.0000 0.4835 3.7893 3.7893 0.0000 13 C 3.0424 4.0000 0.9576 3.5595 3.5595 0.0000 14 C 3.0422 4.0000 0.9578 3.5605 3.5605 0.0000 15 C 3.5122 4.0000 0.4878 3.7856 3.7856 0.0000 16 C 4.0788 4.0000 -0.0788 3.8115 3.8115 0.0000 17 C 3.5191 4.0000 0.4809 3.7919 3.7919 0.0000 18 C 3.0480 4.0000 0.9520 3.5523 3.5523 0.0000 19 C 3.0492 4.0000 0.9508 3.5511 3.5511 -0.0000 20 C 3.5223 4.0000 0.4777 3.7945 3.7945 -0.0000 21 C 4.0787 4.0000 -0.0787 3.8122 3.8122 0.0000 22 C 3.5091 4.0000 0.4909 3.7841 3.7841 -0.0000 23 C 3.0412 4.0000 0.9588 3.5615 3.5615 -0.0000 24 C 3.9646 4.0000 0.0354 3.8003 3.8003 0.0000 25 C 3.9076 4.0000 0.0924 3.8183 3.8183 0.0000 26 C 3.9023 4.0000 0.0977 3.8225 3.8225 0.0000 27 C 3.9088 4.0000 0.0912 3.8200 3.8200 0.0000 28 C 3.8984 4.0000 0.1016 3.8273 3.8273 0.0000 29 C 3.9755 4.0000 0.0245 3.7932 3.7932 -0.0000 30 F 7.3671 7.0000 -0.3671 0.8739 0.8739 0.0000 31 F 7.3583 7.0000 -0.3583 0.8816 0.8816 0.0000 32 F 7.3555 7.0000 -0.3555 0.8833 0.8833 0.0000 33 F 7.3541 7.0000 -0.3541 0.8842 0.8842 0.0000 34 F 7.3665 7.0000 -0.3665 0.8744 0.8744 -0.0000 35 F 7.3587 7.0000 -0.3587 0.8814 0.8814 0.0000 36 F 7.3583 7.0000 -0.3583 0.8822 0.8822 0.0000 37 F 7.3524 7.0000 -0.3524 0.8858 0.8858 0.0000 38 F 7.3672 7.0000 -0.3672 0.8739 0.8739 -0.0000 39 F 7.3543 7.0000 -0.3543 0.8845 0.8845 -0.0000 40 F 7.3663 7.0000 -0.3663 0.8748 0.8748 -0.0000 41 F 7.3647 7.0000 -0.3647 0.8771 0.8771 -0.0000 42 F 7.3609 7.0000 -0.3609 0.8797 0.8797 -0.0000 43 F 7.3623 7.0000 -0.3623 0.8785 0.8785 -0.0000 44 F 7.3632 7.0000 -0.3632 0.8773 0.8773 0.0000 45 F 7.3671 7.0000 -0.3671 0.8740 0.8740 0.0000 46 F 7.3593 7.0000 -0.3593 0.8816 0.8816 0.0000 47 F 7.3499 7.0000 -0.3499 0.8878 0.8878 0.0000 48 H 0.8943 1.0000 0.1057 0.9888 0.9888 0.0000 49 H 0.8937 1.0000 0.1063 0.9887 0.9887 -0.0000 50 H 0.8938 1.0000 0.1062 0.9887 0.9887 0.0000 51 H 0.9211 1.0000 0.0789 0.9938 0.9938 0.0000 52 H 0.9143 1.0000 0.0857 0.9927 0.9927 0.0000 53 H 0.9142 1.0000 0.0858 0.9926 0.9926 0.0000 54 H 0.9120 1.0000 0.0880 0.9923 0.9923 0.0000 55 H 0.8910 1.0000 0.1090 0.9881 0.9881 0.0000 56 H 0.9035 1.0000 0.0965 0.9907 0.9907 -0.0000 57 H 0.9139 1.0000 0.0861 0.9926 0.9926 0.0000 58 H 0.9148 1.0000 0.0852 0.9927 0.9927 0.0000 59 H 0.8949 1.0000 0.1051 0.9890 0.9890 0.0000 60 H 0.9096 1.0000 0.0904 0.9918 0.9918 -0.0000 61 H 0.9136 1.0000 0.0864 0.9925 0.9925 0.0000 62 H 0.9060 1.0000 0.0940 0.9912 0.9912 -0.0000 63 H 0.9216 1.0000 0.0784 0.9939 0.9939 0.0000 64 H 0.9025 1.0000 0.0975 0.9905 0.9905 -0.0000 Mayer bond orders larger than 0.1 B( 0-O , 17-C ) : 1.3147 B( 1-O , 20-C ) : 1.3090 B( 2-O , 15-C ) : 1.3305 B( 3-O , 12-C ) : 1.3291 B( 4-O , 22-C ) : 1.3372 B( 5-O , 10-C ) : 1.3217 B( 6-O , 24-C ) : 0.9019 B( 6-O , 25-C ) : 0.9040 B( 7-O , 26-C ) : 0.9033 B( 7-O , 27-C ) : 0.9032 B( 8-O , 28-C ) : 0.9084 B( 8-O , 29-C ) : 0.8972 B( 9-C , 10-C ) : 0.9517 B( 9-C , 30-F ) : 0.8531 B( 9-C , 31-F ) : 0.8568 B( 9-C , 32-F ) : 0.8611 