Entering Gaussian System, Link 0=g09 Initial command: /usr/g09/l1.exe "/tmp/gauss.5558/Gau-5612.inp" -scrdir="/tmp/gauss.5558/" Entering Link 1 = /usr/g09/l1.exe PID= 5613. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: AS64L-G09RevD.01 24-Apr-2013 14-Aug-2017 ****************************************** %mem=13500MB %nproc=6 Will use up to 6 processors via shared memory. ------------------------------- #p B3LYP/6-311+G** NMR=SPINSPIN ------------------------------- 1/38=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16,47=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; Leave Link 1 at Mon Aug 14 16:09:08 2017, MaxMem= 1769472000 cpu: 0.2 (Enter /usr/g09/l101.exe) ----- empty ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99463 0.96401 -0.01295 C -0.50785 0.75083 -0.20525 C 1.58364 -0.27039 -0.70607 C -0.60888 -0.793 -0.08955 O 0.49551 -1.20829 -0.86343 C -1.85383 -1.46468 -0.6706 C 2.73871 -0.92819 0.05013 O 1.49111 2.14373 -0.62893 H 1.23362 0.95998 1.05855 H 1.13186 2.89222 -0.12638 O -1.24839 1.54975 0.69651 H -0.76104 1.0077 -1.24154 O -2.26304 -0.7806 -1.84911 H -1.5807 -2.50861 -0.87202 H -2.65513 -1.46055 0.08188 H -2.82828 -1.37732 -2.36047 O 3.76171 0.00701 0.36618 H 2.36578 -1.3167 1.00124 H 3.1237 -1.77803 -0.53518 H 3.97537 0.50377 -0.43971 H 1.90938 0.02467 -1.71331 C -2.52747 1.94357 0.21846 H -2.97981 2.55414 1.00433 H -3.17546 1.08391 0.00563 H -2.44161 2.54162 -0.70035 O -0.37262 -1.30746 1.22175 C -1.17015 -0.87232 2.31996 H -1.01301 -1.61335 3.10917 H -2.24065 -0.84176 2.07934 H -0.87106 0.11624 2.68024 NAtoms= 30 NQM= 30 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 16 12 12 16 1 1 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 12.0000000 12.0000000 15.9949146 1.0078250 1.0078250 NucSpn= 0 0 0 0 0 0 0 0 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 6.0000000 6.0000000 8.0000000 1.0000000 1.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 1 16 1 1 1 16 1 1 1 AtmWgt= 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 1 1 1 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 8.0000000 1.0000000 1.0000000 1.0000000 8.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 12 1 1 1 16 12 1 1 1 AtmWgt= 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 0 1 1 1 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Mon Aug 14 16:09:08 2017, MaxMem= 1769472000 cpu: 0.7 (Enter /usr/g09/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994630 0.964011 -0.012948 2 6 0 -0.507847 0.750827 -0.205252 3 6 0 1.583637 -0.270387 -0.706069 4 6 0 -0.608877 -0.793003 -0.089545 5 8 0 0.495506 -1.208292 -0.863427 6 6 0 -1.853827 -1.464682 -0.670603 7 6 0 2.738711 -0.928191 0.050129 8 8 0 1.491106 2.143735 -0.628928 9 1 0 1.233618 0.959982 1.058553 10 1 0 1.131856 2.892224 -0.126380 11 8 0 -1.248391 1.549750 0.696510 12 1 0 -0.761037 1.007695 -1.241536 13 8 0 -2.263038 -0.780604 -1.849113 14 1 0 -1.580695 -2.508609 -0.872022 15 1 0 -2.655132 -1.460549 0.081877 16 1 0 -2.828277 -1.377318 -2.360468 17 8 0 3.761705 0.007012 0.366183 18 1 0 2.365780 -1.316703 1.001243 19 1 0 3.123695 -1.778031 -0.535178 20 1 0 3.975372 0.503772 -0.439708 21 1 0 1.909375 0.024668 -1.713313 22 6 0 -2.527465 1.943566 0.218460 23 1 0 -2.979807 2.554138 1.004331 24 1 0 -3.175458 1.083913 0.005630 25 1 0 -2.441605 2.541624 -0.700352 26 8 0 -0.372617 -1.307458 1.221752 27 6 0 -1.170151 -0.872317 2.319955 28 1 0 -1.013010 -1.613349 3.109171 29 1 0 -2.240650 -0.841764 2.079344 30 1 0 -0.871057 0.116238 2.680238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529662 0.000000 3 C 1.533325 2.380756 0.000000 4 C 2.379958 1.551453 2.336739 0.000000 5 O 2.385653 2.297403 1.445149 1.411035 0.000000 6 C 3.800627 2.633760 3.639197 1.529275 2.371135 7 C 2.574146 3.663940 1.529293 3.353227 2.438239 8 O 1.420447 2.472955 2.417126 3.650383 3.504610 9 H 1.097837 2.161862 2.179498 2.790318 2.990022 10 H 1.936415 2.698227 3.246884 4.075832 4.214548 11 O 2.424369 1.414163 3.646986 2.552519 3.616818 12 H 2.143293 1.097256 2.723548 2.143070 2.575357 13 O 4.126449 2.851010 4.045217 2.415053 2.960415 14 H 4.407879 3.495641 3.879456 2.121321 2.449798 15 H 4.382721 3.095716 4.472640 2.159204 3.299053 16 H 5.060365 3.815541 4.840177 3.228661 3.649279 17 O 2.952337 4.371370 2.443492 4.466509 3.695533 18 H 2.847857 3.740059 2.149753 3.211334 2.643231 19 H 3.510618 4.437575 2.161937 3.885996 2.709193 20 H 3.046107 4.496138 2.527977 4.776984 3.901303 21 H 2.147176 2.940156 1.098955 3.105930 2.059496 22 C 3.663090 2.383488 4.759990 3.356286 4.499227 23 H 4.399944 3.290229 5.632800 4.245142 5.451807 24 H 4.171853 2.696584 4.998963 3.181071 4.414232 25 H 3.843058 2.681697 4.910195 3.853792 4.766034 26 O 2.924623 2.508219 2.935803 1.428280 2.260850 27 C 3.674345 3.074071 4.135516 2.475280 3.608492 28 H 4.518963 4.102428 4.806473 3.326872 4.268633 29 H 4.255061 3.279990 4.765519 2.714616 4.034947 30 H 3.384192 2.976689 4.200247 2.926970 4.022367 6 7 8 9 10 6 C 0.000000 7 C 4.679603 0.000000 8 O 4.920466 3.384430 0.000000 9 H 4.289673 2.616758 2.077297 0.000000 10 H 5.309719 4.148338 0.970490 2.268916 0.000000 11 O 3.364870 4.738669 3.100717 2.576678 2.853938 12 H 2.762753 4.202891 2.595770 3.044887 2.894489 13 O 1.422780 5.352233 4.912658 4.869370 5.289875 14 H 1.097704 4.690986 5.580265 4.866066 6.089574 15 H 1.099242 5.420143 5.539621 4.683508 5.773325 16 H 1.952647 6.083095 5.835505 5.801006 6.237210 17 O 5.897034 1.421623 3.272835 2.789041 3.934866 18 H 4.541151 1.092994 3.923919 2.543299 4.528705 19 H 4.989214 1.101374 4.249045 3.689049 5.093704 20 H 6.156922 1.954428 2.982761 3.157551 3.726723 21 H 4.179366 2.169209 2.416875 3.002449 3.368348 22 C 3.586137 6.000661 4.111818 3.977303 3.795984 23 H 4.497127 6.763029 4.777555 4.505244 4.277684 24 H 2.949464 6.247234 4.827288 4.534750 4.673368 25 H 4.049303 6.280009 3.953433 4.370652 3.636205 26 O 2.408259 3.346178 4.336959 2.783507 4.660282 27 C 3.124379 4.520446 4.987461 3.275143 5.045350 28 H 3.875018 4.889028 5.861711 3.984270 5.947220 29 H 2.846027 5.377659 5.493081 4.044606 5.493786 30 H 3.833181 4.586800 4.543252 2.787727 4.426609 11 12 13 14 15 11 O 0.000000 12 H 2.070594 0.000000 13 O 3.597257 2.413125 0.000000 14 H 4.363599 3.629432 2.099119 0.000000 15 H 3.379141 3.381013 2.084415 1.778417 0.000000 16 H 4.517619 3.348698 0.968012 2.247610 2.449889 17 O 5.252639 4.903195 6.467256 6.033468 6.588654 18 H 4.622948 4.495539 5.462407 4.528181 5.106416 19 H 5.630836 4.832220 5.633665 4.772682 5.820343 20 H 5.447271 4.830159 6.523328 6.334920 6.934998 21 H 4.254951 2.884444 4.251580 4.393842 5.124773 22 C 1.421145 2.475421 3.430143 4.680533 3.409245 23 H 2.025179 3.515444 4.447067 5.577600 4.132075 24 H 2.099501 2.718577 2.783704 4.027376 2.598238 25 H 2.087773 2.338830 3.519764 5.125962 4.083487 26 O 3.034221 3.402733 3.644376 2.699279 2.555900 27 C 2.916865 4.047967 4.310910 3.610362 2.749578 28 H 3.985164 5.085471 5.180793 4.119910 3.447379 29 H 2.935327 4.078970 3.928997 3.453183 2.131798 30 H 2.476391 4.023321 4.822547 4.473473 3.524296 16 17 18 19 20 16 H 0.000000 17 O 7.264906 0.000000 18 H 6.187326 2.025865 0.000000 19 H 6.238447 2.099020 1.774218 0.000000 20 H 7.315563 0.970507 2.825112 2.437436 0.000000 21 H 4.982943 2.784913 3.062090 2.472306 2.473854 22 C 4.215404 6.582228 5.931775 6.808367 6.692763 23 H 5.176986 7.234851 6.599903 7.641369 7.393495 24 H 3.431707 7.029505 6.120418 6.939923 7.188133 25 H 4.273594 6.785485 6.394768 7.046933 6.737831 26 O 4.343667 4.421815 2.747276 3.941122 4.994598 27 C 4.991069 5.377141 3.799906 5.235381 5.998814 28 H 5.767829 5.739987 3.993442 5.515499 6.477708 29 H 4.510438 6.299493 4.754689 6.040573 6.840689 30 H 5.609825 5.179697 3.917838 5.466736 5.776861 21 22 23 24 25 21 H 0.000000 22 C 5.205715 0.000000 23 H 6.139048 1.093163 0.000000 24 H 5.471041 1.097358 1.788084 0.000000 25 H 5.127591 1.099664 1.787669 1.778165 0.000000 26 O 3.949260 4.027297 4.664401 3.879887 4.773953 27 C 5.153185 3.766667 4.092226 3.633757 4.732213 28 H 5.871949 4.827155 5.066220 4.645791 5.815251 29 H 5.688379 3.362025 3.637878 2.980333 4.383424 30 H 5.200238 3.484705 3.633022 3.660627 4.447191 26 27 28 29 30 26 O 0.000000 27 C 1.425292 0.000000 28 H 2.016438 1.093930 0.000000 29 H 2.107577 1.097632 1.778479 0.000000 30 H 2.098222 1.093847 1.787626 1.776127 0.000000 Stoichiometry C8H16O6 Framework group C1[X(C8H16O6)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994630 0.964011 -0.012948 2 6 0 -0.507847 0.750827 -0.205252 3 6 0 1.583637 -0.270387 -0.706069 4 6 0 -0.608877 -0.793003 -0.089545 5 8 0 0.495506 -1.208292 -0.863427 6 6 0 -1.853827 -1.464682 -0.670603 7 6 0 2.738711 -0.928191 0.050129 8 8 0 1.491106 2.143735 -0.628928 9 1 0 1.233618 0.959982 1.058553 10 1 0 1.131856 2.892224 -0.126380 11 8 0 -1.248391 1.549750 0.696510 12 1 0 -0.761037 1.007695 -1.241536 13 8 0 -2.263038 -0.780604 -1.849113 14 1 0 -1.580695 -2.508609 -0.872022 15 1 0 -2.655132 -1.460549 0.081877 16 1 0 -2.828277 -1.377318 -2.360468 17 8 0 3.761705 0.007012 0.366183 18 1 0 2.365780 -1.316703 1.001243 19 1 0 3.123695 -1.778031 -0.535178 20 1 0 3.975372 0.503772 -0.439708 21 1 0 1.909375 0.024668 -1.713313 22 6 0 -2.527465 1.943566 0.218460 23 1 0 -2.979807 2.554138 1.004331 24 1 0 -3.175458 1.083913 0.005630 25 1 0 -2.441605 2.541624 -0.700352 26 8 0 -0.372617 -1.307458 1.221752 27 6 0 -1.170151 -0.872317 2.319955 28 1 0 -1.013010 -1.613349 3.109171 29 1 0 -2.240650 -0.841764 2.079344 30 1 0 -0.871057 0.116238 2.680238 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9139672 0.5281172 0.4724986 Leave Link 202 at Mon Aug 14 16:09:08 2017, MaxMem= 1769472000 cpu: 0.0 (Enter /usr/g09/l301.exe) Standard basis: 6-311+G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 418 symmetry adapted cartesian basis functions of A symmetry. There are 404 symmetry adapted basis functions of A symmetry. 404 basis functions, 632 primitive gaussians, 418 cartesian basis functions 56 alpha electrons 56 beta electrons nuclear repulsion energy 1080.7033451147 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Leave Link 301 at Mon Aug 14 16:09:08 2017, MaxMem= 1769472000 cpu: 0.3 (Enter /usr/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 404 RedAO= T EigKep= 3.23D-06 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 417 417 417 417 417 MxSgAt= 30 MxSgA2= 30. Leave Link 302 at Mon Aug 14 16:09:09 2017, MaxMem= 1769472000 cpu: 3.8 (Enter /usr/g09/l308.exe) Leave Link 308 at Mon Aug 14 16:09:09 2017, MaxMem= 1769472000 cpu: 0.6 (Enter /usr/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 14 16:09:09 2017, MaxMem= 1769472000 cpu: 0.6 (Enter /usr/g09/l401.exe) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -766.017013604587 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Aug 14 16:09:11 2017, MaxMem= 1769472000 cpu: 15.2 (Enter /usr/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 548350 IEndB= 548350 NGot= 1769472000 MDV= 1769115433 LenX= 1769115433 LenY= 1768940268 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. E= -765.662805132691 DIIS: error= 1.85D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -765.662805132691 IErMin= 1 ErrMin= 1.85D-02 ErrMax= 1.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-01 BMatP= 4.60D-01 IDIUse=3 WtCom= 8.15D-01 WtEn= 1.85D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.245 Goal= None Shift= 0.000 GapD= 0.245 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=2.05D-02 MaxDP=2.75D+00 OVMax= 1.66D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 8.76D-03 CP: 1.17D+00 E= -765.780788396344 Delta-E= -0.117983263653 Rises=F Damp=T DIIS: error= 5.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -765.780788396344 IErMin= 2 ErrMin= 5.92D-03 ErrMax= 5.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-02 BMatP= 4.60D-01 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.92D-02 Coeff-Com: 0.139D+00 0.861D+00 Coeff-En: 0.259D+00 0.741D+00 Coeff: 0.146D+00 0.854D+00 Gap= 0.269 Goal= None Shift= 0.000 RMSDP=6.72D-03 MaxDP=7.41D-01 DE=-1.18D-01 OVMax= 1.07D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 3.70D-03 CP: 1.11D+00 4.03D-01 E= -765.981929929361 Delta-E= -0.201141533017 Rises=F Damp=F DIIS: error= 4.98D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -765.981929929361 IErMin= 3 ErrMin= 4.98D-03 ErrMax= 4.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-02 BMatP= 3.99D-02 IDIUse=3 WtCom= 9.50D-01 WtEn= 4.98D-02 Coeff-Com: -0.116D-01 0.398D+00 0.613D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.110D-01 0.379D+00 0.632D+00 Gap= 0.246 Goal= None Shift= 0.000 RMSDP=1.03D-03 MaxDP=8.73D-02 DE=-2.01D-01 OVMax= 1.76D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 8.62D-04 CP: 1.11D+00 4.60D-01 9.30D-01 E= -765.994034230497 Delta-E= -0.012104301136 Rises=F Damp=F DIIS: error= 1.76D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -765.994034230497 IErMin= 4 ErrMin= 1.76D-03 ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-03 BMatP= 1.99D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: -0.189D-01 0.122D+00 0.336D+00 0.561D+00 Coeff-En: 0.000D+00 0.000D+00 0.111D+00 0.889D+00 Coeff: -0.185D-01 0.120D+00 0.332D+00 0.566D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.28D-03 MaxDP=2.02D-01 DE=-1.21D-02 OVMax= 6.53D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 6.15D-04 CP: 1.07D+00 4.70D-01 8.42D-01 7.45D-01 E= -765.996584655799 Delta-E= -0.002550425302 Rises=F Damp=F DIIS: error= 2.49D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -765.996584655799 IErMin= 5 ErrMin= 2.49D-04 ErrMax= 2.