Entering Gaussian System, Link 0=g16 Input=sp_SS-ts5_c2.gjf Output=sp_SS-ts5_c2.log Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/gfernan/job_33907061/Gau-2595377.inp" -scrdir="/scratch/gfernan/job_33907061/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 2595379. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 17-Sep-2024 ****************************************** %nprocshared=22 Will use up to 22 processors via shared memory. %oldchk=2.chk %mem=22GB Copying data from "2.chk" to current chk file "/scratch/gfernan/job_33907061/Gau-2595379.chk" IOpt= 2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2. ----------------------------------------------------------------- # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read ----------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=44,7=202,11=2,25=1,30=1,70=32201,72=73,74=-73,116=-2/1,2,3; 4/5=1/1; 5/5=2,8=3,13=1,38=6,53=73/2,8; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------------------------------- SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Pd -0.31716 -0.90862 0.68833 C -2.75563 0.51899 0.84505 O -1.98365 1.53475 0.82748 C 2.69572 0.72168 4.36329 C 3.31161 0.20315 3.2255 C 1.44441 0.86756 1.84681 C 0.84109 1.3695 3.01309 C 1.43112 1.30842 4.27713 H 3.20514 0.6604 5.32887 H -0.1565 1.81493 2.91868 C 2.70767 -1.71199 0.43698 O 1.48185 -1.60265 0.05836 O 3.25934 -2.81469 0.48234 C 0.65272 1.05093 0.56978 H 1.16287 0.66408 -0.31709 H -0.80986 1.03891 0.72388 C 2.71971 0.24893 1.95476 C 3.45375 -0.40758 0.76826 H 4.29376 -0.25481 3.34173 C 4.91459 -0.75844 1.07448 H 5.47248 0.14022 1.37727 H 5.3764 -1.17214 0.16782 H 4.99023 -1.52625 1.85536 C 3.46244 0.50494 -0.4608 C 3.21323 0.0255 -1.75388 C 3.77587 1.86017 -0.31272 C 3.1937 0.89525 -2.843 H 2.9924 -1.03457 -1.90525 C 3.76308 2.72553 -1.4083 H 3.99981 2.2477 0.6864 C 3.43968 2.26634 -2.6907 H 2.97394 0.51048 -3.84572 H 3.99459 3.78492 -1.26181 Na 0.9957 -3.78812 0.01362 C 0.71482 1.82512 5.49525 H 0.10739 2.71091 5.25978 H 1.42186 2.09261 6.29327 H 0.03274 1.06163 5.90253 C 3.32477 3.20971 -3.85686 H 3.67481 2.7451 -4.79007 H 3.90339 4.12941 -3.69129 H 2.273 3.50187 -4.01353 C 0.43008 2.5422 0.27147 H -0.11445 3.07169 1.06841 H 1.42249 3.02708 0.20568 C -0.9106 4.16233 -1.19456 H -0.21624 4.92744 -0.80679 H -1.75699 4.1575 -0.48175 C -0.25229 2.80833 -1.04795 O -0.27335 1.99074 -1.94818 C -1.36719 4.45705 -2.61151 H -1.85976 5.43678 -2.67977 H -2.06869 3.68574 -2.95989 H -0.5142 4.44805 -3.30572 O -4.0739 0.64494 0.78178 C -4.7218 1.82346 0.22451 C -4.51443 3.0317 1.12985 C -4.20175 2.05836 -1.19045 C -6.19017 1.4245 0.19469 H -3.46617 3.35458 1.13085 H -4.80918 2.78451 2.16036 H -5.14733 3.86048 0.77928 H -4.71549 2.92302 -1.63615 H -4.40059 1.17857 -1.82264 H -3.12056 2.25627 -1.19299 H -6.54938 1.21524 1.21236 H -6.32593 0.52055 -0.41698 H -6.7938 2.23687 -0.23436 N -2.25333 -0.68765 0.92599 C -3.00246 -1.90814 0.67625 C -2.10185 -3.11481 0.96495 H -3.90483 -1.96126 1.30407 C -3.41067 -2.04287 -0.81754 O -0.81938 -2.84075 0.99121 O -2.55723 -4.23875 1.02814 H -4.02825 -1.17046 -1.08394 H -4.03432 -2.94574 -0.9014 C -2.19692 -2.14887 -1.7061 C -1.51538 -1.00243 -2.13885 C -1.61492 -3.39581 -1.97926 C -0.2783 -1.0825 -2.77729 H -1.93314 -0.00883 -1.94645 C -0.3778 -3.4946 -2.62035 H -2.12966 -4.30327 -1.64949 C 0.30642 -2.33153 -3.00163 H 0.24279 -0.16116 -3.05251 H 0.0628 -4.46604 -2.86403 O 1.52619 -2.46952 -3.57943 H 1.87743 -1.59659 -3.80756 Stoichiometry C36H42NNaO8Pd Framework group C1[X(C36H42NNaO8Pd)] Deg. of freedom 261 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 