B( 10-C , 11-C ) : 1.3599 B( 11-C , 12-C ) : 1.3534 B( 11-C , 48-H ) : 0.9379 B( 12-C , 13-C ) : 0.9523 B( 13-C , 33-F ) : 0.8629 B( 13-C , 34-F ) : 0.8534 B( 13-C , 35-F ) : 0.8560 B( 14-C , 15-C ) : 0.9530 B( 14-C , 36-F ) : 0.8563 B( 14-C , 37-F ) : 0.8634 B( 14-C , 38-F ) : 0.8529 B( 15-C , 16-C ) : 1.3459 B( 16-C , 17-C ) : 1.3705 B( 16-C , 49-H ) : 0.9384 B( 17-C , 18-C ) : 0.9496 B( 18-C , 39-F ) : 0.8613 B( 18-C , 40-F ) : 0.8536 B( 18-C , 41-F ) : 0.8520 B( 19-C , 20-C ) : 0.9490 B( 19-C , 42-F ) : 0.8573 B( 19-C , 43-F ) : 0.8532 B( 19-C , 44-F ) : 0.8558 B( 20-C , 21-C ) : 1.3793 B( 21-C , 22-C ) : 1.3384 B( 21-C , 50-H ) : 0.9383 B( 22-C , 23-C ) : 0.9533 B( 23-C , 45-F ) : 0.8530 B( 23-C , 46-F ) : 0.8553 B( 23-C , 47-F ) : 0.8650 B( 24-C , 51-H ) : 0.9554 B( 24-C , 52-H ) : 0.9639 B( 24-C , 53-H ) : 0.9624 B( 25-C , 26-C ) : 0.9680 B( 25-C , 54-H ) : 0.9559 B( 25-C , 55-H ) : 0.9585 B( 26-C , 56-H ) : 0.9622 B( 26-C , 57-H ) : 0.9597 B( 27-C , 28-C ) : 0.9673 B( 27-C , 58-H ) : 0.9574 B( 27-C , 59-H ) : 0.9595 B( 28-C , 60-H ) : 0.9638 B( 28-C , 61-H ) : 0.9598 B( 29-C , 62-H ) : 0.9606 B( 29-C , 63-H ) : 0.9590 B( 29-C , 64-H ) : 0.9597 ------- TIMINGS ------- Total SCF time: 0 hours 0 min 0 sec Total time .... 0.628 sec Sum of individual times .... 0.469 sec ( 74.7%) Fock matrix formation .... 0.004 sec ( 0.7%) Diagonalization .... 0.164 sec ( 26.1%) Density matrix formation .... 0.020 sec ( 3.2%) Population analysis .... 0.142 sec ( 22.6%) Initial guess .... 0.024 sec ( 3.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.010 sec ( 1.6%) SOSCF solution .... 0.105 sec ( 16.7%) ------------------------------------------------------------------------------ ORCA CIS CALCULATION ------------------------------------------------------------------------------ Input orbitals are from ... orca-bafwub.gbw CI-vector output ... orca-bafwub.cis Tamm-Dancoff approximation ... operative CIS-Integral strategy ... AO-integrals Integral handling ... AO integral Conventional Reference state ... RHF Generation of triplets ... off Number of operators ... 1 Orbital ranges used for CIS calculation: Operator 0: Orbitals 0...141 to 142...208 XAS localization array: Operator 0: Orbitals -1... -1 ------------------- XC-INTEGRATION GRID ------------------- General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 41516 ( 0.2 sec) # of grid points (after weights+screening) ... 37051 ( 4.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 2.1 sec Total number of grid points ... 37051 Total number of batches ... 614 Average number of points per batch ... 60 Average number of grid points per atom ... 570 Average number of shells per batch ... 51.95 (45.97%) Average number of basis functions per batch ... 90.11 (43.12%) Average number of large shells per batch ... 26.58 (51.16%) Average number of large basis fcns per batch ... 46.90 (52.05%) Maximum spatial batch extension ... 