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-05 BMatP= 3.00D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.49D-03 Coeff-Com: -0.632D-02 0.206D-01 0.817D-01 0.207D+00 0.697D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.630D-02 0.205D-01 0.815D-01 0.206D+00 0.698D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.94D-04 MaxDP=4.77D-02 DE=-2.55D-03 OVMax= 1.44D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.41D-05 CP: 1.08D+00 4.64D-01 8.76D-01 7.45D-01 7.79D-01 E= -765.996621533967 Delta-E= -0.000036878168 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -765.996621533967 IErMin= 6 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-05 BMatP= 7.51D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.271D-02 0.473D-02 0.298D-01 0.938D-01 0.435D+00 0.440D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.206D+00 0.794D+00 Coeff: -0.271D-02 0.472D-02 0.298D-01 0.936D-01 0.434D+00 0.440D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.51D-05 MaxDP=2.62D-03 DE=-3.69D-05 OVMax= 6.46D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.66D-05 CP: 1.08D+00 4.65D-01 8.79D-01 7.46D-01 7.84D-01 CP: 7.93D-01 E= -765.996638010691 Delta-E= -0.000016476725 Rises=F Damp=F DIIS: error= 2.41D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -765.996638010691 IErMin= 7 ErrMin= 2.41D-05 ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-07 BMatP= 2.41D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.384D-03 0.224D-04 0.512D-02 0.197D-01 0.107D+00 0.172D+00 Coeff-Com: 0.696D+00 Coeff: -0.384D-03 0.224D-04 0.512D-02 0.197D-01 0.107D+00 0.172D+00 Coeff: 0.696D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.62D-05 MaxDP=2.88D-03 DE=-1.65D-05 OVMax= 8.79D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 6.15D-06 CP: 1.08D+00 4.65D-01 8.77D-01 7.46D-01 7.99D-01 CP: 7.80D-01 7.03D-01 E= -765.996638346481 Delta-E= -0.000000335790 Rises=F Damp=F DIIS: error= 6.87D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -765.996638346481 IErMin= 8 ErrMin= 6.87D-06 ErrMax= 6.87D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-08 BMatP= 4.66D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-05-0.271D-03 0.642D-03 0.358D-02 0.228D-01 0.515D-01 Coeff-Com: 0.329D+00 0.593D+00 Coeff: 0.102D-05-0.271D-03 0.642D-03 0.358D-02 0.228D-01 0.515D-01 Coeff: 0.329D+00 0.593D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=2.92D-04 DE=-3.36D-07 OVMax= 3.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.10D-06 CP: 1.08D+00 4.64D-01 8.77D-01 7.47D-01 7.96D-01 CP: 7.76D-01 7.21D-01 9.09D-01 E= -765.996638378856 Delta-E= -0.000000032375 Rises=F Damp=F DIIS: error= 2.48D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -765.996638378856 IErMin= 9 ErrMin= 2.48D-06 ErrMax= 2.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-09 BMatP= 4.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-04-0.148D-03-0.150D-03 0.678D-05 0.123D-02 0.883D-02 Coeff-Com: 0.108D+00 0.333D+00 0.550D+00 Coeff: 0.379D-04-0.148D-03-0.150D-03 0.678D-05 0.123D-02 0.883D-02 Coeff: 0.108D+00 0.333D+00 0.550D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=2.20D-04 DE=-3.24D-08 OVMax= 1.18D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.20D-07 CP: 1.08D+00 4.64D-01 8.78D-01 7.47D-01 7.96D-01 CP: 7.81D-01 7.45D-01 8.66D-01 5.89D-01 E= -765.996638384185 Delta-E= -0.000000005330 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -765.996638384185 IErMin=10 ErrMin= 5.58D-07 ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-10 BMatP= 7.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-04-0.531D-04-0.115D-03-0.187D-03-0.665D-03 0.110D-02 Coeff-Com: 0.318D-01 0.123D+00 0.269D+00 0.576D+00 Coeff: 0.162D-04-0.531D-04-0.115D-03-0.187D-03-0.665D-03 0.110D-02 Coeff: 0.318D-01 0.123D+00 0.269D+00 0.576D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.80D-07 MaxDP=3.61D-05 DE=-5.33D-09 OVMax= 3.01D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-07 CP: 1.08D+00 4.64D-01 8.78D-01 7.47D-01 7.96D-01 CP: 7.82D-01 7.44D-01 8.81D-01 6.23D-01 7.94D-01 E= -765.996638384455 Delta-E= -0.000000000269 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -765.996638384455 IErMin=11 ErrMin= 1.73D-07 ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.91D-11 BMatP= 4.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.254D-05-0.649D-05-0.429D-04-0.996D-04-0.549D-03-0.643D-03 Coeff-Com: 0.226D-02 0.204D-01 0.679D-01 0.291D+00 0.620D+00 Coeff: 0.254D-05-0.649D-05-0.429D-04-0.996D-04-0.549D-03-0.643D-03 Coeff: 0.226D-02 0.204D-01 0.679D-01 0.291D+00 0.620D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=6.95D-08 MaxDP=5.35D-06 DE=-2.69D-10 OVMax= 9.58D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 4.98D-08 CP: 1.08D+00 4.64D-01 8.78D-01 7.47D-01 7.96D-01 CP: 7.82D-01 7.44D-01 8.84D-01 6.24D-01 8.26D-01 CP: 7.39D-01 E= -765.996638384492 Delta-E= -0.000000000037 Rises=F Damp=F DIIS: error= 3.81D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -765.996638384492 IErMin=12 ErrMin= 3.81D-08 ErrMax= 3.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 4.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.329D-07 0.302D-07-0.121D-04-0.290D-04-0.168D-03-0.262D-03 Coeff-Com: -0.537D-03 0.188D-02 0.121D-01 0.804D-01 0.242D+00 0.664D+00 Coeff: 0.329D-07 0.302D-07-0.121D-04-0.290D-04-0.168D-03-0.262D-03 Coeff: -0.537D-03 0.188D-02 0.121D-01 0.804D-01 0.242D+00 0.664D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.43D-08 MaxDP=2.44D-06 DE=-3.68D-11 OVMax= 1.97D-07 Cycle 13 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.08D+00 4.64D-01 8.78D-01 7.47D-01 7.96D-01 CP: 7.82D-01 7.44D-01 8.84D-01 6.25D-01 8.27D-01 CP: 7.66D-01 7.35D-01 E= -765.996638384497 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.24D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -765.996638384497 IErMin=13 ErrMin= 2.24D-08 ErrMax= 2.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-13 BMatP= 1.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-06 0.695D-06-0.306D-05-0.780D-05-0.477D-04-0.950D-04 Coeff-Com: -0.564D-03-0.884D-03 0.548D-03 0.185D-01 0.799D-01 0.384D+00 Coeff-Com: 0.519D+00 Coeff: -0.254D-06 0.695D-06-0.306D-05-0.780D-05-0.477D-04-0.950D-04 Coeff: -0.564D-03-0.884D-03 0.548D-03 0.185D-01 0.799D-01 0.384D+00 Coeff: 0.519D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=1.00D-08 MaxDP=1.01D-06 DE=-5.68D-12 OVMax= 9.06D-08 Cycle 14 Pass 1 IDiag 1: RMSU= 3.18D-09 CP: 1.08D+00 4.64D-01 8.78D-01 7.47D-01 7.96D-01 CP: 7.82D-01 7.44D-01 8.84D-01 6.23D-01 8.34D-01 CP: 7.68D-01 7.81D-01 8.28D-01 E= -765.996638384484 Delta-E= 0.000000000013 Rises=F Damp=F DIIS: error= 4.30D-09 at cycle 14 NSaved= 14. NSaved=14 IEnMin=13 EnMin= -765.996638384497 IErMin=14 ErrMin= 4.30D-09 ErrMax= 4.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-14 BMatP= 4.30D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-06 0.286D-06-0.314D-06-0.920D-06-0.582D-05-0.149D-04 Coeff-Com: -0.184D-03-0.574D-03-0.896D-03 0.447D-03 0.121D-01 0.108D+00 Coeff-Com: 0.232D+00 0.649D+00 Coeff: -0.105D-06 0.286D-06-0.314D-06-0.920D-06-0.582D-05-0.149D-04 Coeff: -0.184D-03-0.574D-03-0.896D-03 0.447D-03 0.121D-01 0.108D+00 Coeff: 0.232D+00 0.649D+00 Gap= 0.240 Goal= None Shift= 0.000 RMSDP=2.09D-09 MaxDP=1.69D-07 DE= 1.30D-11 OVMax= 2.13D-08 SCF Done: E(RB3LYP) = -765.996638384 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0038 KE= 7.631289447423D+02 PE=-3.958321690255D+03 EE= 1.348492762014D+03 Leave Link 502 at Mon Aug 14 16:12:52 2017, MaxMem= 1769472000 cpu: 1319.4 (Enter /usr/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 404 NBasis= 404 NAE= 56 NBE= 56 NFC= 0 NFV= 0 NROrb= 404 NOA= 56 NOB= 56 NVA= 348 NVB= 348 **** Warning!!: The largest alpha MO coefficient is 0.98608536D+02 Leave Link 801 at Mon Aug 14 16:12:52 2017, MaxMem= 1769472000 cpu: 0.2 (Enter /usr/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to magnetic field using GIAOs. Differentiating once with respect to nuclear magnetic moments. Differentiating once with respect to Fermi-contact and electric field gradient. Electric field/nuclear overlap derivatives assumed to be zero. Requested convergence is 1.0D-10 RMS, and 1.0D-09 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1769471292 using IRadAn= 0. Using stored XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 6100 IOpCl= 0 I1Cent= 7 NGrid= 30 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 93. 93 vectors produced by pass 0 Test12= 2.10D-18 1.08D-11 XBig12= 8.70D+01 1.77D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.10D-18 1.08D-11 XBig12= 1.94D-01 1.14D-01. 93 vectors produced by pass 2 Test12= 2.10D-18 1.08D-11 XBig12= 3.82D-04 3.92D-03. 93 vectors produced by pass 3 Test12= 2.10D-18 1.08D-11 XBig12= 4.47D-07 8.39D-05. 93 vectors produced by pass 4 Test12= 2.10D-18 1.08D-11 XBig12= 2.83D-10 1.69D-06. 93 vectors produced by pass 5 Test12= 2.10D-18 1.08D-11 XBig12= 1.64D-13 3.89D-08. 62 vectors produced by pass 6 Test12= 2.10D-18 1.08D-11 XBig12= 1.04D-16 1.33D-09. 13 vectors produced by pass 7 Test12= 2.10D-18 1.08D-11 XBig12= 5.74D-20 3.22D-11. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 633 with 93 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 99.5815 Anisotropy = 26.7512 XX= 106.7001 YX= 1.8638 ZX= -7.6205 XY= 3.7071 YY= 112.8825 ZY= -14.5113 XZ= -6.3534 YZ= -4.5152 ZZ= 79.1620 Eigenvalues: 75.4720 105.8569 117.4157 2 C Isotropic = 90.7392 Anisotropy = 51.4060 XX= 103.0372 YX= -9.6848 ZX= -22.3855 XY= -18.1906 YY= 90.1411 ZY= 22.2053 XZ= -19.6669 YZ= 2.9974 ZZ= 79.0394 Eigenvalues: 65.9527 81.2551 125.0099 3 C Isotropic = 97.9250 Anisotropy = 53.3162 XX= 109.2492 YX= 27.7922 ZX= 3.8621 XY= 19.1163 YY= 110.5914 ZY= 4.8278 XZ= -5.2688 YZ= 2.8019 ZZ= 73.9344 Eigenvalues: 73.1016 87.2043 133.4692 4 C Isotropic = 72.2507 Anisotropy = 17.9917 XX= 77.3162 YX= -11.7682 ZX= -4.1350 XY= -5.4104 YY= 60.2082 ZY= -1.4970 XZ= -6.1728 YZ= -3.3181 ZZ= 79.2277 Eigenvalues: 55.8652 76.6417 84.2451 5 O Isotropic = 199.4651 Anisotropy = 105.4703 XX= 237.2975 YX= -27.2797 ZX= -31.2714 XY= -37.7998 YY= 198.7450 ZY= 25.2254 XZ= -21.3099 YZ= 37.1817 ZZ= 162.3530 Eigenvalues: 143.8081 184.8086 269.7787 6 C Isotropic = 119.3695 Anisotropy = 56.5603 XX= 112.4229 YX= -5.4299 ZX= 19.1890 XY= -9.0239 YY= 110.8836 ZY= -19.9091 XZ= 21.7750 YZ= -21.6222 ZZ= 134.8021 Eigenvalues: 96.5394 104.4927 157.0764 7 C Isotropic = 112.7292 Anisotropy = 57.0436 XX= 135.2548 YX= 23.3325 ZX= 10.0327 XY= 20.2582 YY= 113.9309 ZY= 0.8627 XZ= 11.4879 YZ= 5.5347 ZZ= 89.0018 Eigenvalues: 86.4815 100.9478 150.7582 8 O Isotropic = 278.9539 Anisotropy = 59.9892 XX= 245.4097 YX= -35.3987 ZX= 9.0641 XY= -9.6610 YY= 312.0334 ZY= -1.3328 XZ= -17.0265 YZ= -2.4064 ZZ= 279.4185 Eigenvalues: 238.0478 279.8671 318.9467 9 H Isotropic = 27.4100 Anisotropy = 3.1247 XX= 27.6486 YX= 2.0221 ZX= 0.1989 XY= 0.5674 YY= 27.4788 ZY= -2.5809 XZ= 0.4427 YZ= -1.0827 ZZ= 27.1026 Eigenvalues: 24.9691 27.7678 29.4931 10 H Isotropic = 30.5402 Anisotropy = 16.8543 XX= 26.1444 YX= -0.7373 ZX= -4.8304 XY= -2.1196 YY= 39.6031 ZY= 5.3279 XZ= -3.2209 YZ= 4.9580 ZZ= 25.8732 Eigenvalues: 21.5122 28.3321 41.7764 11 O Isotropic = 296.0779 Anisotropy = 64.1359 XX= 284.7401 YX= -8.9503 ZX= -0.2508 XY= -5.6347 YY= 272.5808 ZY= 16.2950 XZ= -4.9497 YZ= 28.1237 ZZ= 330.9127 Eigenvalues: 263.3361 286.0623 338.8351 12 H Isotropic = 27.7747 Anisotropy = 1.8468 XX= 28.1065 YX= -0.0823 ZX= -1.2019 XY= 0.5850 YY= 27.9501 ZY= 2.4503 XZ= 0.8872 YZ= 0.2347 ZZ= 27.2674 Eigenvalues: 26.1831 28.1350 29.0059 13 O Isotropic = 301.0847 Anisotropy = 108.7048 XX= 308.2489 YX= 26.6741 ZX= 53.6846 XY= 46.5393 YY= 305.6924 ZY= 36.9253 XZ= 34.5968 YZ= 15.0928 ZZ= 289.3128 Eigenvalues: 253.3791 276.3204 373.5546 14 H Isotropic = 28.2803 Anisotropy = 4.6937 XX= 26.5696 YX= -0.0401 ZX= 1.2665 XY= 0.4722 YY= 31.3610 ZY= 0.2155 XZ= 2.9989 YZ= -1.1498 ZZ= 26.9105 Eigenvalues: 24.5672 28.8644 31.4095 15 H Isotropic = 27.9362 Anisotropy = 4.8704 XX= 28.4807 YX= 1.4254 ZX= 0.3528 XY= 1.9920 YY= 24.6908 ZY= -1.5012 XZ= -1.1094 YZ= -1.2874 ZZ= 30.6372 Eigenvalues: 23.8304 28.7951 31.1832 16 H Isotropic = 31.5288 Anisotropy = 20.6088 XX= 30.1037 YX= 6.9888 ZX= 8.7055 XY= 6.4445 YY= 30.9776 ZY= 4.4700 XZ= 9.3029 YZ= 4.5953 ZZ= 33.5052 Eigenvalues: 21.7817 27.5367 45.2681 17 O Isotropic = 296.6745 Anisotropy = 75.5249 XX= 284.4576 YX= -1.5659 ZX= 0.1720 XY= 7.8431 YY= 290.2682 ZY= -32.6495 XZ= -27.6960 YZ= -46.5766 ZZ= 315.2978 Eigenvalues: 259.8522 283.1469 347.0245 18 H Isotropic = 28.2041 Anisotropy = 5.0887 XX= 31.0096 YX= 1.5328 ZX= -0.8825 XY= 1.0016 YY= 27.4037 ZY= -3.1573 XZ= 0.7629 YZ= -2.1909 ZZ= 26.1992 Eigenvalues: 23.9793 29.0365 31.5966 19 H Isotropic = 27.8136 Anisotropy = 5.5151 XX= 29.3112 YX= -0.2386 ZX= 0.5176 XY= -1.9016 YY= 29.8869 ZY= 2.9415 XZ= -0.3595 YZ= 2.7254 ZZ= 24.2428 Eigenvalues: 23.0279 28.9226 31.4903 20 H Isotropic = 31.9625 Anisotropy = 14.9536 XX= 31.8803 YX= 5.2203 ZX= -2.6163 XY= 5.3220 YY= 30.2863 ZY= -6.9544 XZ= -2.6263 YZ= -6.6483 ZZ= 33.7208 Eigenvalues: 23.9231 30.0327 41.9316 21 H Isotropic = 28.1116 Anisotropy = 4.4717 XX= 29.4419 YX= 1.0052 ZX= -2.0732 XY= 1.3888 YY= 26.3575 ZY= -0.2604 XZ= -1.6210 YZ= 0.1835 ZZ= 28.5353 Eigenvalues: 25.7882 27.4537 31.0927 22 C Isotropic = 121.8699 Anisotropy = 88.0092 XX= 164.4542 YX= -30.2273 ZX= 17.2925 XY= -26.6381 YY= 98.8993 ZY= -10.6791 XZ= 19.4199 YZ= -9.2998 ZZ= 102.2562 Eigenvalues: 87.4179 97.6492 180.5427 23 H Isotropic = 28.2793 Anisotropy = 9.7985 XX= 31.2294 YX= -5.2111 ZX= -2.6844 XY= -3.7630 YY= 27.9343 ZY= 1.8606 XZ= -0.1804 YZ= 1.1132 ZZ= 25.6743 Eigenvalues: 24.5694 25.4569 34.8116 24 H Isotropic = 28.1652 Anisotropy = 7.9339 XX= 33.1652 YX= 0.9690 ZX= 1.5347 XY= -1.8402 YY= 26.9685 ZY= 0.4044 XZ= 1.6327 YZ= 1.2359 ZZ= 24.3617 Eigenvalues: 23.8360 27.2051 33.4544 25 H Isotropic = 28.4838 Anisotropy = 8.9135 XX= 29.1007 YX= -3.4129 ZX= 4.2176 XY= -2.2540 YY= 29.2455 ZY= -3.2901 XZ= 1.4728 YZ= -2.9141 ZZ= 27.1053 Eigenvalues: 24.6797 26.3456 34.4262 26 O Isotropic = 255.2359 Anisotropy = 105.9915 XX= 260.7326 YX= -51.1457 ZX= 19.5257 XY= -45.6003 YY= 239.7608 ZY= -45.6848 XZ= 12.9467 YZ= -36.8826 ZZ= 265.2145 Eigenvalues: 192.5594 247.2515 325.8969 27 C Isotropic = 128.6191 Anisotropy = 74.6190 XX= 123.0382 YX= -9.1230 ZX= -31.5305 XY= -9.2120 YY= 110.2252 ZY= 12.9840 XZ= -34.4578 YZ= 16.3840 ZZ= 152.5939 Eigenvalues: 101.6447 105.8475 178.3651 28 H Isotropic = 28.5877 Anisotropy = 10.0484 XX= 25.3764 YX= 0.4582 ZX= -3.2342 XY= -0.5506 YY= 26.6591 ZY= -2.1957 XZ= -1.5392 YZ= -3.6545 ZZ= 33.7275 Eigenvalues: 24.3308 26.1456 35.2866 29 H Isotropic = 28.6902 Anisotropy = 8.1767 XX= 30.5204 YX= -0.0063 ZX= -2.0727 XY= -0.3809 YY= 25.5916 ZY= -0.3614 XZ= -5.7106 YZ= -0.0001 ZZ= 29.9586 Eigenvalues: 25.5075 26.4218 34.1413 30 H Isotropic = 27.7731 Anisotropy = 7.4131 XX= 23.7772 YX= -1.6941 ZX= -2.6928 XY= 0.6751 YY= 28.0022 ZY= 0.6850 XZ= -0.9952 YZ= 2.9638 ZZ= 31.5398 Eigenvalues: 23.3593 27.2448 32.7151 Max diff in PS couplings: IJMax= 26 5 Diff= 3.69D-10 IJMaxR= 30 17 DiffR= 6.41D-08 There are 210 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 210. 180 vectors produced by pass 0 Test12= 1.95D-18 1.00D-11 XBig12= 5.10D+01 3.86D+00. 