46 0 -0.317156 -0.908622 0.688333 2 6 0 -2.755625 0.518991 0.845047 3 8 0 -1.983647 1.534753 0.827475 4 6 0 2.695717 0.721676 4.363289 5 6 0 3.311609 0.203145 3.225503 6 6 0 1.444408 0.867563 1.846808 7 6 0 0.841092 1.369498 3.013091 8 6 0 1.431120 1.308421 4.277126 9 1 0 3.205141 0.660398 5.328867 10 1 0 -0.156498 1.814930 2.918679 11 6 0 2.707672 -1.711986 0.436982 12 8 0 1.481848 -1.602654 0.058362 13 8 0 3.259340 -2.814685 0.482340 14 6 0 0.652719 1.050935 0.569775 15 1 0 1.162868 0.664079 -0.317087 16 1 0 -0.809862 1.038906 0.723881 17 6 0 2.719705 0.248933 1.954755 18 6 0 3.453747 -0.407576 0.768259 19 1 0 4.293760 -0.254814 3.341734 20 6 0 4.914590 -0.758437 1.074480 21 1 0 5.472481 0.140215 1.377273 22 1 0 5.376398 -1.172135 0.167819 23 1 0 4.990233 -1.526250 1.855358 24 6 0 3.462443 0.504936 -0.460804 25 6 0 3.213227 0.025502 -1.753881 26 6 0 3.775869 1.860171 -0.312723 27 6 0 3.193696 0.895250 -2.842996 28 1 0 2.992399 -1.034570 -1.905254 29 6 0 3.763079 2.725528 -1.408297 30 1 0 3.999806 2.247695 0.686404 31 6 0 3.439683 2.266340 -2.690696 32 1 0 2.973937 0.510479 -3.845724 33 1 0 3.994587 3.784924 -1.261808 34 11 0 0.995698 -3.788123 0.013623 35 6 0 0.714823 1.825121 5.495251 36 1 0 0.107390 2.710906 5.259779 37 1 0 1.421858 2.092609 6.293267 38 1 0 0.032742 1.061629 5.902525 39 6 0 3.324770 3.209708 -3.856860 40 1 0 3.674810 2.745099 -4.790066 41 1 0 3.903392 4.129413 -3.691287 42 1 0 2.272997 3.501873 -4.013528 43 6 0 0.430075 2.542198 0.271468 44 1 0 -0.114450 3.071690 1.068409 45 1 0 1.422493 3.027078 0.205679 46 6 0 -0.910598 4.162332 -1.194561 47 1 0 -0.216238 4.927435 -0.806786 48 1 0 -1.756990 4.157501 -0.481753 49 6 0 -0.252294 2.808326 -1.047950 50 8 0 -0.273346 1.990740 -1.948175 51 6 0 -1.367188 4.457049 -2.611511 52 1 0 -1.859763 5.436784 -2.679773 53 1 0 -2.068689 3.685740 -2.959888 54 1 0 -0.514198 4.448045 -3.305724 55 8 0 -4.073904 0.644936 0.781775 56 6 0 -4.721800 1.823464 0.224510 57 6 0 -4.514428 3.031703 1.129852 58 6 0 -4.201754 2.058361 -1.190449 59 6 0 -6.190174 1.424498 0.194687 60 1 0 -3.466174 3.354580 1.130848 61 1 0 -4.809184 2.784515 2.160356 62 1 0 -5.147326 3.860483 0.779278 63 1 0 -4.715485 2.923024 -1.636145 64 1 0 -4.400588 1.178569 -1.822643 65 1 0 -3.120559 2.256271 -1.192989 66 1 0 -6.549384 1.215240 1.212356 67 1 0 -6.325929 0.520547 -0.416980 68 1 0 -6.793798 2.236874 -0.234364 69 7 0 -2.253332 -0.687651 0.925988 70 6 0 -3.002459 -1.908141 0.676247 71 6 0 -2.101846 -3.114814 0.964945 72 1 0 -3.904829 -1.961258 1.304066 73 6 0 -3.410665 -2.042874 -0.817540 74 8 0 -0.819380 -2.840752 0.991207 75 8 0 -2.557233 -4.238748 1.028144 76 1 0 -4.028249 -1.170462 -1.083943 77 1 0 -4.034316 -2.945743 -0.901398 78 6 0 -2.196920 -2.148870 -1.706102 79 6 0 -1.515381 -1.002427 -2.138851 80 6 0 -1.614923 -3.395805 -1.979261 81 6 0 -0.278296 -1.082499 -2.777291 82 1 0 -1.933143 -0.008830 -1.946452 83 6 0 -0.377798 -3.494603 -2.620348 84 1 0 -2.129664 -4.303267 -1.649487 85 6 0 0.306420 -2.331526 -3.001628 86 1 0 0.242792 -0.161159 -3.052509 87 1 0 0.062804 -4.466036 -2.864025 88 8 0 1.526185 -2.469521 -3.579433 89 1 0 1.877434 -1.596594 -3.807564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0791787 0.0645051 0.0598589 Standard basis: def2TZVPP (5D, 7F) There are 2356 symmetry adapted cartesian basis functions of A symmetry. There are 2071 symmetry adapted basis functions of A symmetry. 2071 basis functions, 3164 primitive gaussians, 2356 cartesian basis functions 179 alpha electrons 179 beta electrons nuclear repulsion energy 7380.6566924852 Hartrees. NAtoms= 89 NActive= 89 NUniq= 89 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 89. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : 2-Propanol, Eps= 19.264000 Eps(inf)= 1.897782 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 7380.6554178032 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 300700 NPrTT= 826134 LenC2= 230916 LenP2D= 432723. LDataN: DoStor=T MaxTD1= 8 Len= 415 Number of processors reduced to 21 by ecpmxn. NBasis= 2071 RedAO= T EigKep= 3.06D-06 NBF= 2071 NBsUse= 2071 1.00D-06 EigRej= -1.00D+00 NBFU= 2071 Defaulting to unpruned grid for atomic number 46. Initial guess from the checkpoint file: "/scratch/gfernan/job_33907061/Gau-2595379.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Inv3: Mode=1 IEnd= 106207500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3893. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 4703 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3893. Iteration 1 A^-1*A deviation from orthogonality is 6.44D-14 for 4933 4846. Error on total polarization charges = 0.08509 SCF Done: E(RMN15) = -2342.19128990 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0440 SMD-CDS (non-electrostatic) energy (kcal/mol) = -0.80 (included in total energy above) QCSCF skips out because SCF is already converged. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -37.88439 -18.86463 -18.84649 -18.82581 -18.82279 Alpha occ. eigenvalues -- -18.81251 -18.80686 -18.79730 -18.79456 -14.11770 Alpha occ. eigenvalues -- -10.20865 -10.16865 -10.16789 -10.13584 -10.11901 Alpha occ. eigenvalues -- -10.11331 -10.09342 -10.07449 -10.06239 -10.05988 Alpha occ. eigenvalues -- -10.05847 -10.05526 -10.05380 -10.05256 -10.05163 Alpha occ. eigenvalues -- -10.05138 -10.05135 -10.05080 -10.05063 -10.04757 Alpha occ. eigenvalues -- -10.04660 -10.04599 -10.04505 -10.04485 -10.04451 Alpha occ. eigenvalues -- -10.04399 -10.04365 -10.03943 -10.03907 -10.03381 Alpha occ. eigenvalues -- -10.03277 -10.03261 -10.03187 -10.03166 -10.03000 Alpha occ. eigenvalues -- -10.02975 -3.42880 -2.18194 -2.16823 -2.16575 Alpha occ. eigenvalues -- -2.13004 -1.18813 -1.18713 -1.18626 -1.16566 Alpha occ. eigenvalues -- -1.11609 -1.11448 -1.10555 -1.08898 -1.07595 Alpha occ. eigenvalues -- -1.02548 -1.01739 -0.96761 -0.91825 -0.90239 Alpha occ. eigenvalues -- -0.90168 -0.85906 -0.85785 -0.84548 -0.82748 Alpha occ. eigenvalues -- -0.81925 -0.80962 -0.79165 -0.78529 -0.78406 Alpha occ. eigenvalues -- -0.77657 -0.77205 -0.73642 -0.73430 -0.72280 Alpha occ. eigenvalues -- -0.72005 -0.70951 -0.70590 -0.68214 -0.67617 Alpha occ. eigenvalues -- -0.66289 -0.66052 -0.65062 -0.63571 -0.62804 Alpha occ. eigenvalues -- -0.61860 -0.61260 -0.60386 -0.59501 -0.58798 Alpha occ. eigenvalues -- -0.58021 -0.57982 -0.56490 -0.55939 -0.55279 Alpha occ. eigenvalues -- -0.55002 -0.54754 -0.54061 -0.52729 -0.52412 Alpha occ. eigenvalues -- -0.51998 -0.51532 -0.51171 -0.50763 -0.50305 Alpha occ. eigenvalues -- -0.49886 -0.49440 -0.49213 -0.49071 -0.48953 Alpha occ. eigenvalues -- -0.48436 -0.48330 -0.47791 -0.47458 -0.47360 Alpha occ. eigenvalues -- -0.46787 -0.46770 -0.46152 -0.45752 -0.45653 Alpha occ. eigenvalues -- -0.45518 -0.45326 -0.45193 -0.44968 -0.44673 Alpha occ. eigenvalues -- -0.44372 -0.44035 -0.43728 -0.42870 -0.42440 Alpha occ. eigenvalues -- -0.42330 -0.42103 -0.41550 -0.41521 -0.41273 Alpha occ. eigenvalues -- -0.40942 -0.40788 -0.40673 -0.40290 -0.40006 Alpha occ. eigenvalues -- -0.39812 -0.39677 -0.39524 -0.39493 -0.39196 Alpha occ. eigenvalues -- -0.38968 -0.38612 -0.37966 -0.37773 -0.37575 Alpha occ. eigenvalues -- -0.37442 -0.37150 -0.36704 -0.36420 -0.36315 Alpha occ. eigenvalues -- -0.35788 -0.35727 -0.35321 -0.34879 -0.33720 Alpha occ. eigenvalues -- -0.32848 -0.32406 -0.31817 -0.31605 -0.31110 Alpha occ. eigenvalues -- -0.29938 -0.29825 -0.28856 -0.28519 -0.27780 Alpha occ. eigenvalues -- -0.27424 -0.26169 -0.25816 -0.24627 Alpha virt. eigenvalues -- -0.04636 -0.00320 -0.00009 0.00402 0.01086 Alpha virt. eigenvalues -- 0.01581 0.01774 0.01842 0.03465 0.03867 Alpha virt. eigenvalues -- 0.04773 0.05103 0.05721 0.06562 0.06958 Alpha virt. eigenvalues -- 0.07682 0.08466 0.08751 0.09350 0.09708 Alpha virt. eigenvalues -- 0.09804 0.10134 0.10530 0.10785 0.10889 Alpha virt. eigenvalues -- 0.11394 0.11713 0.12023 0.12204 0.12486 Alpha virt. eigenvalues -- 0.12855 0.13143 0.13408 0.13693 0.13888 Alpha virt. eigenvalues -- 0.14106 0.14490 0.14780 0.14973 0.15071 Alpha virt. eigenvalues -- 0.15439 0.15568 0.16002 0.16281 0.16514 Alpha virt. eigenvalues -- 0.16542 0.16682 0.17092 0.17316 0.17431 Alpha virt. eigenvalues -- 0.17587 0.17756 0.17977 0.18260 0.18414 Alpha virt. eigenvalues -- 0.18510 0.18870 0.18898 0.19043 0.19157 Alpha virt. eigenvalues -- 0.19356 0.19643 0.19880 0.20021 0.20181 Alpha virt. eigenvalues -- 0.20205 0.20555 0.20627 0.20905 0.21221 Alpha virt. eigenvalues -- 0.21274 0.21444 0.21694 0.21929 0.22115 Alpha virt. eigenvalues -- 0.22189 0.22659 0.22880 0.23236 0.23408 Alpha virt. eigenvalues -- 0.23520 0.23713 0.23953 0.24040 0.24649 Alpha virt. eigenvalues -- 0.24936 0.25051 0.25454 0.25496 0.25573 Alpha virt. eigenvalues -- 0.26184 0.26284 0.26454 0.26639 0.26808 Alpha virt. eigenvalues -- 0.27230 0.27510 0.27854 0.28017 0.28134 Alpha virt. eigenvalues -- 0.28651 0.28997 0.29092 0.29495 0.29640 Alpha virt. eigenvalues -- 0.29810 0.30022 0.30202 0.30519 0.30703 Alpha virt. eigenvalues -- 0.31015 0.31254 0.31454 0.31620 0.31803 Alpha virt. eigenvalues -- 0.31992 0.32216 0.32305 0.32732 0.33032 Alpha virt. eigenvalues -- 0.33247 0.33511 0.33727 0.34081 0.34225 Alpha virt. eigenvalues -- 0.34452 0.34711 0.34971 0.35218 0.35466 Alpha virt. eigenvalues -- 0.35658 0.35770 0.36012 0.36114 0.36184 Alpha virt. eigenvalues -- 0.36508 0.36909 0.37323 0.37608 0.37663 Alpha virt. eigenvalues -- 0.37937 0.38208 0.38297 0.38596 0.38742 Alpha virt. eigenvalues -- 0.39038 0.39204 0.39461 0.39594 0.39864 Alpha virt. eigenvalues -- 0.40067 0.40151 0.40465 0.40776 0.41380 Alpha virt. eigenvalues -- 0.41462 0.41847 0.42269 0.42318 0.42528 Alpha virt. eigenvalues -- 0.42689 0.43034 0.43314 0.43561 0.44005 Alpha virt. eigenvalues -- 0.44108 0.44489 0.44665 0.44876 0.45072 Alpha virt. eigenvalues -- 0.45235 0.45297 0.45762 0.45798 0.46019 Alpha virt. eigenvalues -- 0.46177 0.46391 0.46802 0.46988 0.47208 Alpha virt. eigenvalues -- 0.47360 0.47391 0.47582 0.47715 0.47923 Alpha virt. eigenvalues -- 0.48128 0.48255 0.48472 0.48698 0.48795 Alpha virt. eigenvalues -- 0.48946 0.49050 0.49323 0.49647 0.49739 Alpha virt. eigenvalues -- 0.49783 0.49858 0.50319 0.50513 0.50552 Alpha virt. eigenvalues -- 0.50764 0.50922 0.51026 0.51180 0.51355 Alpha virt. eigenvalues -- 0.51576 0.51698 0.51838 0.51978 0.52164 Alpha virt. eigenvalues -- 0.52330 0.52601 0.52803 0.52920 0.53224 Alpha virt. eigenvalues -- 0.53279 0.53496 0.53578 0.53852 0.54127 Alpha virt. eigenvalues -- 0.54387 0.54482 0.54528 0.55047 0.55282 Alpha virt. eigenvalues -- 0.55390 0.55641 0.56000 0.56192 0.56361 Alpha virt. eigenvalues -- 0.56717 0.56827 0.56928 0.57271 0.57577 Alpha virt. eigenvalues -- 0.57795 0.58037 0.58209 0.58641 0.58862 Alpha virt. eigenvalues -- 0.58979 0.59229 0.59440 