18.62, 20.27, 19.67 au Average spatial batch extension ... 3.69, 3.83, 3.88 au ------------------------ DAVIDSON-DIAGONALIZATION ------------------------ Dimension of the eigenvalue problem ... 9514 Number of roots to be determined ... 28 Maximum size of the expansion space ... 56 Convergence tolerance for the residual ... 1.000e-06 Convergence tolerance for the energies ... 1.000e-06 Orthogonality tolerance ... 1.000e-14 Level Shift ... 0.000e+00 Constructing the preconditioner ... o.k. Building the initial guess ... o.k. Number of trial vectors determined ... 30 ****Iteration 0**** Memory handling for direct AO based CIS: Memory per vector needed ... 1 MB Memory needed ... 30 MB Memory available ... 512 MB Number of vectors per batch ... 512 Number of batches ... 1 Time for densities: 0.472 Time for J+K (Conventional): 0.146 Time for Sigma-Completion: 0.891 Size of expansion space: 30 Lowest Energy : 0.133281770791 Maximum Energy change : 0.303799613701 (vector 27) Maximum residual norm : 0.007213376092 Rebuilding the expansion space ****Iteration 1**** Time for densities: 0.926 Time for J+K (Conventional): 0.307 Time for Sigma-Completion: 1.556 Size of expansion space: 56 Lowest Energy : 0.124655772781 Maximum Energy change : 0.027801108734 (vector 21) Maximum residual norm : 0.008071364610 Rebuilding the expansion space ****Iteration 34**** Time for densities: 0.703 Time for J+K (Conventional): 0.213 Time for Sigma-Completion: 1.161 Size of expansion space: 40 Lowest Energy : 0.124514416723 Maximum Energy change : 0.000002223154 (vector 25) Maximum residual norm : 0.000000428318 *** CONVERGENCE OF RESIDUAL NORM REACHED *** Storing the converged CI vectors ... orca-bafwub.cis1 *** DAVIDSON DONE *** Total time for solving the CIS problem: 117.503sec ----------------------------- CIS-EXCITED STATES (SINGLETS) ----------------------------- the weight of the individual excitations are printed if larger than 0.01 STATE 1: E= 0.124514 au 3.388 eV 27327.8 cm**-1 133a -> 150a : 0.029001 (c= 0.17029769) 134a -> 150a : 0.013290 (c= -0.11528359) 138a -> 143a : 0.012515 (c= 0.11187251) 138a -> 144a : 0.929887 (c= 0.96430673) STATE 2: E= 0.128191 au 3.488 eV 28134.6 cm**-1 134a -> 148a : 0.012827 (c= -0.11325463) 135a -> 148a : 0.017798 (c= -0.13340962) 136a -> 142a : 0.903425 (c= 0.95048647) 137a -> 142a : 0.038698 (c= 0.19671857) STATE 3: E= 0.128838 au 3.506 eV 28276.7 cm**-1 134a -> 149a : 0.017234 (c= -0.13127915) 135a -> 149a : 0.021512 (c= 0.14666875) 136a -> 143a : 0.036815 (c= -0.19187242) 137a -> 143a : 0.893396 (c= 0.94519638) 137a -> 144a : 0.010890 (c= -0.10435408) STATE 4: E= 0.147658 au 4.018 eV 32407.2 cm**-1 139a -> 142a : 0.397610 (c= 0.63056320) 140a -> 143a : 0.480729 (c= 0.69334600) 141a -> 143a : 0.018548 (c= -0.13619272) 141a -> 144a : 0.067451 (c= 0.25971295) STATE 5: E= 0.149886 au 4.079 eV 32896.1 cm**-1 139a -> 142a : 0.174015 (c= 0.41715074) 139a -> 144a : 0.016988 (c= 0.13033828) 140a -> 144a : 