180 vectors produced by pass 1 Test12= 1.95D-18 1.00D-11 XBig12= 3.57D-01 2.57D-01. 180 vectors produced by pass 2 Test12= 1.95D-18 1.00D-11 XBig12= 2.58D-03 8.23D-03. 180 vectors produced by pass 3 Test12= 1.95D-18 1.00D-11 XBig12= 7.83D-06 2.92D-04. 180 vectors produced by pass 4 Test12= 1.95D-18 1.00D-11 XBig12= 1.13D-08 1.10D-05. 180 vectors produced by pass 5 Test12= 1.95D-18 1.00D-11 XBig12= 8.40D-12 3.04D-07. 180 vectors produced by pass 6 Test12= 1.95D-18 1.00D-11 XBig12= 5.08D-15 5.23D-09. 101 vectors produced by pass 7 Test12= 1.95D-18 1.00D-11 XBig12= 2.20D-18 1.16D-10. 8 vectors produced by pass 8 Test12= 1.95D-18 1.00D-11 XBig12= 2.39D-19 3.00D-11. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 1369 with 180 vectors. Max diff in FC couplings: IJMax= 26 8 Diff= 1.73D-06 IJMaxR= 17 11 DiffR= 1.03D-03 Max diff in SD couplings: IJMax= 11 5 Diff= 4.41D-09 IJMaxR= 26 20 DiffR= 1.58D-05 There are a total of 247858 grid points. ElSum from density= 224.0001129915 Fermi Contact (FC) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.208468D+02 0.000000D+00 3 0.203908D+02 0.192550D+01 0.000000D+00 4 0.264656D+01 0.219327D+02 -0.560083D+00 0.000000D+00 5 -0.655640D+00 0.116158D+01 -0.236767D+02 -0.206219D+02 0.000000D+00 6 0.614671D+00 0.108122D+01 0.156346D+01 0.270557D+02 0.977565D+01 7 0.285970D+00 0.401367D+00 0.203300D+02 -0.197966D+00 0.518912D+01 8 -0.200827D+02 0.900081D+00 0.103726D+02 0.103596D+01 -0.655121D+00 9 0.181650D+02 -0.354064D+00 -0.262097D+00 -0.399888D-02 0.350781D-01 10 -0.356336D+00 -0.137861D-01 0.131268D+01 -0.277094D-01 -0.524720D-02 11 0.802154D+01 -0.243518D+02 0.259648D+01 0.205596D+01 -0.636989D+00 12 -0.700395D+00 0.179469D+02 0.662511D-01 -0.503710D-01 0.250720D-02 13 0.148094D+00 0.164730D+01 -0.742831D-01 0.872736D+01 -0.450329D+00 14 0.705662D-01 0.338786D+00 -0.891575D-02 -0.826070D+00 0.102086D+01 15 -0.300814D-01 -0.495062D-03 0.143712D+00 -0.935374D-01 0.190169D+01 16 -0.838167D-02 0.229098D-01 0.692930D-02 0.124819D+01 -0.375678D-02 17 0.154998D+00 0.895311D-01 -0.111073D+01 -0.982912D-01 -0.204985D+01 18 0.366703D+00 -0.169166D-01 -0.664306D+00 -0.609558D-02 0.136207D+00 19 0.867266D+00 0.129044D+00 -0.115835D+00 -0.119312D-01 -0.385678D-02 20 -0.107397D-01 0.302580D-02 0.225503D+00 0.854214D-03 -0.644023D-01 21 -0.526806D+00 -0.844054D-02 0.176115D+02 0.610242D+00 0.188850D+01 22 0.167769D+01 -0.837178D+00 0.839085D-01 -0.935699D-01 0.194106D-01 23 0.200555D-01 0.137900D+01 0.116584D-01 -0.567146D-02 0.281654D-01 24 -0.320168D-01 0.209569D+00 -0.344560D-02 0.416228D-01 -0.377711D-03 25 -0.169152D-01 0.276056D+00 -0.543420D-02 0.300261D-01 0.866682D-03 26 0.369989D+00 0.941681D+00 -0.488325D+00 -0.239145D+02 0.120905D+02 27 0.289259D-01 0.665393D-02 -0.251437D-01 -0.100593D+01 0.666619D+00 28 -0.749889D-03 -0.311758D-01 0.116263D-02 0.103894D+01 -0.284018D-01 29 -0.166018D-02 0.144007D-01 0.702928D-03 0.276129D+00 0.960256D-02 30 0.315640D-02 0.381702D-01 0.231286D-02 -0.328546D-01 -0.279931D-01 6 7 8 9 10 6 0.000000D+00 7 0.535571D-01 0.000000D+00 8 -0.275402D-01 0.728933D+00 0.000000D+00 9 -0.179867D-01 0.567471D+00 0.598495D+00 0.000000D+00 10 0.270669D-02 0.194465D-01 0.121055D+02 0.614594D-01 0.000000D+00 11 -0.918338D-01 -0.108859D+00 0.155319D+00 0.663670D+00 0.201316D-01 12 0.751078D-01 -0.292386D-01 0.522867D+00 0.228484D+00 -0.888534D-02 13 -0.202448D+02 -0.287800D-01 0.283098D-01 0.837615D-01 0.579735D-04 14 0.174769D+02 0.605746D-02 0.465724D-01 -0.586661D-03 -0.130216D-02 15 0.168147D+02 0.187737D-01 0.192616D-02 0.875367D-03 -0.127218D-03 16 -0.271336D+00 0.940254D-03 0.267454D-02 0.304305D-02 -0.113329D-04 17 0.110758D+00 -0.214222D+02 -0.458605D-01 0.885560D-01 -0.431506D-02 18 0.151730D-01 0.178764D+02 -0.671019D-02 -0.914366D-02 -0.874068D-03 19 -0.117948D-02 0.172574D+02 0.101233D+00 0.404866D-02 0.765962D-02 20 -0.318436D-02 -0.392381D+00 -0.117514D-01 0.279612D-02 -0.981673D-04 21 -0.208334D-01 -0.988670D-01 0.121555D+01 0.160257D+00 0.162174D-01 22 0.436826D-01 0.220436D-01 0.422399D-01 -0.435795D-01 0.116360D-01 23 -0.111467D-02 0.141679D-02 0.751028D-03 -0.165761D-02 -0.304450D-04 24 0.362294D-01 -0.386120D-03 0.123834D-03 0.157704D-02 -0.437375D-03 25 0.209756D-01 0.280042D-02 0.231826D-02 0.815262D-04 -0.210413D-03 26 0.494028D+01 -0.337369D+00 0.143827D+00 0.665355D-01 -0.592210D-02 27 0.280816D+00 -0.616068D-01 0.261195D-01 0.125752D-01 -0.434608D-03 28 -0.184947D-01 0.182121D-02 -0.259911D-02 -0.437653D-03 0.176844D-04 29 -0.862561D-02 0.177399D-01 -0.590262D-03 -0.218346D-03 0.774844D-04 30 -0.118292D-02 0.326644D-02 -0.270476D-03 -0.107920D-02 0.255721D-04 11 12 13 14 15 11 0.000000D+00 12 0.369951D+00 0.000000D+00 13 -0.769121D-02 0.262657D+00 0.000000D+00 14 0.343755D-02 -0.115010D-01 0.274064D+00 0.000000D+00 15 0.809764D-05 -0.791396D-03 0.841665D+00 -0.294778D+00 0.000000D+00 16 -0.109565D-02 0.520400D-02 0.128362D+02 0.131822D+00 -0.133217D-01 17 0.294584D-03 0.108386D-01 -0.996515D-02 -0.437738D-02 0.282003D-02 18 0.672659D-02 0.152885D-02 -0.115104D-02 -0.164738D-03 -0.253494D-03 19 0.116372D+00 -0.119390D-02 0.235943D-03 -0.182349D-03 -0.324044D-03 20 -0.990018D-03 -0.309627D-03 0.150862D-03 -0.977309D-04 -0.362921D-03 21 0.722574D-01 -0.230878D-02 0.187405D-01 -0.734932D-03 -0.307460D-02 22 -0.231426D+02 0.730762D+00 0.219681D+00 -0.654454D-02 0.156451D-01 23 0.280741D+01 -0.630864D-02 0.124115D+00 -0.577202D-03 -0.365303D-03 24 0.447403D+00 0.759186D-02 0.150160D+00 0.350353D-02 -0.151221D-03 25 0.478616D+00 -0.417062D-03 0.987474D-02 0.564767D-02 0.563798D-03 26 -0.385668D+00 0.256455D+00 -0.646312D+00 0.777234D-01 -0.961337D-02 27 0.280778D+01 -0.233158D-01 0.573950D-02 0.546695D-01 0.124500D+00 28 0.363200D+00 0.155777D-01 0.785242D-02 0.363741D-02 -0.175815D-02 29 0.186266D-01 0.583690D-03 0.443916D-01 -0.203724D-03 -0.167080D-01 30 0.294299D+00 0.121595D-02 0.236806D-01 -0.710821D-03 -0.370445D-02 16 17 18 19 20 16 0.000000D+00 17 0.188244D-03 0.000000D+00 18 0.775944D-04 0.292519D+01 0.000000D+00 19 0.339878D-04 0.616494D+00 -0.319385D+00 0.000000D+00 20 -0.746451D-05 0.116719D+02 0.461309D+00 0.563196D-02 0.000000D+00 21 0.564907D-03 0.118574D+00 0.310271D+00 0.168035D+00 0.245341D-02 22 -0.327586D-02 0.162259D-02 0.173494D-02 0.126183D-01 -0.524880D-04 23 0.192764D-02 0.124796D-02 -0.675258D-04 0.849368D-03 0.514881D-05 24 0.200532D-02 0.312427D-05 -0.172935D-04 -0.224878D-03 0.259306D-05 25 0.488629D-03 0.104777D-02 -0.685406D-04 -0.134961D-03 0.207663D-04 26 0.431481D-01 0.186320D+00 0.114221D+00 0.183742D-01 0.480673D-01 27 -0.598808D-02 -0.575937D-02 0.992828D-03 -0.835990D-03 0.262376D-03 28 0.415785D-03 0.100125D-02 0.000000D+00 0.385267D-04 -0.541609D-05 29 0.349247D-02 0.532289D-02 -0.469606D-03 -0.660315D-04 0.123010D-03 30 0.155119D-02 0.371743D-04 -0.109600D-03 0.210635D-04 -0.585490D-04 21 22 23 24 25 21 0.000000D+00 22 0.886038D-02 0.000000D+00 23 -0.315965D-03 0.170224D+02 0.000000D+00 24 -0.270879D-03 0.168928D+02 -0.312569D+00 0.000000D+00 25 -0.191654D-03 0.168417D+02 -0.333959D+00 -0.272889D+00 0.000000D+00 26 0.317197D+00 0.141211D-01 -0.129296D-02 0.343000D-02 0.483316D-02 27 0.246157D-01 -0.209514D-01 -0.395438D-02 -0.403832D-02 -0.128439D-01 28 -0.629115D-03 -0.621542D-02 -0.245477D-03 -0.979740D-03 -0.190687D-02 29 -0.445451D-03 0.169478D-01 -0.630561D-04 -0.378452D-03 -0.179680D-03 30 0.275919D-03 0.195536D-02 -0.105785D-03 -0.149207D-03 -0.203323D-02 26 27 28 29 30 26 0.000000D+00 27 -0.254829D+02 0.000000D+00 28 0.301768D+01 0.170633D+02 0.000000D+00 29 0.361703D+00 0.161158D+02 -0.361250D+00 0.000000D+00 30 0.742996D+00 0.177652D+02 -0.295665D+00 -0.278231D+00 0.000000D+00 Fermi Contact (FC) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.411416D+02 0.000000D+00 3 0.402417D+02 0.380002D+01 0.000000D+00 4 0.522306D+01 0.432847D+02 -0.110534D+01 0.000000D+00 5 0.697719D+00 -0.123614D+01 0.251963D+02 0.219454D+02 0.000000D+00 6 0.121307D+01 0.213381D+01 0.308552D+01 0.533951D+02 -0.104031D+02 7 0.564368D+00 0.792108D+00 0.401218D+02 -0.390690D+00 -0.552216D+01 8 0.213716D+02 -0.957848D+00 -0.110384D+02 -0.110245D+01 -0.375932D+00 9 0.142539D+03 -0.277830D+01 -0.205665D+01 -0.313788D-01 -0.148425D+00 10 -0.279613D+01 -0.108178D+00 0.103005D+02 -0.217433D+00 0.222023D-01 11 -0.853637D+01 0.259147D+02 -0.276313D+01 -0.218791D+01 -0.365528D+00 12 -0.549593D+01 0.140827D+03 0.519866D+00 -0.395256D+00 -0.106086D-01 13 -0.157598D+00 -0.175302D+01 0.790507D-01 -0.928749D+01 -0.258415D+00 14 0.553726D+00 0.265842D+01 -0.699610D-01 -0.648209D+01 -0.431952D+01 15 -0.236046D+00 -0.388471D-02 0.112770D+01 -0.733979D+00 -0.804655D+01 16 -0.657702D-01 0.179771D+00 0.543736D-01 0.979440D+01 0.158959D-01 17 -0.164946D+00 -0.952773D-01 0.118202D+01 0.104600D+00 -0.117628D+01 18 0.287748D+01 -0.132743D+00 -0.521274D+01 -0.478314D-01 -0.576329D+00 19 0.680535D+01 0.101260D+01 -0.908944D+00 -0.936233D-01 0.163191D-01 20 -0.842735D-01 0.237432D-01 0.176950D+01 0.670294D-02 0.272504D+00 21 -0.413379D+01 -0.662321D-01 0.138196D+03 0.478851D+01 -0.799075D+01 22 0.331096D+01 -0.165219D+01 0.165596D+00 -0.184662D+00 -0.206564D-01 23 0.157373D+00 0.108209D+02 0.914821D-01 -0.445034D-01 -0.119175D+00 24 -0.251233D+00 0.164447D+01 -0.270373D-01 0.326610D+00 0.159820D-02 25 -0.132732D+00 0.216619D+01 -0.426416D-01 0.235612D+00 -0.366717D-02 26 -0.393735D+00 -0.100212D+01 0.519666D+00 0.254494D+02 0.693798D+01 27 0.570860D-01 0.131317D-01 -0.496217D-01 -0.198524D+01 -0.709403D+00 28 -0.588431D-02 -0.244633D+00 0.912306D-02 0.815245D+01 0.120176D+00 29 -0.130273D-01 0.113001D+00 0.551581D-02 0.216675D+01 -0.406310D-01 30 0.247680D-01 0.299518D+00 0.181488D-01 -0.257807D+00 0.118446D+00 6 7 8 9 10 6 0.000000D+00 7 0.105696D+00 0.000000D+00 8 0.293078D-01 -0.775717D+00 0.000000D+00 9 -0.141140D+00 0.445289D+01 -0.253240D+01 0.000000D+00 10 0.212392D-01 0.152595D+00 -0.512216D+02 0.191753D+01 0.000000D+00 11 0.977278D-01 0.115846D+00 0.891277D-01 -0.280817D+01 -0.851821D-01 12 0.589363D+00 -0.229433D+00 -0.221239D+01 0.712868D+01 -0.277222D+00 13 0.215441D+02 0.306272D-01 0.162452D-01 -0.354418D+00 -0.245302D-03 14 0.137139D+03 0.475323D-01 -0.197061D+00 -0.183038D-01 -0.406273D-01 15 0.131944D+03 0.147315D+00 -0.815012D-02 0.273114D-01 -0.396919D-02 16 -0.212915D+01 0.737808D-02 -0.113167D-01 0.949429D-01 -0.353585D-03 17 -0.117867D+00 0.227971D+02 -0.263164D-01 -0.374704D+00 0.182582D-01 18 0.119061D+00 0.140274D+03 0.283926D-01 -0.285282D+00 -0.272709D-01 19 -0.925526D-02 0.135417D+03 -0.428343D+00 0.126318D+00 0.238980D+00 20 -0.249874D-01 -0.307897D+01 0.497235D-01 0.872389D-01 -0.306281D-02 21 -0.163478D+00 -0.775800D+00 -0.514334D+01 0.500002D+01 0.505982D+00 22 0.862086D-01 0.435036D-01 -0.449509D-01 -0.341964D+00 0.913068D-01 23 -0.874668D-02 0.111174D-01 -0.317780D-02 -0.517175D-01 -0.949883D-03 24 0.284289D+00 -0.302984D-02 -0.523974D-03 0.492037D-01 -0.136461D-01 25 0.164593D+00 0.219746D-01 -0.980920D-02 0.254361D-02 -0.656487D-02 26 -0.525735D+01 0.359021D+00 0.825333D-01 -0.281530D+00 0.250580D-01 27 0.554198D+00 -0.121582D+00 -0.277958D-01 0.986763D-01 -0.341033D-02 28 -0.145126D+00 0.142909D-01 0.109975D-01 -0.136547D-01 0.551754D-03 29 -0.676843D-01 0.139203D+00 0.249756D-02 -0.681238D-02 0.241751D-02 30 -0.928228D-02 0.256314D-01 0.114446D-02 -0.336709D-01 0.797847D-03 11 12 13 14 15 11 0.000000D+00 12 -0.156537D+01 0.000000D+00 13 -0.441350D-02 -0.111137D+01 0.000000D+00 14 -0.145452D-01 -0.358832D+00 -0.115964D+01 0.000000D+00 15 -0.342633D-04 -0.246915D-01 -0.356131D+01 -0.919706D+01 0.000000D+00 16 0.463601D-02 0.162364D+00 -0.543135D+02 0.411285D+01 -0.415637D+00 17 0.169043D-03 -0.458610D-01 -0.571837D-02 0.185219D-01 -0.119323D-01 18 -0.284620D-01 0.477002D-01 0.487035D-02 -0.513982D-02 -0.790901D-02 19 -0.492401D+00 -0.372497D-01 -0.998339D-03 -0.568928D-02 -0.101102D-01 20 0.418903D-02 -0.966036D-02 -0.638337D-03 -0.304920D-02 -0.113231D-01 21 -0.305741D+00 -0.720339D-01 -0.792963D-01 -0.229299D-01 -0.959273D-01 22 0.246279D+02 0.573422D+01 -0.233781D+00 -0.513544D-01 0.122766D+00 23 -0.118789D+02 -0.196829D+00 -0.525163D+00 -0.180087D-01 -0.113974D-01 24 -0.189308D+01 0.236866D+00 -0.635370D+00 0.109310D+00 -0.471810D-02 25 -0.202516D+01 -0.130123D-01 -0.417827D-01 0.176207D+00 0.175905D-01 26 -0.221310D+00 -0.108513D+01 -0.370877D+00 -0.328869D+00 0.406768D-01 27 -0.298798D+01 -0.182957D+00 -0.610787D-02 0.428986D+00 0.976937D+00 28 -0.153680D+01 0.486025D+00 -0.332258D-01 0.113487D+00 -0.548541D-01 29 -0.788142D-01 0.182111D-01 -0.187833D+00 -0.635618D-02 -0.521289D+00 30 -0.124526D+01 0.379376D-01 -0.100199D+00 -0.221776D-01 -0.115579D+00 16 17 18 19 20 16 0.000000D+00 17 -0.796510D-03 0.000000D+00 18 0.242094D-02 -0.123773D+02 0.000000D+00 19 0.106042D-02 -0.260855D+01 -0.996478D+01 0.000000D+00 20 -0.232892D-03 -0.493869D+02 0.143928D+02 0.175717D+00 0.000000D+00 21 0.176251D-01 -0.501718D+00 0.968044D+01 0.524267D+01 0.765461D-01 22 -0.257054D-01 -0.172673D-02 0.136139D-01 0.990149D-01 -0.411868D-03 23 0.601424D-01 -0.528048D-02 -0.210680D-02 0.265002D-01 0.160643D-03 24 0.625659D-01 -0.132196D-04 -0.539556D-03 -0.701619D-02 0.809033D-04 25 0.152452D-01 -0.443342D-02 -0.213846D-02 -0.421078D-02 0.647908D-03 26 -0.182571D+00 0.106917D+00 -0.483298D+00 -0.777464D-01 -0.203386D+00 27 -0.469879D-01 0.612901D-02 0.779063D-02 -0.655993D-02 0.205884D-02 28 0.129725D-01 -0.423655D-02 0.220631D-04 0.120203D-02 -0.168982D-03 29 0.108965D+00 -0.225226D-01 -0.146517D-01 -0.206018D-02 0.383790D-02 30 0.483970D-01 -0.157294D-03 -0.341952D-02 0.657179D-03 -0.182673D-02 21 22 23 24 25 21 0.000000D+00 22 0.695266D-01 0.000000D+00 23 -0.985810D-02 0.133573D+03 0.000000D+00 24 -0.845142D-02 0.132556D+03 -0.975213D+01 0.000000D+00 25 -0.597960D-02 0.132155D+03 -0.104195D+02 -0.851413D+01 0.000000D+00 26 -0.134215D+01 -0.150274D-01 0.547088D-02 -0.145133D-01 -0.204504D-01 27 0.193157D+00 -0.413480D-01 -0.310296D-01 -0.316883D-01 -0.100785D+00 28 -0.196284D-01 -0.487718D-01 -0.765887D-02 -0.305678D-01 -0.594943D-01 29 -0.138980D-01 0.132988D+00 -0.196735D-02 -0.118077D-01 -0.560600D-02 30 0.860866D-02 0.153435D-01 -0.330048D-02 -0.465525D-02 -0.634368D-01 26 27 28 29 30 26 0.000000D+00 27 0.271184D+02 0.000000D+00 28 -0.127686D+02 0.133894D+03 0.000000D+00 29 -0.153046D+01 0.126459D+03 -0.112710D+02 0.000000D+00 30 -0.314382D+01 0.139402D+03 -0.922474D+01 -0.868079D+01 0.000000D+00 Spin-dipolar (SD) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.531283D+00 0.000000D+00 3 0.591358D+00 -0.159247D-02 0.000000D+00 4 -0.188318D-02 0.483786D+00 -0.236598D-01 0.000000D+00 5 -0.625252D-01 -0.108358D+00 0.190170D+01 0.112672D+01 0.000000D+00 6 0.150002D-01 -0.110276D-01 0.200076D-01 0.558597D+00 -0.195668D-01 7 -0.154569D-01 0.823147D-03 0.593506D+00 -0.604237D-02 -0.430577D-01 8 0.159203D+01 0.935534D-01 -0.226634D-01 -0.158790D-01 -0.118246D-02 9 0.164382D-01 0.665742D-02 0.970073D-02 -0.723635D-02 -0.124476D-01 10 0.250853D-02 -0.657057D-02 0.588127D-02 0.474318D-02 -0.341180D-02 11 0.281197D-02 0.135259D+01 -0.786130D-03 0.169968D+00 0.729943D-01 12 0.595116D-02 0.157990D-01 -0.687060D-02 0.202237D-02 -0.237994D-01 13 -0.181693D-02 -0.328830D-04 -0.129025D-02 -0.738898D-02 -0.275873D-01 14 -0.100591D-02 0.522304D-02 0.909307D-02 0.958659D-02 -0.191272D-01 15 0.109018D-02 -0.117374D-02 0.144239D-02 0.119486D-01 -0.414333D-02 16 -0.560297D-05 -0.388500D-02 0.356598D-03 0.515638D-02 -0.479376D-02 17 -0.173646D-01 0.273366D-03 -0.101139D+00 -0.110087D-01 0.288290D+00 18 -0.388820D-02 -0.223552D-02 0.996941D-02 -0.310447D-02 -0.929920D-02 19 0.432863D-02 -0.132603D-02 0.578374D-02 0.194057D-02 -0.135778D-01 20 -0.413442D-02 0.229103D-02 -0.383072D-02 -0.593551D-03 -0.908674D-04 21 0.106546D-01 -0.492813D-02 0.125539D-01 -0.102818D-02 -0.512667D-01 22 0.150425D-01 -0.142485D-02 -0.211048D-02 -0.387660D-02 0.119488D-02 23 0.796010D-03 0.682866D-02 0.530595D-03 -0.584210D-03 0.251748D-02 24 0.591861D-02 -0.632561D-02 -0.103414D-02 -0.329422D-02 0.497132D-02 25 0.213652D-03 -0.496101D-02 -0.108951D-02 0.897704D-03 -0.266816D-03 26 -0.185849D-02 0.208039D+00 -0.120831D-01 0.119095D+01 0.440288D+00 27 -0.463325D-02 -0.108770D-01 -0.988038D-03 0.889489D-02 0.112412D+00 28 -0.145090D-02 -0.202065D-02 -0.150390D-02 0.821032D-02 0.771146D-02 29 -0.136338D-02 -0.258010D-02 -0.112796D-02 -0.317663D-02 0.695019D-03 30 -0.296737D-02 -0.505999D-02 -0.164208D-02 -0.223690D-02 -0.224398D-02 6 7 8 9 10 6 0.000000D+00 7 -0.187163D-03 0.000000D+00 8 0.168103D-01 -0.154788D-01 0.000000D+00 9 0.473038D-02 -0.821094D-02 -0.461929D-01 0.000000D+00 10 0.591616D-03 -0.139692D-02 0.138930D+00 0.408206D-02 0.000000D+00 11 -0.142693D-01 -0.381126D-02 -0.545876D-01 -0.164204D-01 -0.265301D-02 12 -0.377350D-02 0.461950D-02 -0.969886D-02 0.152079D-02 0.851372D-03 13 0.169252D+01 0.958156D-03 0.692178D-02 -0.187875D-02 -0.500853D-03 14 0.155576D-01 -0.123942D-02 0.613718D-03 -0.106731D-04 0.127869D-03 15 0.137866D-01 -0.435136D-03 0.364476D-02 0.636183D-04 -0.509098D-05 16 0.383877D-02 0.157763D-03 -0.725774D-03 -0.753274D-04 -0.119619D-03 17 0.923080D-02 0.161940D+01 -0.571748D-02 -0.615923D-02 -0.134155D-02 18 0.106461D-02 0.165684D-01 -0.248147D-03 0.133809D-02 0.162794D-03 19 -0.722409D-04 0.136987D-01 -0.238346D-02 -0.489609D-04 -0.154651D-03 20 0.680661D-03 0.362282D-02 -0.374469D-02 0.939294D-03 -0.200544D-03 21 -0.105244D-02 0.498567D-02 -0.146745D-01 0.387486D-03 -0.917785D-03 22 -0.898855D-02 0.175756D-02 -0.779649D-02 0.748740D-02 -0.122039D-02 23 -0.164631D-02 0.550828D-04 -0.258280D-02 0.164757D-03 -0.150566D-03 24 -0.836570D-02 0.294394D-03 -0.165521D-02 0.276851D-03 -0.110353D-03 25 -0.251006D-02 0.661836D-03 -0.424752D-02 0.134659D-03 0.183888D-04 26 -0.285909D-01 -0.148190D-01 -0.346857D-01 -0.338123D-02 -0.227613D-02 27 -0.103022D-01 0.313436D-03 -0.154179D-02 -0.385236D-02 -0.710796D-03 28 -0.366463D-02 0.677122D-03 0.935348D-03 -0.229793D-03 -0.845440D-04 29 -0.406299D-02 -0.350197D-03 -0.152459D-04 -0.215040D-03 -0.862657D-04 30 -0.232764D-02 -0.684839D-03 -0.113923D-02 -0.341845D-03 -0.981219D-04 11 12 13 14 15 11 0.000000D+00 12 -0.292193D-01 0.000000D+00 13 0.769645D-02 -0.121651D-01 0.000000D+00 14 0.219738D-03 -0.101362D-03 -0.386287D-01 0.000000D+00 15 -0.648022D-02 -0.282188D-04 -0.466117D-01 0.129224D-01 0.000000D+00 16 -0.483608D-02 -0.156627D-02 0.159922D+00 0.613554D-02 -0.685533D-03 17 0.530056D-03 -0.245391D-02 0.840606D-03 0.155301D-02 0.695252D-03 18 -0.215556D-02 -0.450490D-04 -0.674882D-03 -0.432819D-04 -0.129328D-05 19 -0.811163D-03 0.614950D-04 -0.295395D-03 -0.351454D-04 -0.518980D-04 20 -0.663403D-03 -0.823220D-04 -0.304100D-03 0.630480D-04 0.678949D-04 21 0.277521D-02 0.103222D-02 -0.235823D-03 0.661200D-04 0.102458D-03 22 0.147960D+01 -0.740216D-02 -0.119793D-01 -0.912155D-03 0.270363D-04 23 -0.276204D-01 0.113295D-03 0.874320D-03 -0.884360D-04 0.154986D-04 24 -0.284001D-01 0.952145D-03 0.260063D-02 -0.122352D-03 -0.654483D-03 25 -0.279113D-01 0.153342D-02 0.165881D-02 -0.112559D-03 0.468415D-04 26 -0.354864D-01 0.706971D-02 0.868503D-01 -0.674325D-02 -0.261538D-01 27 -0.364598D-01 -0.248989D-02 -0.692709D-02 -0.229941D-02 -0.811971D-02 28 0.256344D-02 -0.719286D-04 0.412541D-03 -0.199850D-03 -0.478239D-03 29 0.809819D-03 -0.226788D-03 -0.221210D-02 -0.227539D-03 -0.250986D-02 30 0.115717D-01 -0.141409D-03 -0.274290D-02 -0.143485D-03 -0.550745D-03 16 17 18 19 20 16 0.000000D+00 17 0.687191D-03 0.000000D+00 18 0.166233D-04 -0.268767D-01 0.000000D+00 19 0.613970D-05 -0.434482D-01 0.131958D-01 0.000000D+00 20 -0.199144D-04 0.150417D+00 0.134639D-02 -0.220516D-04 0.000000D+00 21 0.330714D-04 -0.188521D-01 0.135732D-02 0.406153D-02 0.170113D-02 22 0.239437D-03 0.298499D-03 0.948801D-03 0.356130D-03 0.490176D-03 23 0.363452D-04 -0.185448D-03 -0.576213D-05 0.294688D-04 0.157029D-04 24 0.602134D-03 -0.157961D-03 -0.190056D-04 0.252804D-04 0.292335D-04 25 -0.117421D-04 -0.379277D-03 0.642801D-04 0.459902D-04 0.000000D+00 26 0.677491D-02 0.709486D-02 0.515498D-02 -0.287661D-02 -0.288970D-04 27 -0.451033D-03 -0.622040D-03 -0.685178D-03 0.834365D-03 -0.163592D-03 28 -0.193920D-05 -0.570009D-03 0.585801D-04 -0.132814D-05 -0.187824D-04 29 0.381945D-03 -0.282222D-03 0.311803D-04 -0.779623D-05 0.393206D-05 30 -0.318659D-04 -0.669192D-03 0.785105D-04 -0.452538D-04 0.198192D-04 21 22 23 24 25 21 0.000000D+00 22 -0.530801D-03 0.000000D+00 23 0.173473D-04 0.163091D-01 0.000000D+00 24 -0.103793D-03 0.194141D-01 0.112588D-01 0.000000D+00 25 0.431004D-05 0.155850D-01 0.112201D-01 0.129225D-01 0.000000D+00 26 -0.281551D-02 -0.546810D-02 -0.398573D-02 -0.657705D-02 -0.201771D-02 27 0.627032D-03 -0.753631D-02 -0.199287D-02 -0.201505D-02 -0.184187D-02 28 -0.589514D-04 -0.906199D-03 -0.719183D-04 0.576018D-04 -0.598820D-04 29 -0.174941D-04 -0.429289D-02 -0.822296D-04 -0.219537D-03 -0.125969D-03 30 -0.176756D-04 -0.141270D-02 -0.296686D-04 0.331179D-03 0.344871D-04 26 27 28 29 30 26 0.000000D+00 27 0.142217D+01 0.000000D+00 28 -0.318374D-01 0.153031D-01 0.000000D+00 29 -0.178993D-01 0.153877D-01 0.115527D-01 0.000000D+00 30 -0.366917D-01 0.246158D-01 0.115843D-01 0.128496D-01 0.000000D+00 Spin-dipolar (SD) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.104850D+01 0.000000D+00 3 0.116706D+01 -0.314279D-02 0.000000D+00 4 -0.371651D-02 0.954764D+00 -0.466932D-01 0.000000D+00 5 0.665381D-01 0.115312D+00 -0.202375D+01 -0.119903D+01 0.000000D+00 6 0.296033D-01 -0.217632D-01 0.394855D-01 0.110241D+01 0.208226D-01 7 -0.305045D-01 0.162450D-02 0.117130D+01 -0.119248D-01 0.458212D-01 8 -0.169421D+01 -0.995577D-01 0.241180D-01 0.168981D-01 -0.678539D-03 9 0.128989D+00 0.522401D-01 0.761207D-01 -0.567829D-01 0.526693D-01 10 0.196842D-01 -0.515586D-01 0.461498D-01 0.372193D-01 0.144363D-01 11 -0.299244D-02 -0.143940D+01 0.836584D-03 -0.180877D+00 0.418868D-01 12 0.466982D-01 0.123973D+00 -0.539130D-01 0.158694D-01 0.100702D+00 13 0.193355D-02 0.349934D-04 0.137306D-02 0.786321D-02 -0.158306D-01 14 -0.789329D-02 0.409847D-01 0.713524D-01 0.752250D-01 0.809324D-01 15 0.855451D-02 -0.921025D-02 0.113183D-01 0.937598D-01 0.175316D-01 16 -0.439660D-04 -0.304852D-01 0.279819D-02 0.404617D-01 0.202837D-01 17 0.184790D-01 -0.290910D-03 0.107630D+00 0.117152D-01 0.165431D+00 18 -0.305103D-01 -0.175419D-01 0.782290D-01 -0.243604D-01 0.393475D-01 19 0.339664D-01 -0.104052D-01 0.453845D-01 0.152275D-01 0.574512D-01 20 -0.324424D-01 0.179775D-01 -0.300593D-01 -0.465754D-02 0.384485D-03 21 0.836058D-01 -0.386705D-01 0.985091D-01 -0.806799D-02 0.216923D+00 22 0.296868D-01 -0.281198D-02 -0.416508D-02 -0.765056D-02 -0.127157D-02 23 0.624621D-02 0.535839D-01 0.416353D-02 -0.458424D-02 -0.106521D-01 24 0.464428D-01 -0.496365D-01 -0.811478D-02 -0.258494D-01 -0.210350D-01 25 0.167651D-02 -0.389286D-01 -0.854928D-02 0.704420D-02 0.112897D-02 26 0.197777D-02 -0.221392D+00 0.128586D-01 -0.126739D+01 0.252654D+00 27 -0.914383D-02 -0.214660D-01 -0.194992D-02 0.175543D-01 -0.119627D+00 28 -0.113850D-01 -0.158559D-01 -0.118010D-01 0.644256D-01 -0.326293D-01 29 -0.106983D-01 -0.202458D-01 -0.885096D-02 -0.249267D-01 -0.294082D-02 30 -0.232847D-01 -0.397052D-01 -0.128853D-01 -0.175527D-01 0.949490D-02 6 7 8 9 10 6 0.000000D+00 7 -0.369370D-03 0.000000D+00 8 -0.178892D-01 0.164723D-01 0.000000D+00 9 0.371188D-01 -0.644305D-01 0.195455D+00 0.000000D+00 10 0.464235D-02 -0.109615D-01 -0.587850D+00 0.127360D+00 0.000000D+00 11 0.151851D-01 0.405587D-02 -0.313244D-01 0.694792D-01 0.112256D-01 12 -0.296103D-01 0.362488D-01 0.410385D-01 0.474487D-01 0.265628D-01 13 -0.180115D+01 -0.101965D-02 0.397197D-02 0.794948D-02 0.211924D-02 14 0.122079D+00 -0.972559D-02 -0.259681D-02 -0.333002D-03 0.398950D-02 15 0.108182D+00 -0.341447D-02 -0.154220D-01 0.198489D-02 -0.158838D-03 16 0.301225D-01 0.123795D-02 0.307095D-02 -0.235021D-02 -0.373211D-02 17 -0.982324D-02 -0.172333D+01 -0.328090D-02 0.260614D-01 0.567648D-02 18 0.835389D-02 0.130011D+00 0.104998D-02 0.417484D-01 0.507917D-02 19 -0.566868D-03 0.107492D+00 0.100851D-01 -0.152758D-02 -0.482509D-02 20 0.534108D-02 0.284279D-01 0.158448D-01 0.293059D-01 -0.625697D-02 21 -0.825837D-02 0.391221D-01 0.620917D-01 0.120896D-01 -0.286349D-01 22 -0.177391D-01 0.346859D-02 0.829687D-02 0.587529D-01 -0.957624D-02 23 -0.129184D-01 0.432229D-03 0.109286D-01 0.514042D-02 -0.469764D-02 24 -0.656448D-01 0.231008D-02 0.700367D-02 0.863774D-02 -0.344300D-02 25 -0.196962D-01 0.519336D-02 0.179724D-01 0.420137D-02 0.573729D-03 26 0.304259D-01 0.157701D-01 -0.199039D-01 0.143069D-01 0.963092D-02 27 -0.203316D-01 0.618573D-03 0.164074D-02 -0.302291D-01 -0.557754D-02 28 -0.287560D-01 0.531331D-02 -0.395771D-02 -0.716953D-02 -0.263777D-02 29 -0.318819D-01 -0.274796D-02 0.645095D-04 -0.670925D-02 -0.269149D-02 30 -0.182647D-01 -0.537387D-02 0.482039D-02 -0.106655D-01 -0.306140D-02 11 12 13 14 15 11 0.000000D+00 12 0.123635D+00 0.000000D+00 13 0.441651D-02 0.514740D-01 0.000000D+00 14 -0.929773D-03 -0.316248D-02 0.163449D+00 0.000000D+00 15 0.274196D-01 -0.880424D-03 0.197227D+00 0.403178D+00 0.000000D+00 16 0.204628D-01 -0.488677D-01 -0.676675D+00 0.191428D+00 -0.213886D-01 17 0.304165D-03 0.103832D-01 0.482370D-03 -0.657122D-02 -0.294180D-02 18 0.912076D-02 -0.140553D-02 0.285561D-02 -0.135039D-02 -0.403503D-04 19 0.343225D-02 0.191864D-02 0.124990D-02 -0.109654D-02 -0.161921D-02 20 0.280704D-02 -0.256844D-02 0.128673D-02 0.196710D-02 0.211832D-02 21 -0.117427D-01 0.322051D-01 0.997833D-03 0.206294D-02 0.319667D-02 22 -0.157456D+01 -0.580840D-01 0.127482D-01 -0.715759D-02 0.212151D-03 23 0.116869D+00 0.353481D-02 -0.369949D-02 -0.275920D-02 0.483555D-03 24 0.120169D+00 0.297069D-01 -0.110040D-01 -0.381737D-02 -0.204199D-01 25 0.118100D+00 0.478426D-01 -0.701887D-02 -0.351185D-02 0.146145D-02 26 -0.203634D-01 -0.299139D-01 0.498379D-01 0.285325D-01 0.110664D+00 27 0.387998D-01 -0.195379D-01 0.737167D-02 -0.180433D-01 -0.637146D-01 28 -0.108466D-01 -0.224417D-02 -0.174558D-02 -0.623532D-02 -0.149210D-01 29 -0.342656D-02 -0.707579D-02 0.935998D-02 -0.709922D-02 -0.783074D-01 30 -0.489628D-01 -0.441196D-02 0.116060D-01 -0.447674D-02 -0.171832D-01 16 17 18 19 20 16 0.000000D+00 17 -0.290769D-02 0.000000D+00 18 0.518647D-03 0.113723D+00 0.000000D+00 19 0.191558D-03 0.183841D+00 0.411708D+00 0.000000D+00 20 -0.621330D-03 -0.636454D+00 0.420072D-01 -0.688008D-03 0.000000D+00 21 0.103183D-02 0.797682D-01 0.423485D-01 0.126720D+00 0.530753D-01 22 0.187884D-02 -0.317657D-03 0.744515D-02 0.279451D-02 0.384636D-02 23 0.113397D-02 0.784680D-03 -0.179778D-03 0.919424D-03 0.489929D-03 24 0.187865D-01 0.668375D-03 -0.592975D-03 0.788748D-03 0.912083D-03 25 -0.366354D-03 0.160482D-02 0.200554D-02 0.143489D-02 -0.856830D-05 26 -0.286665D-01 0.407129D-02 -0.218121D-01 0.121717D-01 0.122271D-03 27 -0.353922D-02 0.661963D-03 -0.537652D-02 0.654718D-02 -0.128369D-02 28 -0.605028D-04 0.241187D-02 0.182770D-02 -0.414378D-04 -0.586008D-03 29 0.119167D-01 0.119416D-02 0.972822D-03 -0.243242D-03 0.122680D-03 30 -0.994214D-03 0.283153D-02 0.244953D-02 -0.141192D-02 0.618358D-03 21 22 23 24 25 21 0.000000D+00 22 -0.416515D-02 0.000000D+00 23 0.541235D-03 0.127976D+00 0.000000D+00 24 -0.323835D-02 0.152341D+00 0.351272D+00 0.000000D+00 25 0.134473D-03 0.122294D+00 0.350068D+00 0.403182D+00 0.000000D+00 26 0.119132D-01 0.581904D-02 0.168647D-01 0.278293D-01 0.853748D-02 27 0.492026D-02 -0.148731D-01 -0.156379D-01 -0.158119D-01 -0.144530D-01 28 -0.183928D-02 -0.711085D-02 -0.224385D-02 0.179717D-02 -0.186831D-02 29 -0.545816D-03 -0.336859D-01 -0.256556D-02 -0.684954D-02 -0.393023D-02 30 -0.551479D-03 -0.110853D-01 -0.925659D-03 0.103328D-01 0.107600D-02 26 27 28 29 30 26 0.000000D+00 27 -0.151345D+01 0.000000D+00 28 0.134713D+00 0.120082D+00 0.000000D+00 29 0.757366D-01 0.120746D+00 0.360444D+00 0.000000D+00 30 0.155253D+00 0.193158D+00 0.361431D+00 0.400906D+00 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.723827D+00 0.000000D+00 3 -0.572022D+00 -0.775181D-01 0.000000D+00 4 -0.103349D+00 -0.605869D+00 -0.171232D+00 0.000000D+00 5 -0.229265D+00 -0.344334D+00 0.112751D+01 -0.241397D+01 0.000000D+00 6 0.184029D-01 -0.355119D-01 -0.365694D-02 -0.649609D+00 -0.109792D+00 7 -0.101150D+00 0.618037D-03 -0.414306D+00 -0.952053D-02 -0.278751D+00 8 0.755971D+00 -0.274826D+00 -0.190547D+00 -0.336215D-01 -0.212331D+00 9 -0.624712D-01 -0.525150D-01 -0.422388D-01 -0.374780D-01 0.181860D-01 10 0.276266D-01 -0.368842D-01 0.527587D-01 0.229584D-01 0.428247D-01 11 -0.153750D+00 0.200871D-01 -0.652387D-01 -0.464906D+00 -0.502641D+00 12 -0.519527D-01 -0.808556D-01 -0.369347D-01 -0.592186D-01 -0.315128D-01 13 0.865129D-02 -0.948453D-01 0.426230D-02 -0.180215D+00 -0.824788D-01 14 0.259956D-01 0.266874D-01 0.203057D-01 -0.462745D-01 -0.640172D-02 15 0.233892D-01 -0.137026D-01 0.328647D-01 -0.454784D-01 0.177559D-01 16 0.346920D-01 0.371142D-01 0.300944D-01 0.483201D-01 0.261728D-01 