0.59614 0.59831 Alpha virt. eigenvalues -- 0.59953 0.60053 0.60256 0.60531 0.60602 Alpha virt. eigenvalues -- 0.61302 0.61648 0.61973 0.62045 0.62420 Alpha virt. eigenvalues -- 0.62595 0.62775 0.62950 0.63300 0.63520 Alpha virt. eigenvalues -- 0.63722 0.64132 0.64328 0.64615 0.64673 Alpha virt. eigenvalues -- 0.64925 0.65085 0.65155 0.65610 0.65984 Alpha virt. eigenvalues -- 0.66163 0.66411 0.66744 0.66977 0.67408 Alpha virt. eigenvalues -- 0.67579 0.68070 0.68187 0.68538 0.68661 Alpha virt. eigenvalues -- 0.68912 0.69354 0.69659 0.69857 0.70092 Alpha virt. eigenvalues -- 0.70120 0.70687 0.70969 0.71241 0.71430 Alpha virt. eigenvalues -- 0.71642 0.72039 0.72321 0.72622 0.73135 Alpha virt. eigenvalues -- 0.73192 0.73794 0.74047 0.74270 0.74505 Alpha virt. eigenvalues -- 0.74794 0.75034 0.75466 0.75720 0.75945 Alpha virt. eigenvalues -- 0.76104 0.76375 0.76958 0.77202 0.77545 Alpha virt. eigenvalues -- 0.77797 0.78000 0.78376 0.78468 0.78767 Alpha virt. eigenvalues -- 0.78820 0.79360 0.79635 0.80014 0.80266 Alpha virt. eigenvalues -- 0.80466 0.80634 0.81026 0.81351 0.81649 Alpha virt. eigenvalues -- 0.81892 0.82081 0.82795 0.82918 0.83139 Alpha virt. eigenvalues -- 0.83324 0.83603 0.83844 0.84112 0.84464 Alpha virt. eigenvalues -- 0.84857 0.85033 0.85188 0.85552 0.85869 Alpha virt. eigenvalues -- 0.86016 0.86077 0.86737 0.86986 0.87073 Alpha virt. eigenvalues -- 0.87864 0.88026 0.88253 0.88558 0.89055 Alpha virt. eigenvalues -- 0.89575 0.89716 0.89904 0.90007 0.90233 Alpha virt. eigenvalues -- 0.90593 0.91199 0.91478 0.91723 0.91868 Alpha virt. eigenvalues -- 0.92095 0.92286 0.92760 0.92907 0.92996 Alpha virt. eigenvalues -- 0.93625 0.93782 0.94244 0.94516 0.94688 Alpha virt. eigenvalues -- 0.94995 0.95275 0.95374 0.95822 0.96113 Alpha virt. eigenvalues -- 0.96444 0.96598 0.96847 0.97111 0.97490 Alpha virt. eigenvalues -- 0.97830 0.98386 0.98556 0.98730 0.98975 Alpha virt. eigenvalues -- 0.99141 0.99521 0.99738 0.99895 1.00049 Alpha virt. eigenvalues -- 1.00343 1.00520 1.00787 1.00995 1.01179 Alpha virt. eigenvalues -- 1.01711 1.01923 1.02366 1.02501 1.02776 Alpha virt. eigenvalues -- 1.02927 1.03092 1.03347 1.03545 1.03771 Alpha virt. eigenvalues -- 1.04018 1.04336 1.04505 1.04729 1.04883 Alpha virt. eigenvalues -- 1.05063 1.05588 1.05942 1.06360 1.06667 Alpha virt. eigenvalues -- 1.06825 1.06955 1.07343 1.07442 1.07504 Alpha virt. eigenvalues -- 1.07986 1.08637 1.08998 1.09034 1.09175 Alpha virt. eigenvalues -- 1.09720 1.10030 1.10225 1.10456 1.10690 Alpha virt. eigenvalues -- 1.11303 1.11388 1.11605 1.11867 1.12172 Alpha virt. eigenvalues -- 1.12317 1.12532 1.12700 1.12974 1.13496 Alpha virt. eigenvalues -- 1.13924 1.14146 1.14383 1.14844 1.14898 Alpha virt. eigenvalues -- 1.15066 1.15373 1.15869 1.16016 1.16228 Alpha virt. eigenvalues -- 1.16491 1.17016 1.17076 1.17227 1.17703 Alpha virt. eigenvalues -- 1.17769 1.18024 1.18562 1.18834 1.19083 Alpha virt. eigenvalues -- 1.19345 1.19472 1.19896 1.20095 1.20469 Alpha virt. eigenvalues -- 1.20544 1.20929 1.21207 1.21377 1.21808 Alpha virt. eigenvalues -- 1.21907 1.22172 1.22359 1.22565 1.22914 Alpha virt. eigenvalues -- 1.23083 1.23397 1.23575 1.23752 1.24112 Alpha virt. eigenvalues -- 1.24270 1.24640 1.24683 1.25183 1.25746 Alpha virt. eigenvalues -- 1.25812 1.26067 1.26114 1.26373 1.26723 Alpha virt. eigenvalues -- 1.26798 1.27180 1.27473 1.27659 1.27788 Alpha virt. eigenvalues -- 1.28238 1.28660 1.28899 1.28991 1.29413 Alpha virt. eigenvalues -- 1.29559 1.29712 1.30219 1.30226 1.30696 Alpha virt. eigenvalues -- 1.31108 1.31444 1.31542 1.31814 1.32230 Alpha