0.027197 (c= -0.16491591) 141a -> 142a : 0.014001 (c= 0.11832617) 141a -> 144a : 0.722871 (c= -0.85021830) STATE 6: E= 0.153497 au 4.177 eV 33688.6 cm**-1 139a -> 142a : 0.376713 (c= 0.61376976) 140a -> 143a : 0.417015 (c= -0.64576712) 140a -> 144a : 0.021290 (c= 0.14590949) 141a -> 143a : 0.038732 (c= 0.19680366) 141a -> 144a : 0.114037 (c= 0.33769303) STATE 7: E= 0.174840 au 4.758 eV 38372.9 cm**-1 132a -> 143a : 0.012317 (c= -0.11098305) 133a -> 143a : 0.089339 (c= -0.29889707) 134a -> 143a : 0.281906 (c= -0.53094812) 135a -> 143a : 0.356026 (c= 0.59667945) 137a -> 149a : 0.223148 (c= 0.47238573) STATE 8: E= 0.175127 au 4.765 eV 38436.0 cm**-1 130a -> 142a : 0.015984 (c= 0.12642881) 132a -> 142a : 0.073207 (c= 0.27056820) 133a -> 142a : 0.128909 (c= -0.35903938) 134a -> 142a : 0.214992 (c= -0.46367200) 135a -> 142a : 0.300956 (c= -0.54859496) 136a -> 148a : 0.230294 (c= 0.47988926) STATE 9: E= 0.175848 au 4.785 eV 38594.2 cm**-1 133a -> 144a : 0.475691 (c= 0.68970388) 134a -> 144a : 0.223503 (c= -0.47276068) 138a -> 150a : 0.272883 (c= 0.52238231) STATE 10: E= 0.200516 au 5.456 eV 44008.2 cm**-1 139a -> 145a : 0.913582 (c= 0.95581475) 139a -> 156a : 0.047983 (c= 0.21904933) 141a -> 145a : 0.010901 (c= 0.10440660) STATE 11: E= 0.200562 au 5.458 eV 44018.2 cm**-1 140a -> 146a : 0.879959 (c= 0.93806137) 140a -> 157a : 0.046765 (c= -0.21625213) 141a -> 146a : 0.046960 (c= -0.21670211) STATE 12: E= 0.200734 au 5.462 eV 44056.0 cm**-1 139a -> 147a : 0.012957 (c= -0.11382878) 140a -> 147a : 0.039465 (c= 0.19865797) 141a -> 147a : 0.884003 (c= 0.94021431) 141a -> 158a : 0.017295 (c= -0.13151143) 141a -> 159a : 0.030108 (c= 0.17351593) STATE 13: E= 0.205669 au 5.597 eV 45139.2 cm**-1 140a -> 143a : 0.048802 (c= 0.22091237) 141a -> 143a : 0.918245 (c= 0.95825107) 141a -> 144a : 0.012212 (c= -0.11050685) STATE 14: E= 0.207525 au 5.647 eV 45546.6 cm**-1 139a -> 142a : 0.015694 (c= 0.12527514) 140a -> 142a : 0.026390 (c= -0.16245094) 141a -> 142a : 0.941299 (c= -0.97020585) STATE 15: E= 0.209366 au 5.697 eV 45950.4 cm**-1 140a -> 143a : 0.010976 (c= 0.10476722) 140a -> 144a : 0.924261 (c= 0.96138493) 141a -> 144a : 0.042293 (c= -0.20565334) STATE 16: E= 0.213927 au 5.821 eV 46951.6 cm**-1 139a -> 143a : 0.018396 (c= -0.13563188) 139a -> 144a : 0.950704 (c= -0.97504053) STATE 17: E= 0.220758 au 6.007 eV 48450.8 cm**-1 140a -> 142a : 0.949878 (c= -0.97461669) 141a -> 142a : 0.030036 (c= 0.17330965) STATE 18: E= 0.222164 au 6.045 eV 48759.4 cm**-1 139a -> 153a : 0.013037 (c= -0.11418104) 140a -> 153a : 0.039788 (c= 0.19947009) 141a -> 153a : 0.887549 (c= 0.94209808) 141a -> 165a : 0.045868 (c= -0.21416902) STATE 19: E= 0.222594 au 6.057 eV 48853.7 cm**-1 139a -> 148a : 0.010020 (c= -0.10009880) 139a -> 151a : 0.907384 (c= -0.95256689) 139a -> 163a : 0.046622 (c= 0.21592193) 141a -> 151a : 0.010965 (c= -0.10471359) STATE 20: E= 0.222661 au 6.059 eV 48868.3 cm**-1 140a -> 152a : 0.884355 (c= -0.94040174) 140a -> 164a : 0.045760 (c= -0.21391612) 141a -> 152a : 0.047233 (c= 0.21733217) STATE 21: E= 0.223446 au 6.080 eV 49040.8 cm**-1 139a -> 143a : 0.952168 (c= -0.97579113) 139a -> 144a : 0.017799 (c= 0.13341116) STATE 22: E= 0.226120 au 6.153 eV 49627.6 cm**-1 133a -> 143a : 0.023398 (c= -0.15296505) 138a -> 143a : 0.930900 (c= -0.96483168) 138a -> 144a : 0.011468 (c= 0.10708983) STATE 23: E= 0.227314 au 6.186 eV 49889.8 cm**-1 133a -> 142a : 0.027014 (c= 0.16435934) 134a -> 142a : 0.011023 (c= -0.10499118) 138a -> 142a : 0.944523 (c= -0.97186570) STATE 24: E= 0.229191 au 6.237 eV 50301.7 cm**-1 139a -> 148a : 0.081435 (c= 0.28536800) 139a -> 150a : 0.011428 (c= 0.10690336) 140a -> 149a : 0.070732 (c= 0.26595397) 140a -> 150a : 0.037196 (c= -0.19286393) 141a -> 149a : 0.012966 (c= -0.11387005) 141a -> 150a : 0.704054 (c= -0.83907936) STATE 25: E= 0.230047 au 6.260 eV 50489.4 cm**-1 139a -> 148a : 0.500116 (c= 0.70718859) 140a -> 149a : 0.373749 (c= -0.61134993) 141a -> 149a : 0.021826 (c= 0.14773748) STATE 26: E= 0.231534 au 6.300 eV 50815.9 cm**-1 139a -> 148a : 0.309592 (c= 0.55640955) 140a -> 149a : 0.417639 (c= 0.64624976) 141a -> 149a : 0.015409 (c= -0.12413472) 141a -> 150a : 0.163300 (c= 0.40410410) STATE 27: E= 0.237922 au 6.474 eV 52217.8 cm**-1 136a -> 144a : 0.027341 (c= 0.16535224) 137a -> 142a : 0.010860 (c= 0.10421024) 137a -> 143a : 0.012036 (c= -0.10970757) 137a -> 144a : 0.933208 (c= -0.96602685) STATE 28: E= 0.241820 au 6.580 eV 53073.4 cm**-1 136a -> 143a : 0.017932 (c= 0.13391081) 136a -> 144a : 0.938486 (c= 0.96875499) 137a -> 144a : 0.027007 (c= 0.16433845) ---------------------- CIS-EXCITATION SPECTRA ---------------------- Center of mass = ( -0.6005, -1.2439, 0.0519) Calculating the Dipole integrals ... done Transforming integrals ... done Calculating the Linear Momentum integrals ... done Transforming integrals ... done Calculating angular momentum integrals ... done Transforming integrals ... done ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION ELECTRIC DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc T2 TX TY TZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 27327.8 365.9 0.000003355 0.00004 -0.00342 0.00036 0.00535 2 28134.6 355.4 0.000009698 0.00011 0.00503 -0.00856 -0.00385 3 28276.7 353.6 0.000015943 0.00019 -0.00296 -0.01155 -0.00659 4 32407.2 308.6 0.003998154 0.04062 -0.15140 -0.03493 0.12835 5 32896.1 304.0 0.273790323 2.73999 -1.28602 1.01258 0.24662 6 33688.6 296.8 0.578317665 5.65144 1.37536 1.50101 1.22751 7 38372.9 260.6 0.000216772 0.00186 -0.02331 -0.02842 -0.02256 8 38436.0 260.2 0.000213593 0.00183 -0.00854 -0.03299 -0.02585 9 38594.2 259.1 0.000027057 0.00023 0.01516 0.00083 -0.00043 10 44008.2 227.2 0.001756133 0.01314 -0.10693 0.03712 -0.01801 11 44018.2 227.2 0.001876389 0.01403 -0.09529 0.06811 0.01772 12 44056.0 227.0 0.000714331 0.00534 0.01901 0.06126 -0.03497 13 45139.2 221.5 0.000373911 0.00273 0.00890 -0.02835 -0.04295 14 