17 -0.680811D-01 0.114221D-01 -0.588862D+00 0.111984D-01 -0.734499D+00 18 -0.303597D-01 -0.479104D-02 -0.301879D-01 -0.257235D-01 -0.467820D-01 19 0.250469D-01 0.256828D-01 -0.327681D-01 0.153334D-01 0.286315D-02 20 -0.263000D-01 0.130105D-01 -0.301035D-01 0.195658D-01 0.450529D-02 21 -0.378537D-01 -0.128203D-01 -0.584017D-01 0.102216D-01 0.901693D-01 22 0.764967D-02 -0.168010D+00 0.229955D-01 -0.138605D-01 0.212404D-01 23 0.211236D-01 0.370744D-01 0.259788D-01 0.166236D-01 0.308380D-01 24 0.201265D-01 -0.342113D-01 0.178739D-01 -0.412431D-01 0.865588D-02 25 0.214758D-02 -0.282310D-01 0.109655D-01 0.232322D-02 0.157907D-01 26 -0.843562D-01 -0.141558D+00 -0.166318D-01 -0.885714D+00 0.456026D+00 27 -0.745952D-02 -0.238780D-01 0.170919D-01 -0.845599D-01 0.341942D-02 28 0.144266D-01 0.245154D-01 0.188805D-01 0.357983D-01 0.222536D-01 29 0.116732D-01 -0.179913D-01 0.251586D-01 -0.331672D-01 0.129778D-01 30 -0.356669D-01 -0.382524D-01 0.127332D-02 -0.164147D-01 0.202021D-01 6 7 8 9 10 6 0.000000D+00 7 0.167336D-01 0.000000D+00 8 0.293513D-01 0.513707D-02 0.000000D+00 9 0.234953D-01 -0.483101D-01 0.951721D-01 0.000000D+00 10 0.254660D-01 0.366023D-01 0.249933D+01 -0.140760D-01 0.000000D+00 11 -0.870519D-02 0.840499D-02 0.908365D-02 0.303941D-02 -0.499402D-01 12 -0.298244D-01 0.220940D-01 -0.279863D-01 0.502778D-01 -0.737148D-02 13 0.130098D+01 0.199711D-01 0.138914D-01 0.301221D-01 0.160705D-01 14 -0.183337D-01 0.852660D-02 0.243971D-01 0.306695D-01 0.330879D-01 15 -0.643526D-02 0.234758D-01 0.238530D-01 0.216054D-01 0.236640D-01 16 0.558705D-01 0.249861D-01 0.267765D-01 0.408439D-01 0.307026D-01 17 0.197253D-01 0.101358D+01 -0.115249D+00 -0.292136D-01 0.190254D-01 18 0.988442D-02 -0.249047D-01 0.192494D-01 -0.627835D-01 0.306536D-01 19 0.134433D-01 -0.457154D-03 0.301133D-01 0.325800D-01 0.464180D-01 20 0.212499D-01 0.656524D-01 -0.398802D-01 -0.715796D-04 0.185226D-01 21 0.170372D-01 -0.266102D-01 -0.104363D-01 0.480705D-01 0.637667D-01 22 -0.141542D-01 0.212209D-01 0.466667D-02 0.243240D-01 -0.933020D-02 23 0.147903D-01 0.198492D-01 0.172653D-01 0.154475D-01 -0.475327D-02 24 -0.484915D-01 0.189501D-01 0.219060D-01 0.255649D-01 0.184162D-01 25 0.406359D-02 0.181746D-01 -0.693943D-02 0.225400D-01 -0.269102D-01 26 -0.377581D+00 -0.930720D-02 0.417235D-01 -0.649153D-01 0.187682D-01 27 0.164784D-02 0.588406D-02 0.174004D-01 -0.302255D-01 0.947229D-02 28 0.184581D-01 0.344969D-02 0.223391D-01 -0.220129D-02 0.192363D-01 29 -0.387792D-01 0.206244D-01 0.218560D-01 0.813784D-02 0.156114D-01 30 0.159295D-01 -0.271655D-02 0.590886D-02 -0.716857D-01 -0.109973D-01 11 12 13 14 15 11 0.000000D+00 12 0.969769D-01 0.000000D+00 13 0.365423D-01 -0.729389D-01 0.000000D+00 14 0.282218D-01 0.251093D-01 0.133534D+00 0.000000D+00 15 -0.167188D-01 0.102348D-01 0.127869D+00 0.380542D-01 0.000000D+00 16 0.435411D-01 0.397499D-01 0.258790D+01 -0.628902D-02 0.293418D-01 17 0.646759D-02 0.223166D-01 0.178590D-01 0.164093D-01 0.224683D-01 18 0.850937D-02 0.293080D-01 0.194532D-01 0.125442D-02 0.158661D-01 19 0.250723D-01 0.259119D-01 0.142877D-01 -0.178012D-03 0.233381D-01 20 0.144744D-01 0.105927D-01 0.135311D-01 0.198184D-01 0.253016D-01 21 0.146610D-01 -0.359942D-01 -0.197606D-02 0.197454D-01 0.358124D-01 22 0.905694D+00 -0.361874D-01 -0.250723D-01 0.250484D-01 -0.260559D-01 23 0.188673D+00 0.359639D-01 0.170583D-01 0.312333D-01 0.156604D-02 24 0.144288D+00 -0.296604D-01 -0.549237D-01 0.160811D-01 -0.744303D-01 25 0.148484D+00 -0.696384D-01 -0.236965D-01 0.291856D-01 0.783556D-02 26 -0.475362D-01 0.676225D-02 -0.149640D+00 -0.318661D-01 -0.356912D-01 27 -0.604019D-01 0.287175D-01 0.353785D-01 0.139469D-01 -0.432749D-01 28 0.168673D-01 0.416745D-01 0.240370D-01 0.126550D-01 0.673505D-03 29 -0.426369D-01 0.173080D-01 -0.281011D-02 0.842103D-03 -0.103323D+00 30 -0.987970D-01 0.281289D-01 0.262405D-01 0.356098D-01 0.588122D-02 16 17 18 19 20 16 0.000000D+00 17 0.234030D-01 0.000000D+00 18 0.256921D-01 0.168826D+00 0.000000D+00 19 0.179447D-01 0.140875D+00 0.429780D-01 0.000000D+00 20 0.200225D-01 0.258842D+01 0.111940D+00 0.285577D-01 0.000000D+00 21 0.200938D-01 0.368597D-01 0.594660D-01 -0.104662D-01 -0.624655D-01 22 0.208192D-01 0.183078D-01 0.187247D-01 0.243434D-01 0.173603D-01 23 0.312463D-01 0.155030D-01 0.161717D-01 0.233457D-01 0.165611D-01 24 0.727132D-02 0.185088D-01 0.157445D-01 0.206558D-01 0.186120D-01 25 0.206103D-01 0.146538D-01 0.198843D-01 0.204921D-01 0.103114D-01 26 0.297102D-01 -0.218052D-01 -0.827081D-01 0.290950D-02 0.199650D-01 27 0.299357D-01 0.904292D-02 -0.116416D-01 0.204401D-01 0.227009D-01 28 0.289628D-01 0.857316D-02 -0.178915D-01 0.130195D-01 0.227945D-01 29 0.159438D-01 0.199747D-01 0.156873D-01 0.251294D-01 0.258564D-01 30 0.346365D-01 -0.326460D-03 -0.199248D-01 0.191546D-01 0.150311D-01 21 22 23 24 25 21 0.000000D+00 22 0.203554D-01 0.000000D+00 23 0.262529D-01 0.299937D-01 0.000000D+00 24 0.190880D-01 0.178216D-01 0.597757D-01 0.000000D+00 25 0.605578D-02 0.234369D-01 0.626839D-01 0.522711D-01 0.000000D+00 26 0.399309D-01 0.198459D-01 0.268180D-01 0.142253D-01 0.299521D-01 27 0.354074D-01 0.325605D-02 -0.331573D-02 -0.200127D-01 0.232190D-01 28 0.335611D-01 0.232721D-01 0.172911D-01 0.148939D-01 0.320225D-01 29 0.335989D-01 -0.247802D-01 -0.158763D-01 -0.543177D-01 0.169468D-01 30 0.280119D-01 -0.415403D-02 -0.147376D-01 -0.626311D-02 0.241290D-01 26 27 28 29 30 26 0.000000D+00 27 0.950392D+00 0.000000D+00 28 0.187166D+00 0.273333D-01 0.000000D+00 29 0.170704D+00 0.256511D-01 0.560658D-01 0.000000D+00 30 0.111336D+00 0.477940D-02 0.591721D-01 0.472782D-01 0.000000D+00 Paramagnetic spin-orbit (PSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 -0.142849D+01 0.000000D+00 3 -0.112890D+01 -0.152984D+00 0.000000D+00 4 -0.203961D+00 -0.119570D+01 -0.337930D+00 0.000000D+00 5 0.243979D+00 0.366433D+00 -0.119988D+01 0.256890D+01 0.000000D+00 6 0.363186D-01 -0.700836D-01 -0.721707D-02 -0.128202D+01 0.116839D+00 7 -0.199622D+00 0.121971D-02 -0.817644D+00 -0.187890D-01 0.296641D+00 8 -0.804490D+00 0.292464D+00 0.202777D+00 0.357793D-01 -0.121843D+00 9 -0.490206D+00 -0.412080D+00 -0.331444D+00 -0.294086D+00 -0.769497D-01 10 0.216783D+00 -0.289427D+00 0.413992D+00 0.180153D+00 -0.181203D+00 11 0.163618D+00 -0.213763D-01 0.694257D-01 0.494744D+00 -0.288434D+00 12 -0.407668D+00 -0.634466D+00 -0.289823D+00 -0.464683D+00 0.133339D+00 13 -0.920654D-02 0.100933D+00 -0.453585D-02 0.191781D+00 -0.473294D-01 14 0.203985D+00 0.209414D+00 0.159337D+00 -0.363111D+00 0.270874D-01 15 0.183533D+00 -0.107523D+00 0.257886D+00 -0.356864D+00 -0.751299D-01 16 0.272225D+00 0.291232D+00 0.236148D+00 0.379163D+00 -0.110744D+00 17 0.724506D-01 -0.121552D-01 0.626656D+00 -0.119171D-01 -0.421482D+00 18 -0.238229D+00 -0.375948D-01 -0.236881D+00 -0.201850D+00 0.197947D+00 19 0.196540D+00 0.201530D+00 -0.257128D+00 0.120320D+00 -0.121148D-01 20 -0.206373D+00 0.102092D+00 -0.236219D+00 0.153531D+00 -0.190631D-01 21 -0.297034D+00 -0.100600D+00 -0.458272D+00 0.802076D-01 -0.381531D+00 22 0.150968D-01 -0.331572D+00 0.453823D-01 -0.273540D-01 -0.226037D-01 23 0.165755D+00 0.290920D+00 0.203853D+00 0.130444D+00 -0.130484D+00 24 0.157931D+00 -0.268453D+00 0.140255D+00 -0.323631D+00 -0.366254D-01 25 0.168519D-01 -0.221526D+00 0.860450D-01 0.182301D-01 -0.668149D-01 26 0.897703D-01 0.150643D+00 0.176992D-01 0.942560D+00 0.261684D+00 27 -0.147215D-01 -0.471239D-01 0.337313D-01 -0.166881D+00 -0.363888D-02 28 0.113204D+00 0.192370D+00 0.148153D+00 0.280906D+00 -0.941609D-01 29 0.915981D-01 -0.141176D+00 0.197417D+00 -0.260259D+00 -0.549126D-01 30 -0.279875D+00 -0.300163D+00 0.999162D-02 -0.128804D+00 -0.854805D-01 6 7 8 9 10 6 0.000000D+00 7 0.330242D-01 0.000000D+00 8 -0.312351D-01 -0.546678D-02 0.000000D+00 9 0.184365D+00 -0.379085D+00 -0.402699D+00 0.000000D+00 10 0.199829D+00 0.287214D+00 -0.105753D+02 -0.439172D+00 0.000000D+00 11 0.926390D-02 -0.894443D-02 0.521253D-02 -0.128606D-01 0.211311D+00 12 -0.234030D+00 0.173369D+00 0.118418D+00 0.156867D+01 -0.229990D+00 13 -0.138448D+01 -0.212529D-01 0.797142D-02 -0.127455D+00 -0.679988D-01 14 -0.143863D+00 0.669074D-01 -0.103231D+00 0.956888D+00 0.103234D+01 15 -0.504969D-01 0.184212D+00 -0.100929D+00 0.674087D+00 0.738316D+00 16 0.438410D+00 0.196063D+00 -0.113299D+00 0.127433D+01 0.957920D+00 17 -0.209913D-01 -0.107864D+01 -0.661341D-01 0.123611D+00 -0.805017D-01 18 0.775620D-01 -0.195425D+00 -0.814496D-01 -0.195884D+01 0.956390D+00 19 0.105488D+00 -0.358724D-02 -0.127418D+00 0.101650D+01 0.144824D+01 20 0.166746D+00 0.515168D+00 0.168744D+00 -0.223328D-02 0.577906D+00 21 0.133689D+00 -0.208808D+00 0.441588D-01 0.149980D+01 0.198952D+01 22 -0.279337D-01 0.418799D-01 -0.496618D-02 0.190868D+00 -0.732132D-01 23 0.116058D+00 0.155755D+00 -0.730542D-01 0.481961D+00 -0.148302D+00 24 -0.380508D+00 0.148700D+00 -0.926901D-01 0.797622D+00 0.574585D+00 25 0.318866D-01 0.142614D+00 0.293626D-01 0.703248D+00 -0.839598D+00 26 0.401815D+00 0.990454D-02 0.239425D-01 0.274674D+00 -0.794133D-01 27 0.325205D-02 0.116123D-01 -0.185172D-01 -0.237177D+00 0.743282D-01 28 0.144839D+00 0.270694D-01 -0.945229D-01 -0.686802D-01 0.600172D+00 29 -0.304296D+00 0.161838D+00 -0.924786D-01 0.253900D+00 0.487074D+00 30 0.124998D+00 -0.213165D-01 -0.250020D-01 -0.223659D+01 -0.343114D+00 11 12 13 14 15 11 0.000000D+00 12 -0.410336D+00 0.000000D+00 13 0.209693D-01 0.308625D+00 0.000000D+00 14 -0.119414D+00 0.783409D+00 -0.565019D+00 0.000000D+00 15 0.707416D-01 0.319326D+00 -0.541049D+00 0.118729D+01 0.000000D+00 16 -0.184234D+00 0.124019D+01 -0.109501D+02 -0.196217D+00 0.915462D+00 17 0.371134D-02 -0.944275D-01 0.102482D-01 -0.694322D-01 -0.950695D-01 18 -0.360055D-01 0.914408D+00 -0.823116D-01 0.391379D-01 0.495022D+00 19 -0.106088D+00 0.808451D+00 -0.604551D-01 -0.555396D-02 0.728148D+00 20 -0.612450D-01 0.330492D+00 -0.572537D-01 0.618333D+00 0.789409D+00 21 -0.620348D-01 -0.112302D+01 0.836126D-02 0.616056D+00 0.111735D+01 22 -0.963822D+00 -0.283959D+00 0.266815D-01 0.196552D+00 -0.204458D+00 23 -0.798327D+00 0.112207D+01 -0.721785D-01 0.974476D+00 0.488603D-01 24 -0.610521D+00 -0.925404D+00 0.232397D+00 0.501731D+00 -0.232222D+01 25 -0.628277D+00 -0.217271D+01 0.100267D+00 0.910591D+00 0.244469D+00 26 -0.272780D-01 -0.286129D-01 -0.858690D-01 0.134834D+00 0.151019D+00 27 0.642785D-01 0.225344D+00 -0.376491D-01 0.109440D+00 -0.339574D+00 28 -0.713701D-01 0.130024D+01 -0.101707D+00 0.394834D+00 0.210133D-01 29 0.180408D+00 0.540009D+00 0.118903D-01 0.262736D-01 -0.322366D+01 30 0.418037D+00 0.877620D+00 -0.111031D+00 0.111102D+01 0.183494D+00 16 17 18 19 20 16 0.000000D+00 17 -0.990245D-01 0.000000D+00 18 0.801593D+00 -0.714348D+00 0.000000D+00 19 0.559873D+00 -0.596081D+00 0.134091D+01 0.000000D+00 20 0.624702D+00 -0.109523D+02 0.349253D+01 0.890998D+00 0.000000D+00 21 0.626926D+00 -0.155963D+00 0.185534D+01 -0.326544D+00 -0.194892D+01 22 0.163366D+00 -0.194828D-01 0.146931D+00 0.191020D+00 0.136224D+00 23 0.974884D+00 -0.655973D-01 0.504556D+00 0.728385D+00 0.516704D+00 24 0.226865D+00 -0.783156D-01 0.491227D+00 0.644459D+00 0.580693D+00 25 0.643040D+00 -0.620044D-01 0.620389D+00 0.639353D+00 0.321717D+00 26 -0.125712D+00 -0.125126D-01 0.349960D+00 -0.123109D-01 -0.844772D-01 27 0.234902D+00 -0.962331D-02 -0.913502D-01 0.160392D+00 0.178132D+00 28 0.903637D+00 -0.362754D-01 -0.558213D+00 0.406209D+00 0.711188D+00 29 0.497445D+00 -0.845184D-01 0.489442D+00 0.784036D+00 0.806720D+00 30 0.108066D+01 0.138134D-02 -0.621654D+00 0.597622D+00 0.468970D+00 21 22 23 24 25 21 0.000000D+00 22 0.159727D+00 0.000000D+00 23 0.819091D+00 0.235358D+00 0.000000D+00 24 0.595543D+00 0.139845D+00 0.186500D+01 0.000000D+00 25 0.188940D+00 0.183907D+00 0.195573D+01 0.163086D+01 0.000000D+00 26 -0.168959D+00 -0.211197D-01 -0.113474D+00 -0.601910D-01 -0.126736D+00 27 0.277838D+00 0.642590D-02 -0.260182D-01 -0.157037D+00 0.182198D+00 28 0.104710D+01 0.182614D+00 0.539480D+00 0.464688D+00 0.999102D+00 29 0.104828D+01 -0.194448D+00 -0.495341D+00 -0.169471D+01 0.528738D+00 30 0.873971D+00 -0.325963D-01 -0.459812D+00 -0.195409D+00 0.752823D+00 26 27 28 29 30 26 0.000000D+00 27 -0.101139D+01 0.000000D+00 28 -0.791952D+00 0.214482D+00 0.000000D+00 29 -0.722295D+00 0.201281D+00 0.174925D+01 0.000000D+00 30 -0.471094D+00 0.375035D-01 0.184617D+01 0.147508D+01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.210805D+00 0.000000D+00 3 0.200980D+00 0.755190D-01 0.000000D+00 4 0.889508D-01 0.236651D+00 0.545858D-01 0.000000D+00 5 0.499285D-01 0.672301D-01 0.185435D+00 0.215137D+00 0.000000D+00 6 -0.148853D-01 0.489201D-01 -0.224378D-01 0.205647D+00 0.529279D-01 7 0.472425D-01 -0.442268D-02 0.170142D+00 0.807586D-02 0.460448D-01 8 0.151054D+00 0.347637D-01 0.437329D-01 -0.146042D-01 -0.197188D-01 9 0.209020D+00 0.468514D-01 0.397656D-01 0.388957D-01 -0.100513D-01 10 -0.187616D-01 0.255669D-01 -0.640059D-01 -0.271381D-01 -0.518753D-01 11 0.562603D-01 0.186410D+00 -0.142763D-01 0.536551D-01 -0.264349D-01 12 0.481533D-01 0.224397D+00 0.371016D-01 0.716983D-01 0.397294D-01 13 -0.532092D-02 0.561109D-01 -0.735899D-02 0.567058D-01 0.248587D-01 14 -0.310269D-01 -0.292738D-01 -0.256050D-01 0.498384D-01 0.596122D-01 15 -0.263896D-01 0.157164D-01 -0.405620D-01 0.502118D-01 -0.387968D-01 16 -0.414002D-01 -0.449118D-01 -0.371185D-01 -0.547856D-01 -0.292969D-01 17 0.332061D-01 -0.145218D-01 0.264498D-01 -0.181712D-01 -0.258318D-01 18 0.369971D-01 0.340962D-02 0.310921D-01 0.283025D-01 0.371882D-01 19 -0.331982D-01 -0.290509D-01 0.227580D-01 -0.190419D-01 0.325509D-01 20 0.278161D-01 -0.148709D-01 0.476553D-01 -0.254640D-01 -0.231061D-01 21 0.377813D-01 0.148238D-01 0.193346D+00 -0.240923D-01 0.265475D-01 22 -0.204887D-01 0.179999D-01 -0.257059D-01 0.171757D-01 -0.264783D-01 23 -0.257792D-01 -0.511949D-01 -0.310835D-01 -0.192042D-01 -0.371967D-01 24 -0.237994D-01 0.309465D-01 -0.223170D-01 0.488597D-01 -0.159627D-01 25 -0.351896D-02 0.278312D-01 -0.145730D-01 -0.267421D-02 -0.194027D-01 26 0.462455D-01 0.483256D-01 0.296952D-01 0.213061D+00 0.514779D-01 27 0.110305D-01 0.271334D-01 -0.192269D-01 0.205042D-01 -0.380541D-01 28 -0.161961D-01 -0.310773D-01 -0.238611D-01 -0.424647D-01 -0.341208D-01 29 -0.143226D-01 0.190718D-01 -0.310477D-01 0.419249D-01 -0.334457D-01 30 0.409452D-01 0.408990D-01 -0.399441D-02 0.136049D-01 -0.293614D-01 6 7 8 9 10 6 0.000000D+00 7 -0.177954D-01 0.000000D+00 8 -0.264332D-01 -0.272672D-02 0.000000D+00 9 -0.286419D-01 0.521250D-01 -0.717861D-02 0.000000D+00 10 -0.308995D-01 -0.445595D-01 0.105206D+00 0.146161D-01 0.000000D+00 11 0.109313D-01 -0.157879D-01 0.101015D-01 0.540317D-01 0.548814D-01 12 0.338411D-01 -0.268012D-01 0.367033D-01 -0.614156D-01 0.482218D-02 13 0.125161D+00 -0.193844D-01 -0.862029D-02 -0.306594D-01 -0.175329D-01 14 0.157116D+00 -0.756730D-02 -0.336229D-01 -0.362098D-01 -0.395346D-01 15 0.161350D+00 -0.265580D-01 -0.322968D-01 -0.256106D-01 -0.285039D-01 16 -0.487100D-01 -0.287447D-01 -0.326570D-01 -0.482395D-01 -0.367170D-01 17 -0.256247D-01 0.111461D+00 0.150726D-01 0.435898D-01 -0.269310D-01 18 -0.120368D-01 0.151924D+00 -0.253104D-01 0.756439D-01 -0.370104D-01 19 -0.160614D-01 0.141257D+00 -0.320057D-01 -0.389714D-01 -0.550702D-01 20 -0.257328D-01 -0.494508D-01 0.493325D-01 -0.284603D-02 -0.229834D-01 21 -0.231445D-01 0.158886D-01 0.538216D-01 -0.579910D-01 -0.727123D-01 22 0.159471D-01 -0.255256D-01 -0.141861D-01 -0.300437D-01 0.832952D-02 23 -0.185413D-01 -0.238592D-01 -0.209727D-01 -0.187402D-01 0.487383D-02 24 0.570131D-01 -0.224879D-01 -0.274158D-01 -0.304975D-01 -0.222955D-01 25 -0.667983D-02 -0.218885D-01 0.893654D-02 -0.272467D-01 0.307596D-01 26 0.445036D-01 0.363636D-01 -0.246157D-01 0.620412D-01 -0.243309D-01 27 0.153574D-01 -0.740186D-02 -0.229880D-01 0.357489D-01 -0.125393D-01 28 -0.170188D-01 -0.409802D-02 -0.297381D-01 0.201540D-02 -0.233817D-01 29 0.529029D-01 -0.241615D-01 -0.285823D-01 -0.102609D-01 -0.191566D-01 30 -0.190939D-01 0.208094D-02 -0.662372D-02 0.849428D-01 0.120194D-01 11 12 13 14 15 11 0.000000D+00 12 0.115545D-01 0.000000D+00 13 0.542359D-02 0.904053D-01 0.000000D+00 14 -0.377886D-01 -0.304909D-01 -0.264879D-01 0.000000D+00 15 0.198313D-01 -0.133182D-01 -0.185673D-01 -0.398927D-01 0.000000D+00 16 -0.454099D-01 -0.454284D-01 0.947526D-01 0.589277D-02 -0.384370D-01 17 -0.129544D-01 -0.261560D-01 -0.215938D-01 -0.224185D-01 -0.276183D-01 18 -0.477324D-02 -0.346304D-01 -0.227586D-01 -0.161134D-02 -0.186465D-01 19 -0.315573D-01 -0.300552D-01 -0.167077D-01 0.145813D-03 -0.275748D-01 20 -0.179851D-01 -0.126698D-01 -0.158610D-01 -0.236675D-01 -0.301571D-01 21 -0.310805D-01 0.428213D-01 0.208614D-02 -0.232941D-01 -0.426774D-01 22 0.125800D+00 0.431579D-01 0.257037D-01 -0.312004D-01 0.278909D-01 23 -0.984138D-03 -0.439573D-01 -0.198117D-01 -0.373265D-01 -0.243044D-02 24 -0.110454D-01 0.338906D-01 0.599111D-01 -0.194872D-01 0.882126D-01 25 -0.149004D-01 0.829541D-01 0.233312D-01 -0.349150D-01 -0.993760D-02 26 0.247693D-01 -0.410283D-01 -0.273477D-01 0.250263D-01 0.372454D-01 27 0.468089D-01 -0.355813D-01 -0.199967D-01 -0.170981D-01 0.486033D-01 28 -0.217842D-01 -0.499261D-01 -0.332775D-01 -0.156263D-01 -0.180720D-02 29 0.425283D-01 -0.216802D-01 0.747325D-03 -0.122687D-02 0.123741D+00 30 0.841660D-01 -0.345368D-01 -0.251095D-01 -0.423923D-01 -0.768508D-02 16 17 18 19 20 16 0.000000D+00 17 -0.285032D-01 0.000000D+00 18 -0.305373D-01 -0.920658D-02 0.000000D+00 19 -0.215629D-01 -0.335706D-01 -0.461287D-01 0.000000D+00 20 -0.240051D-01 0.966852D-01 -0.127997D+00 -0.368328D-01 0.000000D+00 21 -0.245578D-01 0.398253D-03 -0.721513D-01 0.134890D-01 0.747621D-01 22 -0.271657D-01 -0.219745D-01 -0.224737D-01 -0.289486D-01 -0.209348D-01 23 -0.375944D-01 -0.187750D-01 -0.193094D-01 -0.277073D-01 -0.199124D-01 24 -0.102590D-01 -0.223823D-01 -0.187491D-01 -0.244530D-01 -0.222680D-01 25 -0.249443D-01 -0.176297D-01 -0.235798D-01 -0.242708D-01 -0.124733D-01 26 -0.474427D-01 -0.182197D-02 0.820460D-01 0.629815D-03 -0.250641D-01 27 -0.358018D-01 -0.122172D-01 0.138299D-01 -0.248599D-01 -0.278252D-01 28 -0.349118D-01 -0.106347D-01 0.205544D-01 -0.157662D-01 -0.274876D-01 29 -0.195533D-01 -0.245017D-01 -0.183944D-01 -0.298483D-01 -0.310054D-01 30 -0.413823D-01 0.237103D-04 0.230146D-01 -0.230569D-01 -0.184630D-01 21 22 23 24 25 21 0.000000D+00 22 -0.242641D-01 0.000000D+00 23 -0.313699D-01 0.103782D+00 0.000000D+00 24 -0.229704D-01 0.117223D+00 -0.680675D-01 0.000000D+00 25 -0.768857D-02 0.110705D+00 -0.719027D-01 -0.580053D-01 0.000000D+00 26 -0.414349D-01 -0.159131D-01 -0.226418D-01 0.236630D-02 -0.322373D-01 27 -0.429130D-01 0.358297D-02 0.195870D-02 0.209960D-01 -0.277013D-01 28 -0.400968D-01 -0.281669D-01 -0.209934D-01 -0.182198D-01 -0.381334D-01 29 -0.400792D-01 0.284611D-01 0.180388D-01 0.639177D-01 -0.204016D-01 30 -0.337622D-01 0.413681D-02 0.162785D-01 0.604828D-02 -0.285103D-01 26 27 28 29 30 26 0.000000D+00 27 0.136526D+00 0.000000D+00 28 0.657067D-02 0.107774D+00 0.000000D+00 29 -0.725472D-02 0.122639D+00 -0.634705D-01 0.000000D+00 30 -0.272772D-02 0.121018D+00 -0.670696D-01 -0.516309D-01 0.000000D+00 Diamagnetic spin-orbit (DSO) contribution to J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.416030D+00 0.000000D+00 3 0.396639D+00 0.149039D+00 0.000000D+00 4 0.175547D+00 0.467037D+00 0.107726D+00 0.000000D+00 5 -0.531329D-01 -0.715450D-01 -0.197336D+00 -0.228945D+00 0.000000D+00 6 -0.293765D-01 0.965450D-01 -0.442816D-01 0.405849D+00 -0.563249D-01 7 0.932343D-01 -0.872826D-02 0.335780D+00 0.159379D-01 -0.490000D-01 8 -0.160749D+00 -0.369949D-01 -0.465397D-01 0.155415D-01 -0.113154D-01 9 0.164016D+01 0.367638D+00 0.312036D+00 0.305210D+00 0.425298D-01 10 -0.147220D+00 0.200621D+00 -0.502248D+00 -0.212950D+00 0.219498D+00 11 -0.598712D-01 -0.198374D+00 0.151925D-01 -0.570987D-01 -0.151693D-01 12 0.377854D+00 0.176082D+01 0.291132D+00 0.562610D+00 -0.168106D+00 13 0.566242D-02 -0.597122D-01 0.783130D-02 -0.603452D-01 0.142648D-01 14 -0.243465D+00 -0.229709D+00 -0.200920D+00 0.391077D+00 -0.252236D+00 15 -0.207077D+00 0.123325D+00 -0.318286D+00 0.394007D+00 0.164160D+00 16 -0.324863D+00 -0.352418D+00 -0.291265D+00 -0.429897D+00 0.123963D+00 17 -0.353373D-01 0.154538D-01 -0.281473D-01 0.193375D-01 -0.148232D-01 18 0.290312D+00 0.267549D-01 0.243976D+00 0.222087D+00 -0.157353D+00 19 -0.260503D+00 -0.227960D+00 0.178580D+00 -0.149420D+00 -0.137732D+00 20 0.218270D+00 -0.116690D+00 0.373947D+00 -0.199814D+00 0.977682D-01 21 0.296466D+00 0.116321D+00 0.151717D+01 -0.189050D+00 -0.112330D+00 22 -0.404350D-01 0.355233D-01 -0.507312D-01 0.338967D-01 0.281777D-01 23 -0.202287D+00 -0.401722D+00 -0.243909D+00 -0.150694D+00 0.157389D+00 24 -0.186752D+00 0.242834D+00 -0.175120D+00 0.383397D+00 0.675425D-01 25 -0.276130D-01 0.218389D+00 -0.114353D+00 -0.209842D-01 0.820981D-01 26 -0.492136D-01 -0.514271D-01 -0.316011D-01 -0.226735D+00 0.295399D-01 27 0.217691D-01 0.535484D-01 -0.379447D-01 0.404655D-01 0.404964D-01 28 -0.127089D+00 -0.243860D+00 -0.187236D+00 -0.333217D+00 0.144374D+00 29 -0.112388D+00 0.149654D+00 -0.243629D+00 0.328981D+00 0.141518D+00 30 0.321293D+00 0.320931D+00 -0.313437D-01 0.106756D+00 0.124236D+00 6 7 8 9 10 6 0.000000D+00 7 -0.351197D-01 0.000000D+00 8 0.281297D-01 0.290172D-02 0.000000D+00 9 -0.224750D+00 0.409020D+00 0.303747D-01 0.000000D+00 10 -0.242465D+00 -0.349654D+00 -0.445154D+00 0.456021D+00 0.000000D+00 11 -0.116328D-01 0.168012D-01 0.579658D-02 -0.228623D+00 -0.232218D+00 12 0.265548D+00 -0.210306D+00 -0.155302D+00 -0.191616D+01 0.150452D+00 13 -0.133194D+00 0.206285D-01 -0.494664D-02 0.129728D+00 0.741865D-01 14 0.123288D+01 -0.593798D-01 0.142268D+00 -0.112974D+01 -0.123348D+01 15 0.126610D+01 -0.208398D+00 0.136657D+00 -0.799050D+00 -0.889322D+00 16 -0.382223D+00 -0.225557D+00 0.138181D+00 -0.150507D+01 -0.114557D+01 17 0.272693D-01 -0.118614D+00 0.864920D-02 -0.184440D+00 0.113952D+00 18 -0.944519D-01 0.119213D+01 0.107095D+00 0.236009D+01 -0.115472D+01 19 -0.126032D+00 0.110843D+01 0.135425D+00 -0.121590D+01 -0.171819D+01 20 -0.201923D+00 -0.388036D+00 -0.208739D+00 -0.887960D-01 -0.717081D+00 21 -0.181612D+00 0.124676D+00 -0.227734D+00 -0.180932D+01 -0.226862D+01 22 0.314720D-01 -0.503754D-01 0.150966D-01 -0.235750D+00 0.653610D-01 23 -0.145491D+00 -0.187221D+00 0.887414D-01 -0.584693D+00 0.152063D+00 24 0.447376D+00 -0.176461D+00 0.116004D+00 -0.951520D+00 -0.695618D+00 25 -0.524160D-01 -0.171757D+00 -0.378130D-01 -0.850096D+00 0.959699D+00 26 -0.473599D-01 -0.386975D-01 -0.141254D-01 -0.262513D+00 0.102951D+00 27 0.303082D-01 -0.146078D-01 0.244633D-01 0.280518D+00 -0.983948D-01 28 -0.133544D+00 -0.321568D-01 0.125830D+00 0.628803D-01 -0.729509D+00 29 0.415124D+00 -0.189593D+00 0.120940D+00 -0.320141D+00 -0.597684D+00 30 -0.149828D+00 0.163289D-01 0.280268D-01 0.265021D+01 0.375006D+00 11 12 13 14 15 11 0.000000D+00 12 -0.488901D-01 0.000000D+00 13 0.311226D-02 -0.382530D+00 0.000000D+00 14 0.159894D+00 -0.951316D+00 0.112077D+00 0.000000D+00 15 -0.839118D-01 -0.415528D+00 0.785634D-01 -0.124465D+01 0.000000D+00 16 0.192142D+00 -0.141736D+01 -0.400924D+00 0.183854D+00 -0.119923D+01 17 -0.743372D-02 0.110673D+00 -0.123913D-01 0.948589D-01 0.116860D+00 18 0.201969D-01 -0.108047D+01 0.962980D-01 -0.502736D-01 -0.581770D+00 19 0.133528D+00 -0.937721D+00 0.706948D-01 0.454934D-02 -0.860333D+00 20 0.761000D-01 -0.395297D+00 0.671124D-01 -0.738423D+00 -0.940899D+00 21 0.131510D+00 0.133602D+01 -0.882702D-02 -0.726776D+00 -0.133153D+01 22 -0.133874D+00 0.338656D+00 -0.273534D-01 -0.244827D+00 0.218857D+00 23 0.416416D-02 -0.137147D+01 0.838287D-01 -0.116459D+01 -0.758297D-01 24 0.467359D-01 0.105739D+01 -0.253500D+00 -0.607999D+00 0.275223D+01 25 0.630477D-01 0.258816D+01 -0.987207D-01 -0.108935D+01 -0.310053D+00 26 0.142135D-01 0.173602D+00 -0.156931D-01 -0.105893D+00 -0.157596D+00 27 -0.498131D-01 -0.279203D+00 0.212801D-01 -0.134167D+00 0.381386D+00 28 0.921751D-01 -0.155769D+01 0.140806D+00 -0.487540D+00 -0.563846D-01 29 -0.179949D+00 -0.676420D+00 -0.316214D-02 -0.382783D-01 0.386071D+01 30 -0.356129D+00 -0.107755D+01 0.106245D+00 -0.132264D+01 -0.239774D+00 16 17 18 19 20 16 0.000000D+00 17 0.120605D+00 0.000000D+00 18 -0.952762D+00 0.389556D-01 0.000000D+00 19 -0.672762D+00 0.142047D+00 -0.143921D+01 0.000000D+00 20 -0.748958D+00 -0.409101D+00 -0.399351D+01 -0.114918D+01 0.000000D+00 21 -0.766203D+00 -0.168512D-02 -0.225112D+01 0.420857D+00 0.233258D+01 22 -0.213166D+00 0.233848D-01 -0.176349D+00 -0.227157D+00 -0.164273D+00 23 -0.117294D+01 0.794421D-01 -0.602454D+00 -0.864468D+00 -0.621266D+00 24 -0.320080D+00 0.947055D-01 -0.584971D+00 -0.762932D+00 -0.694759D+00 25 -0.778260D+00 0.745962D-01 -0.735690D+00 -0.757249D+00 -0.389168D+00 26 0.200743D+00 -0.104551D-02 -0.347159D+00 -0.266492D-02 0.106053D+00 27 -0.280934D+00 0.130013D-01 0.108522D+00 -0.195073D+00 -0.218342D+00 28 -0.108925D+01 0.449985D-01 0.641297D+00 -0.491905D+00 -0.857613D+00 29 -0.610064D+00 0.103673D+00 -0.573904D+00 -0.931265D+00 -0.967366D+00 30 -0.129113D+01 -0.100325D-03 0.718055D+00 -0.719374D+00 -0.576046D+00 21 22 23 24 25 21 0.000000D+00 22 -0.190398D+00 0.000000D+00 23 -0.978739D+00 0.814364D+00 0.000000D+00 24 -0.716677D+00 0.919838D+00 -0.212370D+01 0.000000D+00 25 -0.239883D+00 0.868695D+00 -0.224336D+01 -0.180976D+01 0.000000D+00 26 0.175322D+00 0.169344D-01 0.958035D-01 -0.100125D-01 0.136405D+00 27 -0.336734D+00 0.707107D-02 0.153697D-01 0.164754D+00 -0.217369D+00 28 -0.125102D+01 -0.221023D+00 -0.654995D+00 -0.568456D+00 -0.118976D+01 29 -0.125047D+01 0.223332D+00 0.562808D+00 0.199423D+01 -0.636530D+00 30 -0.105338D+01 0.324611D-01 0.507887D+00 0.188706D+00 -0.889520D+00 26 27 28 29 30 26 0.000000D+00 27 -0.145289D+00 0.000000D+00 28 -0.278023D-01 0.845695D+00 0.000000D+00 29 0.306967D-01 0.962339D+00 -0.198028D+01 0.000000D+00 30 0.115417D-01 0.949613D+00 -0.209257D+01 -0.161088D+01 0.000000D+00 Total nuclear spin-spin coupling K (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.208650D+02 0.000000D+00 3 0.206111D+02 0.192191D+01 0.000000D+00 4 0.263028D+01 0.220472D+02 -0.700389D+00 0.000000D+00 5 -0.897501D+00 0.776123D+00 -0.204620D+02 -0.216940D+02 0.000000D+00 6 0.633189D+00 0.108360D+01 0.155737D+01 0.271703D+02 0.969922D+01 7 0.216605D+00 0.398386D+00 0.206794D+02 -0.205453D+00 0.491336D+01 8 -0.175836D+02 0.753572D+00 0.102032D+02 0.971855D+00 -0.888353D+00 9 0.183280D+02 -0.353070D+00 -0.254869D+00 -0.981759D-02 0.307651D-01 10 -0.344962D+00 -0.316741D-01 0.130731D+01 -0.271459D-01 -0.177096D-01 11 0.792686D+01 -0.227927D+02 0.251618D+01 0.181468D+01 -0.109307D+01 12 -0.698244D+00 0.181062D+02 0.595474D-01 -0.358689D-01 -0.130756D-01 13 0.149607D+00 0.160853D+01 -0.786701D-01 0.859646D+01 -0.535536D+00 14 0.645289D-01 0.341423D+00 -0.512198D-02 -0.812920D+00 0.105494D+01 15 -0.319916D-01 0.345052D-03 0.137457D+00 -0.768554D-01 0.187650D+01 16 -0.150954D-01 0.112272D-01 0.261779D-03 0.124688D+01 -0.116747D-01 17 0.102758D+00 0.867048D-01 -0.177428D+01 -0.116273D+00 -0.252190D+01 18 0.369452D+00 -0.205335D-01 -0.653432D+00 -0.662097D-02 0.117314D+00 19 0.863444D+00 0.124350D+00 -0.120061D+00 -0.136991D-01 0.179795D-01 20 -0.133580D-01 0.345640D-02 0.239225D+00 -0.563753D-02 -0.830939D-01 21 -0.516223D+00 -0.113652D-01 0.177590D+02 0.595343D+00 0.195395D+01 22 0.167989D+01 -0.988613D+00 0.790877D-01 -0.941313D-01 0.153677D-01 23 0.161959D-01 0.137171D+01 0.708425D-02 -0.883631D-02 0.243241D-01 24 -0.297710D-01 0.199979D+00 -0.892287D-02 0.459452D-01 -0.271319D-02 25 -0.180729D-01 0.270696D+00 -0.101312D-01 0.305728D-01 -0.301208D-02 26 0.330020D+00 0.105649D+01 -0.487344D+00 -0.233962D+02 0.130383D+02 27 0.278637D-01 -0.967685D-03 -0.282667D-01 -0.106110D+01 0.744397D+00 28 -0.397025D-02 -0.397583D-01 -0.532191D-02 0.104048D+01 -0.325575D-01 29 -0.567297D-02 0.129010D-01 -0.631413D-02 0.281710D+00 -0.101703D-01 30 0.546729D-02 0.357569D-01 -0.205031D-02 -0.379013D-01 -0.393964D-01 6 7 8 9 10 6 0.000000D+00 7 0.523082D-01 0.000000D+00 8 -0.781183D-02 0.715865D+00 0.000000D+00 9 -0.184030D-01 0.563075D+00 0.640296D+00 0.000000D+00 10 -0.213519D-02 0.100923D-01 0.148489D+02 0.660815D-01 0.000000D+00 11 -0.103877D+00 -0.120053D+00 0.119916D+00 0.704320D+00 0.224197D-01 12 0.753509D-01 -0.293263D-01 0.521885D+00 0.218867D+00 -0.105833D-01 13 -0.171261D+02 -0.272352D-01 0.405027D-01 0.813455D-01 -0.190525D-02 14 0.176312D+02 0.577734D-02 0.379603D-01 -0.613757D-02 -0.762102D-02 15 0.169834D+02 0.152563D-01 -0.287285D-02 -0.306624D-02 -0.497225D-02 16 -0.260337D+00 -0.266058D-02 -0.393180D-02 -0.442781D-02 -0.614532D-02 17 0.114090D+00 -0.186778D+02 -0.151754D+00 0.967729D-01 -0.135622D-01 18 0.140852D-01 0.180200D+02 -0.130193D-01 0.505483D-02 -0.706812D-02 19 -0.386986D-02 0.174119D+02 0.969569D-01 -0.239164D-02 -0.114727D-02 20 -0.698658D-02 -0.372556D+00 -0.604381D-02 0.817806D-03 -0.475947D-02 21 -0.279931D-01 -0.104603D+00 0.124426D+01 