virt. eigenvalues -- 1.32670 1.32918 1.33046 1.33177 1.33522 Alpha virt. eigenvalues -- 1.33705 1.34102 1.34490 1.34623 1.34867 Alpha virt. eigenvalues -- 1.35178 1.35240 1.35885 1.35995 1.36456 Alpha virt. eigenvalues -- 1.36868 1.37281 1.37511 1.37590 1.37844 Alpha virt. eigenvalues -- 1.38038 1.38385 1.38710 1.38835 1.39278 Alpha virt. eigenvalues -- 1.39446 1.39597 1.39868 1.40216 1.40411 Alpha virt. eigenvalues -- 1.40907 1.41098 1.41185 1.41902 1.42079 Alpha virt. eigenvalues -- 1.42157 1.42254 1.42550 1.42705 1.42980 Alpha virt. eigenvalues -- 1.43453 1.43845 1.43960 1.44259 1.44524 Alpha virt. eigenvalues -- 1.44979 1.45090 1.45371 1.45501 1.45829 Alpha virt. eigenvalues -- 1.46015 1.46402 1.46779 1.46820 1.46981 Alpha virt. eigenvalues -- 1.47373 1.47896 1.47970 1.48139 1.48620 Alpha virt. eigenvalues -- 1.48842 1.48971 1.49131 1.49524 1.49769 Alpha virt. eigenvalues -- 1.50054 1.50237 1.50400 1.50779 1.50889 Alpha virt. eigenvalues -- 1.51339 1.51692 1.51890 1.52172 1.52334 Alpha virt. eigenvalues -- 1.52722 1.52917 1.53267 1.53332 1.53817 Alpha virt. eigenvalues -- 1.53948 1.54158 1.54189 1.54484 1.54826 Alpha virt. eigenvalues -- 1.55122 1.55377 1.55567 1.55725 1.55984 Alpha virt. eigenvalues -- 1.56309 1.56704 1.56813 1.57212 1.57509 Alpha virt. eigenvalues -- 1.57550 1.57842 1.58005 1.58520 1.58569 Alpha virt. eigenvalues -- 1.59026 1.59353 1.59545 1.59673 1.59912 Alpha virt. eigenvalues -- 1.60277 1.60639 1.60783 1.61050 1.61100 Alpha virt. eigenvalues -- 1.61450 1.61569 1.61882 1.62179 1.62379 Alpha virt. eigenvalues -- 1.62736 1.63047 1.63336 1.63577 1.63761 Alpha virt. eigenvalues -- 1.64103 1.64411 1.64591 1.64807 1.65262 Alpha virt. eigenvalues -- 1.65364 1.65875 1.65983 1.66495 1.66594 Alpha virt. eigenvalues -- 1.66941 1.67318 1.67464 1.67724 1.68149 Alpha virt. eigenvalues -- 1.68379 1.68648 1.68851 1.69255 1.69625 Alpha virt. eigenvalues -- 1.69847 1.70411 1.70875 1.71172 1.71393 Alpha virt. eigenvalues -- 1.71556 1.72036 1.72315 1.72776 1.72977 Alpha virt. eigenvalues -- 1.73470 1.73690 1.74063 1.74637 1.75082 Alpha virt. eigenvalues -- 1.75386 1.76017 1.76113 1.76267 1.76684 Alpha virt. eigenvalues -- 1.77018 1.77360 1.77745 1.78002 1.78341 Alpha virt. eigenvalues -- 1.78596 1.79135 1.79321 1.79586 1.79705 Alpha virt. eigenvalues -- 1.80483 1.80712 1.81008 1.81736 1.81839 Alpha virt. eigenvalues -- 1.82612 1.83181 1.83345 1.84319 1.84365 Alpha virt. eigenvalues -- 1.85307 1.85423 1.85722 1.86084 1.87358 Alpha virt. eigenvalues -- 1.87546 1.88164 1.88738 1.89057 1.89608 Alpha virt. eigenvalues -- 1.89784 1.90332 1.90939 1.91508 1.91717 Alpha virt. eigenvalues -- 1.92224 1.92566 1.92703 1.93160 1.93535 Alpha virt. eigenvalues -- 1.93867 1.94209 1.95286 1.95347 1.96137 Alpha virt. eigenvalues -- 1.96284 1.96553 1.97046 1.97292 1.97572 Alpha virt. eigenvalues -- 1.98099 1.99032 1.99179 1.99463 1.99835 Alpha virt. eigenvalues -- 2.00407 2.00841 2.00975 2.01605 2.02543 Alpha virt. eigenvalues -- 2.02699 2.03054 2.03556 2.03642 2.04125 Alpha virt. eigenvalues -- 2.04270 2.04500 2.05071 2.05205 2.05781 Alpha virt. eigenvalues -- 2.06089 2.06331 2.06567 2.06927 2.07405 Alpha virt. eigenvalues -- 2.07677 2.08108 2.08585 2.08997 2.09045 Alpha virt. eigenvalues -- 2.09506 2.09739 2.10322 2.10512 2.11012 Alpha virt. eigenvalues -- 2.11380 2.11537 2.12011 2.12462 2.12883 Alpha virt. eigenvalues -- 2.13271 2.13502 2.14174 2.14357 2.14423 Alpha virt. eigenvalues -- 2.15097 2.15203 2.15689 2.15992 2.16263 Alpha virt. eigenvalues -- 2.16805 2.17160 2.17313 2.17540 2.18323 Alpha virt. eigenvalues -- 2.18702 2.19163 2.19688 