45546.6 219.6 0.000437422 0.00316 0.03238 -0.01769 0.04243 15 45950.4 217.6 0.000295788 0.00212 0.01201 -0.00873 0.04357 16 46951.6 213.0 0.000170666 0.00120 0.01234 0.00360 -0.03211 17 48450.8 206.4 0.000000196 0.00000 0.00050 -0.00019 0.00102 18 48759.4 205.1 0.000052906 0.00036 0.01419 -0.00744 0.01003 19 48853.7 204.7 0.000526868 0.00355 -0.05170 -0.00225 -0.02954 20 48868.3 204.6 0.000259856 0.00175 -0.00500 0.03521 0.02204 21 49040.8 203.9 0.000018352 0.00012 -0.01106 0.00060 -0.00071 22 49627.6 201.5 0.000566096 0.00376 0.05820 0.00403 -0.01876 23 49889.8 200.4 0.000194993 0.00129 -0.02594 -0.01255 -0.02137 24 50301.7 198.8 0.062921703 0.41181 -0.14124 -0.34617 0.52156 25 50489.4 198.1 0.108479316 0.70733 0.76181 -0.35567 0.02179 26 50815.9 196.8 0.014780188 0.09575 0.05809 0.29477 0.07410 27 52217.8 191.5 0.000453375 0.00286 0.00693 -0.02764 0.04524 28 53073.4 188.4 0.000384431 0.00238 0.02425 0.02315 -0.03550 ----------------------------------------------------------------------------- ABSORPTION SPECTRUM VIA TRANSITION VELOCITY DIPOLE MOMENTS ----------------------------------------------------------------------------- State Energy Wavelength fosc P2 PX PY PZ (cm-1) (nm) (au**2) (au) (au) (au) ----------------------------------------------------------------------------- 1 27327.8 365.9 0.002867241 0.00054 -0.00123 -0.01743 -0.01517 2 28134.6 355.4 0.002404649 0.00046 0.01131 0.01004 -0.01528 3 28276.7 353.6 0.002411154 0.00047 0.00047 -0.01190 0.01800 4 32407.2 308.6 0.002340654 0.00052 0.01622 0.00373 -0.01554 5 32896.1 304.0 0.163932740 0.03686 0.15114 -0.11486 -0.02866 6 33688.6 296.8 0.290393871 0.06686 -0.15041 -0.16146 -0.13480 7 38372.9 260.6 0.000003155 0.00000 0.00076 0.00049 0.00008 8 38436.0 260.2 0.000014927 0.00000 0.00120 0.00146 0.00060 9 38594.2 259.1 0.000000356 0.00000 0.00010 -0.00026 0.00014 10 44008.2 227.2 0.001685539 0.00051 0.01502 0.00729 -0.01511 11 44018.2 227.2 0.001872888 0.00056 0.00239 -0.01683 0.01657 12 44056.0 227.0 0.001687514 0.00051 -0.00250 -0.01731 -0.01422 13 45139.2 221.5 0.000120100 0.00004 0.00042 0.00220 0.00566 14 45546.6 219.6 0.000099547 0.00003 -0.00129 0.00159 -0.00518 15 45950.4 217.6 0.000210336 0.00007 -0.00153 -0.00310 -0.00736 16 46951.6 213.0 0.000147723 0.00005 -0.00082 0.00305 0.00612 17 48450.8 206.4 0.000000258 0.00000 -0.00024 0.00004 0.00016 18 48759.4 205.1 0.000005583 0.00000 -0.00047 -0.00016 -0.00127 19 48853.7 204.7 0.000180097 0.00006 0.00720 -0.00024 0.00286 20 48868.3 204.6 0.000085053 0.00003 0.00265 -0.00443 -0.00132 21 49040.8 203.9 0.000004704 0.00000 0.00124 -0.00014 0.00013 22 49627.6 201.5 0.000112321 0.00004 -0.00535 -0.00199 0.00235 23 49889.8 200.4 0.000051821 0.00002 0.00324 0.00201 0.00177 24 50301.7 198.8 0.056869574 0.01955 0.02830 0.07057 -0.11734 25 50489.4 198.1 0.086771370 0.02994 -0.15565 0.07550 -0.00409 26 50815.9 196.8 0.008947184 0.00311 -0.00862 -0.05145 -0.01966 27 52217.8 191.5 0.000044791 