0.150724D+00 0.635400D-02 22 0.364869D-01 0.194964D-01 0.249240D-01 -0.418117D-01 0.941496D-02 23 -0.651189D-02 -0.253808D-02 -0.553922D-02 -0.478553D-02 -0.604557D-04 24 0.363854D-01 -0.362951D-02 -0.704123D-02 -0.307874D-02 -0.442699D-02 25 0.158493D-01 -0.251644D-03 0.678603D-04 -0.449050D-02 0.365737D-02 26 0.457861D+01 -0.325131D+00 0.126249D+00 0.602802D-01 -0.137610D-01 27 0.287519D+00 -0.628111D-01 0.189901D-01 0.142462D-01 -0.421242D-02 28 -0.207201D-01 0.185000D-02 -0.906278D-02 -0.853339D-03 -0.421227D-02 29 0.143516D-02 0.138525D-01 -0.733184D-02 -0.255650D-02 -0.355399D-02 30 -0.667489D-02 0.194599D-02 -0.212456D-02 0.118360D-01 0.949618D-03 11 12 13 14 15 11 0.000000D+00 12 0.449263D+00 0.000000D+00 13 0.419712D-01 0.267958D+00 0.000000D+00 14 -0.590954D-02 -0.169840D-01 0.342482D+00 0.000000D+00 15 -0.335953D-02 -0.390301D-02 0.904355D+00 -0.283694D+00 0.000000D+00 16 -0.780053D-02 -0.204079D-02 0.156788D+02 0.137562D+00 -0.231024D-01 17 -0.566220D-02 0.454525D-02 -0.128593D-01 -0.883361D-02 -0.163469D-02 18 0.830716D-02 -0.383863D-02 -0.513140D-02 -0.564933D-03 -0.303516D-02 19 0.109076D+00 -0.527569D-02 -0.247947D-02 -0.249694D-03 -0.461266D-02 20 -0.516419D-02 -0.246905D-02 -0.248320D-02 -0.388373D-02 -0.515047D-02 21 0.586132D-01 0.555061D-02 0.186148D-01 -0.421753D-02 -0.983708D-02 22 -0.206315D+02 0.730331D+00 0.208333D+00 -0.136088D-01 0.175072D-01 23 0.296748D+01 -0.141888D-01 0.122236D+00 -0.675890D-02 -0.121421D-02 24 0.552245D+00 0.127742D-01 0.157748D+00 -0.248526D-04 0.129766D-01 25 0.584289D+00 0.144321D-01 0.111682D-01 -0.194202D-03 -0.149141D-02 26 -0.443921D+00 0.229259D+00 -0.736450D+00 0.641404D-01 -0.342130D-01 27 0.275773D+01 -0.326695D-01 0.141942D-01 0.492188D-01 0.121708D+00 28 0.360846D+00 0.725415D-02 -0.975576D-03 0.466219D-03 -0.337008D-02 29 0.193278D-01 -0.401527D-02 0.401167D-01 -0.816030D-03 0.120040D-02 30 0.291240D+00 -0.533334D-02 0.220687D-01 -0.763680D-02 -0.605906D-02 16 17 18 19 20 16 0.000000D+00 17 -0.422476D-02 0.000000D+00 18 -0.475094D-02 0.305793D+01 0.000000D+00 19 -0.357810D-02 0.680350D+00 -0.309340D+00 0.000000D+00 20 -0.400996D-02 0.145074D+02 0.446598D+00 -0.266521D-02 0.000000D+00 21 -0.386604D-02 0.136980D+00 0.298943D+00 0.175119D+00 0.164512D-01 22 -0.938294D-02 -0.174559D-02 -0.106529D-02 0.836921D-02 -0.313683D-02 23 -0.438405D-02 -0.220949D-02 -0.321105D-02 -0.348281D-02 -0.333048D-02 24 -0.380218D-03 -0.402834D-02 -0.304092D-02 -0.399683D-02 -0.362416D-02 25 -0.385711D-02 -0.230740D-02 -0.369982D-02 -0.386769D-02 -0.214140D-02 26 0.321904D-01 0.169788D+00 0.118713D+00 0.190370D-01 0.429392D-01 27 -0.123053D-01 -0.955569D-02 0.249597D-02 -0.442142D-02 -0.502553D-02 28 -0.553516D-02 -0.163034D-02 0.272224D-02 -0.270948D-02 -0.471732D-02 29 0.264839D-03 0.513661D-03 -0.314556D-02 -0.479271D-02 -0.502199D-02 30 -0.522653D-02 -0.934768D-03 0.305867D-02 -0.392650D-02 -0.347065D-02 21 22 23 24 25 21 0.000000D+00 22 0.442088D-02 0.000000D+00 23 -0.541555D-02 0.171725D+02 0.000000D+00 24 -0.425715D-02 0.170473D+02 -0.309602D+00 0.000000D+00 25 -0.182013D-02 0.169915D+02 -0.331957D+00 -0.265701D+00 0.000000D+00 26 0.312878D+00 0.125859D-01 -0.110243D-02 0.134445D-01 0.530270D-03 27 0.177371D-01 -0.216487D-01 -0.730429D-02 -0.506999D-02 -0.191680D-01 28 -0.722375D-02 -0.120164D-01 -0.401978D-02 -0.424804D-02 -0.807766D-02 29 -0.694331D-02 0.163358D-01 0.201714D-02 0.900205D-02 -0.376052D-02 30 -0.549201D-02 0.525439D-03 0.140542D-02 -0.328562D-04 -0.638006D-02 26 27 28 29 30 26 0.000000D+00 27 -0.229738D+02 0.000000D+00 28 0.317958D+01 0.172137D+02 0.000000D+00 29 0.507253D+00 0.162795D+02 -0.357102D+00 0.000000D+00 30 0.814912D+00 0.179156D+02 -0.291978D+00 -0.269734D+00 0.000000D+00 Total nuclear spin-spin coupling J (Hz): 1 2 3 4 5 1 0.000000D+00 2 0.411777D+02 0.000000D+00 3 0.406765D+02 0.379293D+01 0.000000D+00 4 0.519092D+01 0.435108D+02 -0.138223D+01 0.000000D+00 5 0.955103D+00 -0.825935D+00 0.217753D+02 0.230864D+02 0.000000D+00 6 0.124961D+01 0.213851D+01 0.307351D+01 0.536213D+02 -0.103217D+02 7 0.427476D+00 0.786224D+00 0.408113D+02 -0.405466D+00 -0.522870D+01 8 0.187122D+02 -0.801937D+00 -0.108580D+02 -0.103423D+01 -0.509770D+00 9 0.143818D+03 -0.277051D+01 -0.199993D+01 -0.770377D-01 -0.130176D+00 10 -0.270688D+01 -0.248543D+00 0.102584D+02 -0.213012D+00 0.749340D-01 11 -0.843561D+01 0.242555D+02 -0.267767D+01 -0.193114D+01 -0.627244D+00 12 -0.547905D+01 0.142078D+03 0.467263D+00 -0.281460D+00 0.553262D-01 13 -0.159209D+00 -0.171177D+01 0.837192D-01 -0.914819D+01 -0.307310D+00 14 0.506352D+00 0.267911D+01 -0.401917D-01 -0.637890D+01 -0.446373D+01 15 -0.251035D+00 0.270759D-02 0.107861D+01 -0.603077D+00 -0.793999D+01 16 -0.118452D+00 0.880990D-01 0.205415D-02 0.978412D+01 0.493987D-01 17 -0.109353D+00 -0.922695D-01 0.188816D+01 0.123735D+00 -0.144716D+01 18 0.289905D+01 -0.161125D+00 -0.512742D+01 -0.519541D-01 -0.496388D+00 19 0.677536D+01 0.975762D+00 -0.942107D+00 -0.107496D+00 -0.760764D-01 20 -0.104819D+00 0.271220D-01 0.187717D+01 -0.442371D-01 0.351593D+00 21 -0.405076D+01 -0.891813D-01 0.139353D+03 0.467160D+01 -0.826769D+01 22 0.331531D+01 -0.195105D+01 0.156082D+00 -0.185770D+00 -0.163540D-01 23 0.127088D+00 0.107637D+02 0.555894D-01 -0.693377D-01 -0.102922D+00 24 -0.233610D+00 0.156921D+01 -0.700169D-01 0.360527D+00 0.114803D-01 25 -0.141817D+00 0.212412D+01 -0.794988D-01 0.239902D+00 0.127450D-01 26 -0.351200D+00 -0.112429D+01 0.518622D+00 0.248978D+02 0.748186D+01 27 0.549896D-01 -0.190975D-02 -0.557850D-01 -0.209410D+01 -0.792173D+00 28 -0.311542D-01 -0.311980D+00 -0.417605D-01 0.816457D+01 0.137760D+00 29 -0.445153D-01 0.101233D+00 -0.495464D-01 0.221055D+01 0.430332D-01 30 0.429013D-01 0.280581D+00 -0.160886D-01 -0.297407D+00 0.166697D+00 6 7 8 9 10 6 0.000000D+00 7 0.103231D+00 0.000000D+00 8 0.831320D-02 -0.761810D+00 0.000000D+00 9 -0.144406D+00 0.441840D+01 -0.270927D+01 0.000000D+00 10 -0.167547D-01 0.791935D-01 -0.628299D+02 0.206174D+01 0.000000D+00 11 0.110544D+00 0.127758D+00 0.688124D-01 -0.298017D+01 -0.948640D-01 12 0.591271D+00 -0.230121D+00 -0.220824D+01 0.682863D+01 -0.330198D+00 13 0.182253D+02 0.289831D-01 0.232419D-01 -0.344195D+00 0.806162D-02 14 0.138351D+03 0.453343D-01 -0.160621D+00 -0.191492D+00 -0.237776D+00 15 0.133267D+03 0.119715D+00 0.121558D-01 -0.956667D-01 -0.155134D+00 16 -0.204284D+01 -0.208773D-01 0.166365D-01 -0.138147D+00 -0.191734D+00 17 -0.121412D+00 0.198765D+02 -0.870822D-01 -0.409473D+00 0.573854D-01 18 0.110525D+00 0.141401D+03 0.550881D-01 0.157710D+00 -0.220525D+00 19 -0.303664D-01 0.136629D+03 -0.410251D+00 -0.746191D-01 -0.357949D-01 20 -0.548230D-01 -0.292341D+01 0.255730D-01 0.255155D-01 -0.148495D+00 21 -0.219659D+00 -0.820810D+00 -0.526482D+01 0.470259D+01 0.198245D+00 22 0.720078D-01 0.384767D-01 -0.265236D-01 -0.328093D+00 0.738783D-01 23 -0.510982D-01 -0.199161D-01 0.234379D-01 -0.149308D+00 -0.188621D-02 24 0.285512D+00 -0.284804D-01 0.297934D-01 -0.960566D-01 -0.138122D+00 25 0.124368D+00 -0.197462D-02 -0.287135D-03 -0.140103D+00 0.114110D+00 26 -0.487247D+01 0.345998D+00 0.724464D-01 -0.255062D+00 0.582263D-01 27 0.567426D+00 -0.123959D+00 -0.202089D-01 0.111789D+00 -0.330545D-01 28 -0.162588D+00 0.145168D-01 0.383471D-01 -0.266241D-01 -0.131422D+00 29 0.112616D-01 0.108699D+00 0.310230D-01 -0.797625D-01 -0.110884D+00 30 -0.523772D-01 0.152700D-01 0.898959D-02 0.369282D+00 0.296280D-01 11 12 13 14 15 11 0.000000D+00 12 -0.190096D+01 0.000000D+00 13 0.240846D-01 -0.113380D+01 0.000000D+00 14 0.250049D-01 -0.529901D+00 -0.144913D+01 0.000000D+00 15 0.142151D-01 -0.121774D+00 -0.382657D+01 -0.885125D+01 0.000000D+00 16 0.330062D-01 -0.636726D-01 -0.663412D+02 0.429192D+01 -0.720795D+00 17 -0.324917D-02 -0.192322D-01 -0.737913D-02 0.373774D-01 0.691684D-02 18 -0.351499D-01 -0.119765D+00 0.217124D-01 -0.176259D-01 -0.946967D-01 19 -0.461529D+00 -0.164601D+00 0.104913D-01 -0.779043D-02 -0.143915D+00 20 0.218511D-01 -0.770343D-01 0.105071D-01 -0.121172D+00 -0.160694D+00 21 -0.248008D+00 0.173179D+00 -0.787642D-01 -0.131587D+00 -0.306917D+00 22 0.219556D+02 0.573083D+01 -0.221704D+00 -0.106787D+00 0.137377D+00 23 -0.125562D+02 -0.442689D+00 -0.517212D+00 -0.210877D+00 -0.378833D-01 24 -0.233670D+01 0.398555D+00 -0.667477D+00 -0.775400D-03 0.404871D+00 25 -0.247228D+01 0.450281D+00 -0.472558D-01 -0.605909D-02 -0.465318D-01 26 -0.254738D+00 -0.970056D+00 -0.422602D+00 -0.271396D+00 0.144765D+00 27 -0.293472D+01 -0.256355D+00 -0.151052D-01 0.386215D+00 0.955034D+00 28 -0.152684D+01 0.226329D+00 0.412793D-02 0.145460D-01 -0.105146D+00 29 -0.817812D-01 -0.125276D+00 -0.169745D+00 -0.254601D-01 0.374526D-01 30 -0.123231D+01 -0.166400D+00 -0.933789D-01 -0.238268D+00 -0.189042D+00 16 17 18 19 20 16 0.000000D+00 17 0.178761D-01 0.000000D+00 18 -0.148229D+00 -0.129389D+02 0.000000D+00 19 -0.111637D+00 -0.287875D+01 -0.965138D+01 0.000000D+00 20 -0.125111D+00 -0.613847D+02 0.139338D+02 -0.831544D-01 0.000000D+00 21 -0.120620D+00 -0.579599D+00 0.932701D+01 0.546371D+01 0.513277D+00 22 -0.736270D-01 0.185762D-02 -0.835919D-02 0.656724D-01 -0.246144D-01 23 -0.136782D+00 0.934894D-02 -0.100185D+00 -0.108663D+00 -0.103911D+00 24 -0.118628D-01 0.170450D-01 -0.948767D-01 -0.124701D+00 -0.113074D+00 25 -0.120342D+00 0.976325D-02 -0.115434D+00 -0.120672D+00 -0.668117D-01 26 -0.136206D+00 0.974304D-01 -0.502309D+00 -0.805506D-01 -0.181688D+00 27 -0.965584D-01 0.101690D-01 0.195857D-01 -0.346944D-01 -0.394349D-01 28 -0.172697D+00 0.689842D-02 0.849339D-01 -0.845356D-01 -0.147180D+00 29 0.826298D-02 -0.217344D-02 -0.981415D-01 -0.149532D+00 -0.156686D+00 30 -0.163067D+00 0.395526D-02 0.954305D-01 -0.122507D+00 -0.108284D+00 21 22 23 24 25 21 0.000000D+00 22 0.346902D-01 0.000000D+00 23 -0.168965D+00 0.134751D+03 0.000000D+00 24 -0.132823D+00 0.133768D+03 -0.965956D+01 0.000000D+00 25 -0.567880D-01 0.133330D+03 -0.103571D+02 -0.828986D+01 0.000000D+00 26 -0.132387D+01 -0.133936D-01 0.466468D-02 -0.568875D-01 -0.224372D-02 27 0.139181D+00 -0.427242D-01 -0.573160D-01 -0.397837D-01 -0.150409D+00 28 -0.225381D+00 -0.942917D-01 -0.125417D+00 -0.132539D+00 -0.252023D+00 29 -0.216631D+00 0.128186D+00 0.629347D-01 0.280863D+00 -0.117328D+00 30 -0.171350D+00 0.412307D-02 0.438491D-01 -0.102511D-02 -0.199058D+00 26 27 28 29 30 26 0.000000D+00 27 0.244483D+02 0.000000D+00 28 -0.134537D+02 0.135074D+03 0.000000D+00 29 -0.214633D+01 0.127744D+03 -0.111416D+02 0.000000D+00 30 -0.344812D+01 0.140582D+03 -0.910971D+01 -0.841569D+01 0.000000D+00 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Leave Link 1002 at Mon Aug 14 18:19:57 2017, MaxMem= 1769472000 cpu: 45720.7 (Enter /usr/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14383 -19.14239 -19.13806 -19.13541 -19.13438 Alpha occ. eigenvalues -- -19.12361 -10.28725 -10.23221 -10.23060 -10.22989 Alpha occ. eigenvalues -- -10.22806 -10.22309 -10.21629 -10.21254 -1.08972 Alpha occ. eigenvalues -- -1.05341 -1.04141 -1.03635 -1.02375 -1.01617 Alpha occ. eigenvalues -- -0.78743 -0.78403 -0.72145 -0.69695 -0.68914 Alpha occ. eigenvalues -- -0.64497 -0.60677 -0.57563 -0.55424 -0.54067 Alpha occ. eigenvalues -- -0.52043 -0.51038 -0.49309 -0.48756 -0.48185 Alpha occ. eigenvalues -- -0.47992 -0.45039 -0.44521 -0.44349 -0.43141 Alpha occ. eigenvalues -- -0.42995 -0.41780 -0.39690 -0.39015 -0.37508 Alpha occ. eigenvalues -- -0.36271 -0.35266 -0.34474 -0.33185 -0.32673 Alpha occ. eigenvalues -- -0.30231 -0.29694 -0.29386 -0.28995 -0.27001 Alpha occ. eigenvalues -- -0.25182 Alpha virt. eigenvalues -- -0.01158 -0.00095 0.00805 0.01361 0.01703 Alpha virt. eigenvalues -- 0.03219 0.03574 0.03699 0.04654 0.04921 Alpha virt. eigenvalues -- 0.05214 0.06059 0.06959 0.07309 0.08085 Alpha virt. eigenvalues -- 0.08362 0.09227 0.10080 0.10390 0.10751 Alpha virt. eigenvalues -- 0.11382 0.11760 0.12661 0.12955 0.13085 Alpha virt. eigenvalues -- 0.13763 0.13993 0.14212 0.15301 0.15716 Alpha virt. eigenvalues -- 0.16210 0.16788 0.17705 0.18346 0.18526 Alpha virt. eigenvalues -- 0.18910 0.19157 0.19535 0.19663 0.19819 Alpha virt. eigenvalues -- 0.20586 0.20964 0.21196 0.21428 0.21631 Alpha virt. eigenvalues -- 0.22220 0.22624 0.23102 0.23886 0.24319 Alpha virt. eigenvalues -- 0.24625 0.25000 0.25471 0.26531 0.26727 Alpha virt. eigenvalues -- 0.27371 0.27840 0.28184 0.29131 0.29191 Alpha virt. eigenvalues -- 0.30136 0.30250 0.30926 0.31548 0.31721 Alpha virt. eigenvalues -- 0.32648 0.33150 0.34107 0.34306 0.35120 Alpha virt. eigenvalues -- 0.35448 0.35665 0.36157 0.36715 0.37162 Alpha virt. eigenvalues -- 0.37649 0.38355 0.38640 0.39505 0.40860 Alpha virt. eigenvalues -- 0.41870 0.42235 0.43521 0.44584 0.45329 Alpha virt. eigenvalues -- 0.45474 0.46337 0.47074 0.49032 0.50355 Alpha virt. eigenvalues -- 0.52102 0.53407 0.54488 0.55429 0.55445 Alpha virt. eigenvalues -- 0.56238 0.56794 0.57820 0.58755 0.59996 Alpha virt. eigenvalues -- 0.60965 0.62330 0.62943 0.63825 0.64261 Alpha virt. eigenvalues -- 0.65508 0.66421 0.67437 0.67675 0.68437 Alpha virt. eigenvalues -- 0.69484 0.69990 0.70358 0.71381 0.71452 Alpha virt. eigenvalues -- 0.72457 0.73913 0.74416 0.75117 0.76175 Alpha virt. eigenvalues -- 0.76966 0.78287 0.78892 0.79754 0.82135 Alpha virt. eigenvalues -- 0.84001 0.90326 0.93834 0.94713 0.98084 Alpha virt. eigenvalues -- 0.99554 0.99714 1.02692 1.05375 1.06086 Alpha virt. eigenvalues -- 1.07312 1.08880 1.09405 1.10615 1.11187 Alpha virt. eigenvalues -- 1.13314 1.14382 1.16080 1.16557 1.18046 Alpha virt. eigenvalues -- 1.19280 1.21853 1.23117 1.24015 1.25283 Alpha virt. eigenvalues -- 1.26370 1.28351 1.30336 1.31291 1.32398 Alpha virt. eigenvalues -- 1.33851 1.35208 1.36183 1.38438 1.41247 Alpha virt. eigenvalues -- 1.42437 1.43008 1.43754 1.45150 1.46110 Alpha virt. eigenvalues -- 1.46798 1.47664 1.49707 1.50868 1.51908 Alpha virt. eigenvalues -- 1.52781 1.53645 1.54591 1.55708 1.57410 Alpha virt. eigenvalues -- 1.57704 1.58003 1.59009 1.60467 1.61361 Alpha virt. eigenvalues -- 1.61529 1.62189 1.64094 1.64942 1.66061 Alpha virt. eigenvalues -- 1.67072 1.67341 1.68196 1.69491 1.70123 Alpha virt. eigenvalues -- 1.70522 1.71467 1.72332 1.74185 1.75088 Alpha virt. eigenvalues -- 1.75952 1.77512 1.77657 1.79236 1.80899 Alpha virt. eigenvalues -- 1.83060 1.83456 1.84547 1.87455 1.89251 Alpha virt. eigenvalues -- 1.90635 1.94271 1.95072 1.96461 1.98519 Alpha virt. eigenvalues -- 2.00472 2.01603 2.03140 2.04761 2.05949 Alpha virt. eigenvalues -- 2.07114 2.09461 