2.19713 2.21302 Alpha virt. eigenvalues -- 2.21520 2.21558 2.22082 2.22412 2.22769 Alpha virt. eigenvalues -- 2.23313 2.23715 2.23933 2.24141 2.24628 Alpha virt. eigenvalues -- 2.24919 2.25267 2.25581 2.25674 2.26356 Alpha virt. eigenvalues -- 2.27191 2.27290 2.27871 2.28515 2.29130 Alpha virt. eigenvalues -- 2.29563 2.29663 2.30288 2.30499 2.30830 Alpha virt. eigenvalues -- 2.31277 2.31862 2.32819 2.32904 2.33744 Alpha virt. eigenvalues -- 2.34204 2.34446 2.34888 2.36057 2.36658 Alpha virt. eigenvalues -- 2.37032 2.37424 2.37510 2.38286 2.38941 Alpha virt. eigenvalues -- 2.39314 2.39492 2.40378 2.40724 2.41009 Alpha virt. eigenvalues -- 2.41909 2.42455 2.42887 2.43565 2.44116 Alpha virt. eigenvalues -- 2.44713 2.45347 2.45551 2.45811 2.46095 Alpha virt. eigenvalues -- 2.46580 2.46895 2.47551 2.47710 2.47875 Alpha virt. eigenvalues -- 2.48289 2.48638 2.48752 2.49362 2.49835 Alpha virt. eigenvalues -- 2.49931 2.50766 2.50909 2.51612 2.51913 Alpha virt. eigenvalues -- 2.52086 2.52373 2.53098 2.53183 2.54077 Alpha virt. eigenvalues -- 2.54450 2.54971 2.55156 2.55533 2.56105 Alpha virt. eigenvalues -- 2.56618 2.56946 2.57299 2.57813 2.58003 Alpha virt. eigenvalues -- 2.58376 2.59003 2.59489 2.59723 2.60463 Alpha virt. eigenvalues -- 2.60800 2.61178 2.61702 2.62194 2.62554 Alpha virt. eigenvalues -- 2.63059 2.63555 2.63600 2.63893 2.64333 Alpha virt. eigenvalues -- 2.65047 2.65582 2.65773 2.66121 2.66198 Alpha virt. eigenvalues -- 2.66894 2.67003 2.67619 2.68152 2.68453 Alpha virt. eigenvalues -- 2.68934 2.69419 2.69771 2.70110 2.70347 Alpha virt. eigenvalues -- 2.70571 2.70976 2.71281 2.71833 2.72009 Alpha virt. eigenvalues -- 2.72195 2.72371 2.72646 2.73011 2.73226 Alpha virt. eigenvalues -- 2.73345 2.73841 2.74137 2.74303 2.74636 Alpha virt. eigenvalues -- 2.74769 2.75302 2.75747 2.75801 2.76265 Alpha virt. eigenvalues -- 2.76459 2.76792 2.77199 2.77386 2.77743 Alpha virt. eigenvalues -- 2.78058 2.78213 2.78423 2.78608 2.78823 Alpha virt. eigenvalues -- 2.79373 2.79807 2.80076 2.80625 2.80747 Alpha virt. eigenvalues -- 2.80942 2.81377 2.81424 2.81839 2.81949 Alpha virt. eigenvalues -- 2.82209 2.82747 2.82864 2.83324 2.83545 Alpha virt. eigenvalues -- 2.83748 2.83843 2.84131 2.84195 2.84829 Alpha virt. eigenvalues -- 2.84931 2.85372 2.85694 2.85992 2.86247 Alpha virt. eigenvalues -- 2.86354 2.86862 2.86901 2.87312 2.87381 Alpha virt. eigenvalues -- 2.87969 2.88136 2.88720 2.88986 2.89601 Alpha virt. eigenvalues -- 2.89968 2.90141 2.90642 2.90946 2.91102 Alpha virt. eigenvalues -- 2.91235 2.91908 2.92001 2.92525 2.92607 Alpha virt. eigenvalues -- 2.92671 2.92956 2.93101 2.93393 2.93862 Alpha virt. eigenvalues -- 2.94167 2.94344 2.94516 2.94789 2.94937 Alpha virt. eigenvalues -- 2.95301 2.95828 2.95989 2.96154 2.96357 Alpha virt. eigenvalues -- 2.96478 2.96674 2.97425 2.97555 2.97706 Alpha virt. eigenvalues -- 2.98146 2.98204 2.98613 2.98804 2.99202 Alpha virt. eigenvalues -- 2.99639 2.99705 3.00177 3.00349 3.00462 Alpha virt. eigenvalues -- 3.00777 3.01028 3.01227 3.01789 3.02079 Alpha virt. eigenvalues -- 3.02294 3.02435 3.02639 3.03057 3.03252 Alpha virt. eigenvalues -- 3.03598 3.03866 3.04113 3.04292 3.04647 Alpha virt. eigenvalues -- 3.05069 3.05266 3.05403 3.05478 3.05621 Alpha virt. eigenvalues -- 3.06181 3.06330 3.06407 3.06578 3.07222 Alpha virt. eigenvalues -- 3.07434 3.07690 3.07884 3.08026 3.08444 Alpha virt. eigenvalues -- 3.08505 3.08907 3.09327 3.09386 3.09831 Alpha virt. eigenvalues -- 3.09966 3.10653 3.10877 3.11036 3.11134 Alpha virt. eigenvalues -- 3.11323 3.11540 3.11920 3.12294 3.12488 Alpha