0.00002 0.00019 0.00280 -0.00285 28 53073.4 188.4 0.000052638 0.00002 -0.00159 -0.00100 0.00395 ------------------------------------------------------------------- CD SPECTRUM ------------------------------------------------------------------- State Energy Wavelength R MX MY MZ (cm-1) (nm) (1e40*sgs) (au) (au) (au) ------------------------------------------------------------------- 1 27327.8 365.9 0.11267 -0.08484 0.01619 -0.01061 2 28134.6 355.4 -0.26920 0.03777 0.05933 0.06560 3 28276.7 353.6 -0.57503 0.03164 0.07253 0.04374 4 32407.2 308.6 -83.08901 0.30609 0.74599 -0.80906 5 32896.1 304.0 -362.18371 0.15198 -0.40474 -0.66071 6 33688.6 296.8 428.90835 0.27189 0.14712 0.25661 7 38372.9 260.6 -0.44430 -0.43246 0.26667 0.15271 8 38436.0 260.2 1.06647 -0.47151 0.18656 -0.16981 9 38594.2 259.1 1.25744 0.14578 0.35608 -0.37959 10 44008.2 227.2 -0.30669 0.03480 0.13375 0.10517 11 44018.2 227.2 0.21841 0.08559 0.10473 0.08391 12 44056.0 227.0 0.02937 -0.14934 0.03489 -0.02185 13 45139.2 221.5 0.45161 0.01301 -0.00352 -0.01729 14 45546.6 219.6 -0.12799 0.00613 0.00064 -0.01081 15 45950.4 217.6 0.13292 0.00227 0.00570 0.00699 16 46951.6 213.0 -0.04252 -0.00098 0.00530 0.00303 17 48450.8 206.4 -0.00060 0.00020 0.00021 -0.00131 18 48759.4 205.1 -0.08726 0.00053 0.01268 -0.00980 19 48853.7 204.7 0.17507 -0.01547 0.01478 0.01336 20 48868.3 204.6 0.02555 0.01761 -0.00572 0.01560 21 49040.8 203.9 -0.00383 0.00090 0.00220 -0.00073 22 49627.6 201.5 -0.20847 -0.00596 0.00026 0.00514 23 49889.8 200.4 -0.04114 0.00242 -0.00808 0.00589 24 50301.7 198.8 -0.24589 0.04913 -0.01808 0.00031 25 50489.4 198.1 3.76063 0.01082 -0.00599 -0.11011 26 50815.9 196.8 0.54657 0.01960 -0.00085 0.00365 27 52217.8 191.5 0.24707 -0.00309 -0.00730 0.00759 28 53073.4 188.4 -0.18267 -0.00247 -0.00478 0.00611 Total run time: 126.499 sec *** ORCA-CIS/TD-DFT FINISHED WITHOUT ERROR *** ----------------------- CIS/TD-DFT TOTAL ENERGY ----------------------- E(SCF) = -90.341723805 Eh DE(CIS) = 0.124514417 Eh (Root 1) ----------------------------- --------- E(tot) = -90.217209389 Eh ------------------------- ---------------- FINAL SINGLE POINT ENERGY -90.217209389 ------------------------- ---------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... orca-bafwub.gbw Electron density file ... orca-bafwub.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -46.44401 -108.64413 8.47368 Nuclear contribution : 13.64848 32.16897 -2.78949 ----------------------------------------- Total Dipole Moment : -32.79553 -76.47516 5.68419 ----------------------------------------- Magnitude (a.u.) : 83.40447 Magnitude (Debye) : 211.99733 Timings for individual modules: Sum of individual times ... 127.343 sec (= 2.122 min) STO integral calculation ... 0.072 sec (= 0.001 min) 0.1 % SCF iterations ... 0.757 sec (= 0.013 min) 0.6 % CIS module ... 126.514 sec (= 2.109 min) 99.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 2 minutes 8 seconds 250 msec