2.11218 2.13263 2.13832 Alpha virt. eigenvalues -- 2.14520 2.15165 2.17611 2.18926 2.20882 Alpha virt. eigenvalues -- 2.23035 2.24112 2.26660 2.27053 2.30192 Alpha virt. eigenvalues -- 2.32066 2.33610 2.37420 2.41154 2.44188 Alpha virt. eigenvalues -- 2.46885 2.47712 2.48749 2.49525 2.51499 Alpha virt. eigenvalues -- 2.52052 2.52669 2.54696 2.56846 2.57716 Alpha virt. eigenvalues -- 2.59255 2.59717 2.60423 2.62528 2.64183 Alpha virt. eigenvalues -- 2.66055 2.66583 2.68874 2.73418 2.74151 Alpha virt. eigenvalues -- 2.77297 2.81714 2.82279 2.84657 2.85997 Alpha virt. eigenvalues -- 2.88618 2.89701 2.91371 2.93116 2.94462 Alpha virt. eigenvalues -- 2.96301 2.98230 2.99571 3.00832 3.05047 Alpha virt. eigenvalues -- 3.05625 3.07137 3.08211 3.10307 3.11016 Alpha virt. eigenvalues -- 3.11986 3.14007 3.14731 3.15679 3.17189 Alpha virt. eigenvalues -- 3.18434 3.18865 3.22607 3.25489 3.26986 Alpha virt. eigenvalues -- 3.28279 3.29596 3.32998 3.33480 3.35995 Alpha virt. eigenvalues -- 3.39207 3.45508 3.47142 3.57262 3.76923 Alpha virt. eigenvalues -- 3.77902 3.78223 3.80060 3.80556 3.81575 Alpha virt. eigenvalues -- 3.85839 3.88310 3.90063 3.91651 3.95380 Alpha virt. eigenvalues -- 3.99875 4.00170 4.02323 4.07708 4.12335 Alpha virt. eigenvalues -- 4.13902 4.17677 4.23628 4.24919 4.28822 Alpha virt. eigenvalues -- 4.36883 5.05009 5.07461 5.12344 5.15916 Alpha virt. eigenvalues -- 5.18689 5.19350 5.34314 5.38142 5.41835 Alpha virt. eigenvalues -- 5.43194 5.43608 5.46837 5.59625 5.63876 Alpha virt. eigenvalues -- 5.65010 5.68610 5.72496 5.79767 23.69938 Alpha virt. eigenvalues -- 23.78968 23.81823 23.83749 23.85423 23.87131 Alpha virt. eigenvalues -- 23.91391 23.93085 49.91015 49.91650 49.94167 Alpha virt. eigenvalues -- 49.96221 49.97294 50.01167 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.983261 -4.209063 -2.929849 2.611568 -0.050848 -0.961941 2 C -4.209063 12.195169 1.734199 -5.094127 -0.167798 1.419108 3 C -2.929849 1.734199 10.141729 -2.693266 0.327994 -0.752324 4 C 2.611568 -5.094127 -2.693266 18.862432 0.368086 -7.019379 5 O -0.050848 -0.167798 0.327994 0.368086 8.054988 -0.567024 6 C -0.961941 1.419108 -0.752324 -7.019379 -0.567024 13.792663 7 C -0.085466 -0.062437 -0.358562 -0.304839 0.001683 -0.143752 8 O 0.439183 -0.145364 -0.195085 0.026100 0.010079 -0.007273 9 H 0.373173 -0.006982 -0.016577 0.006714 0.006370 -0.013648 10 H -0.069703 0.009646 0.043317 -0.005260 -0.000900 0.004529 11 O -0.477378 0.498305 0.143231 -0.101729 0.021069 -0.111200 12 H -0.003754 0.484079 -0.046149 -0.117695 0.007858 -0.009741 13 O 0.008463 0.037005 0.052948 0.088027 0.026094 -0.194944 14 H -0.025170 0.034651 -0.001342 -0.044677 -0.030593 0.444495 15 H 0.035257 -0.008024 -0.012153 -0.223772 0.021368 0.550139 16 H -0.014605 0.003640 0.001693 -0.115839 -0.000161 0.178358 17 O 0.026962 0.035237 -0.029349 0.026103 -0.000409 0.011911 18 H -0.070116 0.011005 -0.018099 -0.023078 0.003458 -0.009328 19 H 0.026272 0.009305 0.064275 -0.005600 -0.014272 0.010541 20 H -0.069091 0.010114 0.030014 0.004434 0.003637 0.000302 21 H -0.050070 -0.024279 0.463334 -0.009724 -0.055437 0.018648 22 C -0.181746 -0.258076 0.012537 0.179253 0.001246 -0.086832 23 H 0.002750 0.044036 0.002496 -0.001595 0.000209 -0.003839 24 H -0.025006 -0.008225 -0.001471 -0.081043 -0.000203 0.066726 25 H 0.027302 -0.044436 -0.007224 0.025991 -0.000097 -0.016762 26 O -0.177019 0.007706 -0.000383 0.367192 -0.038475 -0.171838 27 C 0.026087 -0.025631 0.051818 0.000041 0.036028 -0.397792 28 H -0.004994 0.008048 -0.008113 0.000762 -0.002035 0.030827 29 H 0.002412 -0.018262 -0.022813 -0.027503 -0.003409 0.095414 30 H -0.014810 0.045635 0.057798 -0.098785 0.006227 -0.059507 7 8 9 10 11 12 1 C -0.085466 0.439183 0.373173 -0.069703 -0.477378 -0.003754 2 C -0.062437 -0.145364 -0.006982 0.009646 0.498305 0.484079 3 C -0.358562 -0.195085 -0.016577 0.043317 0.143231 -0.046149 4 C -0.304839 0.026100 0.006714 -0.005260 -0.101729 -0.117695 5 O 0.001683 0.010079 0.006370 -0.000900 0.021069 0.007858 6 C -0.143752 -0.007273 -0.013648 0.004529 -0.111200 -0.009741 7 C 6.156467 0.008272 -0.006003 0.002392 0.011967 0.004977 8 O 0.008272 7.933873 -0.035135 0.245632 -0.000976 -0.007375 9 H -0.006003 -0.035135 0.496327 -0.005663 -0.006900 0.005188 10 H 0.002392 0.245632 -0.005663 0.497628 0.020517 0.000135 11 O 0.011967 -0.000976 -0.006900 0.020517 8.099647 -0.051764 12 H 0.004977 -0.007375 0.005188 0.000135 -0.051764 0.507390 13 O 0.013243 -0.000369 0.000033 0.000179 0.000966 -0.003755 14 H -0.005142 0.000024 -0.000021 0.000003 -0.001367 -0.000471 15 H 0.004486 -0.000031 -0.000076 0.000009 -0.004406 0.000343 16 H 0.000196 0.000004 -0.000009 0.000002 0.000906 -0.001156 17 O 0.156069 -0.008109 -0.010364 0.001399 -0.000813 -0.000254 18 H 0.482411 0.001853 0.002853 -0.000082 0.000250 0.000081 19 H 0.279569 -0.001431 -0.000486 0.000085 0.000109 -0.000038 20 H 0.005535 0.008805 0.001115 -0.000488 0.000091 0.000051 21 H -0.036758 -0.004291 0.004663 -0.000305 -0.001772 0.002153 22 C -0.003726 0.000021 0.002669 0.000549 0.204110 0.013952 23 H 0.000175 0.000174 0.000046 -0.000052 -0.070864 0.000090 24 H -0.000351 -0.000308 -0.000005 0.000129 -0.032085 -0.002193 25 H 0.000100 -0.000477 0.000059 -0.000247 -0.048863 0.011698 26 O 0.006122 -0.001526 -0.010472 0.000724 0.001176 0.013188 27 C 0.023611 0.001018 0.002760 -0.000065 -0.000945 0.003339 28 H -0.000335 -0.000041 -0.000122 0.000005 0.003343 0.000070 29 H -0.000622 -0.000041 -0.000578 0.000021 -0.015295 -0.000388 30 H 0.002229 0.000159 0.002704 -0.000022 -0.011803 -0.000214 13 14 15 16 17 18 1 C 0.008463 -0.025170 0.035257 -0.014605 0.026962 -0.070116 2 C 0.037005 0.034651 -0.008024 0.003640 0.035237 0.011005 3 C 0.052948 -0.001342 -0.012153 0.001693 -0.029349 -0.018099 4 C 0.088027 -0.044677 -0.223772 -0.115839 0.026103 -0.023078 5 O 0.026094 -0.030593 0.021368 -0.000161 -0.000409 0.003458 6 C -0.194944 0.444495 0.550139 0.178358 0.011911 -0.009328 7 C 0.013243 -0.005142 0.004486 0.000196 0.156069 0.482411 8 O -0.000369 0.000024 -0.000031 0.000004 -0.008109 0.001853 9 H 0.000033 -0.000021 -0.000076 -0.000009 -0.010364 0.002853 10 H 0.000179 0.000003 0.000009 0.000002 0.001399 -0.000082 11 O 0.000966 -0.001367 -0.004406 0.000906 -0.000813 0.000250 12 H -0.003755 -0.000471 0.000343 -0.001156 -0.000254 0.000081 13 O 8.205237 -0.034863 -0.066479 0.141561 -0.000086 0.000025 14 H -0.034863 0.550312 -0.048493 -0.014605 0.000021 -0.000036 15 H -0.066479 -0.048493 0.617300 -0.002932 -0.000007 -0.000003 16 H 0.141561 -0.014605 -0.002932 0.560890 0.000002 -0.000001 17 O -0.000086 0.000021 -0.000007 0.000002 7.904074 -0.059998 18 H 0.000025 -0.000036 -0.000003 -0.000001 -0.059998 0.516688 19 H -0.000017 0.000020 -0.000005 0.000002 -0.053369 -0.041689 20 H -0.000007 -0.000001 0.000000 0.000000 0.262328 0.008035 21 H -0.000414 -0.000036 0.000033 0.000040 -0.001385 0.005791 22 C 0.001474 0.002057 -0.011391 0.000356 -0.000288 0.000199 23 H 0.000725 -0.000004 -0.000099 -0.000016 -0.000002 -0.000001 24 H -0.000307 0.000616 0.002541 0.000625 0.000002 0.000002 25 H -0.003207 -0.000070 -0.000278 -0.000154 0.000000 0.000001 26 O 0.017254 -0.001919 0.003202 0.000059 -0.001753 0.003618 27 C 0.004248 0.000845 -0.007438 -0.001882 -0.003470 0.004008 28 H -0.000052 -0.000195 0.000148 -0.000001 0.000009 -0.000166 29 H -0.002548 0.000797 0.005243 0.000290 0.000039 -0.000120 30 H 0.000849 -0.000066 0.000436 -0.000016 -0.000319 0.000515 19 20 21 22 23 24 1 C 0.026272 -0.069091 -0.050070 -0.181746 0.002750 -0.025006 2 C 0.009305 0.010114 -0.024279 -0.258076 0.044036 -0.008225 3 C 0.064275 0.030014 0.463334 0.012537 0.002496 -0.001471 4 C -0.005600 0.004434 -0.009724 0.179253 -0.001595 -0.081043 5 O -0.014272 0.003637 -0.055437 0.001246 0.000209 -0.000203 6 C 0.010541 0.000302 0.018648 -0.086832 -0.003839 0.066726 7 C 0.279569 0.005535 -0.036758 -0.003726 0.000175 -0.000351 8 O -0.001431 0.008805 -0.004291 0.000021 0.000174 -0.000308 9 H -0.000486 0.001115 0.004663 0.002669 0.000046 -0.000005 10 H 0.000085 -0.000488 -0.000305 0.000549 -0.000052 0.000129 11 O 0.000109 0.000091 -0.001772 0.204110 -0.070864 -0.032085 12 H -0.000038 0.000051 0.002153 0.013952 0.000090 -0.002193 13 O -0.000017 -0.000007 -0.000414 0.001474 0.000725 -0.000307 14 H 0.000020 -0.000001 -0.000036 0.002057 -0.000004 0.000616 15 H -0.000005 0.000000 0.000033 -0.011391 -0.000099 0.002541 16 H 0.000002 0.000000 0.000040 0.000356 -0.000016 0.000625 17 O -0.053369 0.262328 -0.001385 -0.000288 -0.000002 0.000002 18 H -0.041689 0.008035 0.005791 0.000199 -0.000001 0.000002 19 H 0.600975 -0.005195 -0.013834 0.000108 0.000000 0.000000 20 H -0.005195 0.501457 0.002284 -0.000018 0.000000 0.000000 21 H -0.013834 0.002284 0.520501 -0.001172 -0.000003 0.000009 22 C 0.000108 -0.000018 -0.001172 5.091559 0.393518 0.434170 23 H 0.000000 0.000000 -0.000003 0.393518 0.546003 -0.035456 24 H 0.000000 0.000000 0.000009 0.434170 -0.035456 0.579622 25 H 0.000000 0.000000 0.000024 0.421857 -0.026017 -0.049463 26 O -0.001459 0.000058 0.000284 0.016585 0.000192 0.003826 27 C -0.001102 0.000539 0.000041 -0.013778 -0.000502 -0.003589 28 H 0.000008 0.000000 0.000003 0.001333 -0.000007 -0.000071 29 H 0.000008 0.000000 0.000018 0.000802 -0.000187 0.001880 30 H -0.000036 -0.000003 -0.000057 -0.002060 0.000068 0.001110 25 26 27 28 29 30 1 C 0.027302 -0.177019 0.026087 -0.004994 0.002412 -0.014810 2 C -0.044436 0.007706 -0.025631 0.008048 -0.018262 0.045635 3 C -0.007224 -0.000383 0.051818 -0.008113 -0.022813 0.057798 4 C 0.025991 0.367192 0.000041 0.000762 -0.027503 -0.098785 5 O -0.000097 -0.038475 0.036028 -0.002035 -0.003409 0.006227 6 C -0.016762 -0.171838 -0.397792 0.030827 0.095414 -0.059507 7 C 0.000100 0.006122 0.023611 -0.000335 -0.000622 0.002229 8 O -0.000477 -0.001526 0.001018 -0.000041 -0.000041 0.000159 9 H 0.000059 -0.010472 0.002760 -0.000122 -0.000578 0.002704 10 H -0.000247 0.000724 -0.000065 0.000005 0.000021 -0.000022 11 O -0.048863 0.001176 -0.000945 0.003343 -0.015295 -0.011803 12 H 0.011698 0.013188 0.003339 0.000070 -0.000388 -0.000214 13 O -0.003207 0.017254 0.004248 -0.000052 -0.002548 0.000849 14 H -0.000070 -0.001919 0.000845 -0.000195 0.000797 -0.000066 15 H -0.000278 0.003202 -0.007438 0.000148 0.005243 0.000436 16 H -0.000154 0.000059 -0.001882 -0.000001 0.000290 -0.000016 17 O 0.000000 -0.001753 -0.003470 0.000009 0.000039 -0.000319 18 H 0.000001 0.003618 0.004008 -0.000166 -0.000120 0.000515 19 H 0.000000 -0.001459 -0.001102 0.000008 0.000008 -0.000036 20 H 0.000000 0.000058 0.000539 0.000000 0.000000 -0.000003 21 H 0.000024 0.000284 0.000041 0.000003 0.000018 -0.000057 22 C 0.421857 0.016585 -0.013778 0.001333 0.000802 -0.002060 23 H -0.026017 0.000192 -0.000502 -0.000007 -0.000187 0.000068 24 H -0.049463 0.003826 -0.003589 -0.000071 0.001880 0.001110 25 H 0.568592 -0.000306 0.001465 0.000009 -0.000114 -0.000309 26 O -0.000306 7.989444 0.178345 -0.083685 -0.046669 -0.015330 27 C 0.001465 0.178345 5.109896 0.412719 0.375937 0.441734 28 H 0.000009 -0.083685 0.412719 0.555009 -0.027547 -0.037574 29 H -0.000114 -0.046669 0.375937 -0.027547 0.601649 -0.049708 30 H -0.000309 -0.015330 0.441734 -0.037574 -0.049708 0.558772 Mulliken charges: 1 1 C -0.142064 2 C -0.514185 3 C -0.034622 4 C -0.598790 5 O 0.035268 6 C -0.096537 7 C -0.151515 8 O -0.267366 9 H 0.208367 10 H 0.255887 11 O -0.067526 12 H 0.190353 13 O -0.291285 14 H 0.175230 15 H 0.145082 16 H 0.262754 17 O -0.254182 18 H 0.181928 19 H 0.147257 20 H 0.236004 21 H 0.181710 22 C -0.219267 23 H 0.148160 24 H 0.148519 25 H 0.140925 26 O -0.058142 27 C -0.218286 28 H 0.152646 29 H 0.131296 30 H 0.172382 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066303 2 C -0.323831 3 C 0.147088 4 C -0.598790 5 O 0.035268 6 C 0.223775 7 C 0.177670 8 O -0.011479 11 O -0.067526 13 O -0.028532 17 O -0.018178 22 C 0.218336 26 O -0.058142 27 C 0.238038 Electronic spatial extent (au): = 2783.7709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0525 Y= 0.1900 Z= -0.4152 Tot= 4.0781 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.1602 YY= -81.7581 ZZ= -84.2442 XY= 2.8906 XZ= -3.5712 YZ= 3.0180 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5606 YY= 0.9627 ZZ= -1.5234 XY= 2.8906 XZ= -3.5712 YZ= 3.0180 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.0404 YYY= 17.8830 ZZZ= 1.1150 XYY= -14.0834 XXY= -9.8125 XXZ= -34.8757 XZZ= -9.7003 YZZ= -11.1543 YYZ= -3.3094 XYZ= -6.4456 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1985.8020 YYYY= -853.7242 ZZZZ= -618.1540 XXXY= 50.2569 XXXZ= -70.8699 YYYX= 24.3372 YYYZ= 31.1020 ZZZX= 27.6033 ZZZY= 11.7305 XXYY= -429.3763 XXZZ= -396.6123 YYZZ= -255.0005 XXYZ= 35.9589 YYXZ= 35.5575 ZZXY= 28.3590 N-N= 1.080703345115D+03 E-N=-3.958321690634D+03 KE= 7.631289447423D+02 Calculating spin-rotation constants. Leave Link 601 at Mon Aug 14 18:20:12 2017, MaxMem= 1769472000 cpu: 87.4 (Enter /usr/g09/l9999.exe) 1\1\GINC-TORNADE\SP\RB3LYP\6-311+G(d,p)\C8H16O6\STAGE\14-Aug-2017\0\\# p B3LYP/6-311+G** NMR=SPINSPIN\\empty\\0,1\C,0,0.99463,0.964011,-0.012 948\C,0,-0.507847,0.750827,-0.205252\C,0,1.583637,-0.270387,-0.706069\ C,0,-0.608877,-0.793003,-0.089545\O,0,0.495506,-1.208292,-0.863427\C,0 ,-1.853827,-1.464682,-0.670603\C,0,2.738711,-0.928191,0.050129\O,0,1.4 91106,2.143735,-0.628928\H,0,1.233618,0.959982,1.058553\H,0,1.131856,2 .892224,-0.12638\O,0,-1.248391,1.54975,0.69651\H,0,-0.761037,1.007695, -1.241536\O,0,-2.263038,-0.780604,-1.849113\H,0,-1.580695,-2.508609,-0 .872022\H,0,-2.655132,-1.460549,0.081877\H,0,-2.828277,-1.377318,-2.36 0468\O,0,3.761705,0.007012,0.366183\H,0,2.36578,-1.316703,1.001243\H,0 ,3.123695,-1.778031,-0.535178\H,0,3.975372,0.503772,-0.439708\H,0,1.90 9375,0.024668,-1.713313\C,0,-2.527465,1.943566,0.21846\H,0,-2.979807,2 .554138,1.004331\H,0,-3.175458,1.083913,0.00563\H,0,-2.441605,2.541624 ,-0.700352\O,0,-0.372617,-1.307458,1.221752\C,0,-1.170151,-0.872317,2. 319955\H,0,-1.01301,-1.613349,3.109171\H,0,-2.24065,-0.841764,2.079344 \H,0,-0.871057,0.116238,2.680238\\Version=AS64L-G09RevD.01\State=1-A\H F=-765.9966384\RMSD=2.085e-09\Dipole=-1.5943597,0.0747501,-0.1633679\Q uadrupole=0.416827,0.7157797,-1.1326067,2.1491138,-2.655117,2.2437755\ PG=C01 [X(C8H16O6)]\\@ There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 Job cpu time: 0 days 13 hours 5 minutes 51.1 seconds. File lengths (MBytes): RWF= 1242 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 09 at Mon Aug 14 18:20:12 2017.