virt. eigenvalues -- 3.12693 3.13122 3.13340 3.13691 3.13804 Alpha virt. eigenvalues -- 3.14383 3.14524 3.14770 3.14970 3.15143 Alpha virt. eigenvalues -- 3.15441 3.15672 3.15910 3.16108 3.16751 Alpha virt. eigenvalues -- 3.16813 3.17405 3.17563 3.17855 3.18232 Alpha virt. eigenvalues -- 3.18584 3.18842 3.19033 3.19365 3.19483 Alpha virt. eigenvalues -- 3.19859 3.20095 3.20357 3.20615 3.20773 Alpha virt. eigenvalues -- 3.21232 3.21539 3.21750 3.22014 3.22438 Alpha virt. eigenvalues -- 3.22654 3.23014 3.23331 3.23480 3.23652 Alpha virt. eigenvalues -- 3.23875 3.24074 3.24399 3.24579 3.25029 Alpha virt. eigenvalues -- 3.25260 3.25312 3.25699 3.25771 3.26137 Alpha virt. eigenvalues -- 3.26248 3.26545 3.27215 3.27360 3.27532 Alpha virt. eigenvalues -- 3.27795 3.28127 3.28258 3.28577 3.28731 Alpha virt. eigenvalues -- 3.29205 3.29363 3.29734 3.29925 3.30251 Alpha virt. eigenvalues -- 3.30550 3.30779 3.31175 3.31625 3.31804 Alpha virt. eigenvalues -- 3.32120 3.32273 3.32550 3.32595 3.32936 Alpha virt. eigenvalues -- 3.33141 3.33249 3.33573 3.33846 3.34029 Alpha virt. eigenvalues -- 3.34207 3.34562 3.34753 3.34951 3.35294 Alpha virt. eigenvalues -- 3.35461 3.35688 3.36034 3.36158 3.36429 Alpha virt. eigenvalues -- 3.36489 3.36724 3.36955 3.37323 3.37499 Alpha virt. eigenvalues -- 3.37885 3.38190 3.38404 3.38664 3.39063 Alpha virt. eigenvalues -- 3.39272 3.39678 3.40145 3.40285 3.40541 Alpha virt. eigenvalues -- 3.40739 3.40933 3.41170 3.41275 3.41789 Alpha virt. eigenvalues -- 3.41979 3.42321 3.42410 3.42989 3.43150 Alpha virt. eigenvalues -- 3.43378 3.43751 3.44121 3.44310 3.44537 Alpha virt. eigenvalues -- 3.44711 3.44841 3.45116 3.45430 3.45738 Alpha virt. eigenvalues -- 3.46185 3.46429 3.46557 3.46651 3.47067 Alpha virt. eigenvalues -- 3.47157 3.47567 3.47938 3.48166 3.48258 Alpha virt. eigenvalues -- 3.48417 3.48608 3.48775 3.49113 3.49296 Alpha virt. eigenvalues -- 3.49455 3.49716 3.50099 3.50460 3.50621 Alpha virt. eigenvalues -- 3.50837 3.51440 3.51568 3.51686 3.52118 Alpha virt. eigenvalues -- 3.52336 3.52802 3.53110 3.53259 3.53424 Alpha virt. eigenvalues -- 3.53861 3.54118 3.54494 3.54551 3.55200 Alpha virt. eigenvalues -- 3.55336 3.55895 3.56185 3.56285 3.56390 Alpha virt. eigenvalues -- 3.57204 3.57581 3.58090 3.58094 3.58478 Alpha virt. eigenvalues -- 3.58907 3.59043 3.59209 3.59600 3.60256 Alpha virt. eigenvalues -- 3.60448 3.60849 3.61070 3.61481 3.61814 Alpha virt. eigenvalues -- 3.61891 3.62333 3.62548 3.62918 3.63220 Alpha virt. eigenvalues -- 3.63475 3.63907 3.63981 3.64398 3.65121 Alpha virt. eigenvalues -- 3.65256 3.65469 3.65930 3.66138 3.66529 Alpha virt. eigenvalues -- 3.66988 3.67114 3.67238 3.67809 3.68033 Alpha virt. eigenvalues -- 3.68138 3.68399 3.68921 3.69417 3.69567 Alpha virt. eigenvalues -- 3.69860 3.69993 3.70190 3.70658 3.71203 Alpha virt. eigenvalues -- 3.71501 3.71616 3.71903 3.72148 3.72450 Alpha virt. eigenvalues -- 3.72963 3.73247 3.73595 3.73735 3.74196 Alpha virt. eigenvalues -- 3.74352 3.75146 3.75347 3.75640 3.76149 Alpha virt. eigenvalues -- 3.76903 3.77203 3.77445 3.77896 3.78361 Alpha virt. eigenvalues -- 3.78664 3.79307 3.79608 3.79961 3.80123 Alpha virt. eigenvalues -- 3.80225 3.80719 3.81147 3.81404 3.81661 Alpha virt. eigenvalues -- 3.82194 3.82540 3.82762 3.83437 3.83827 Alpha virt. eigenvalues -- 3.83908 3.84090 3.84352 3.84876 3.85038 Alpha virt. eigenvalues -- 3.85266 3.85991 3.86055 3.86237 3.86589 Alpha virt. eigenvalues -- 3.86738 3.87042 3.87395 3.87624 3.88260 Alpha virt. eigenvalues -- 3.88663 3.88815 3.88983 3.89276 3.89733 Alpha virt. eigenvalues -- 3.89906 3.90266 3.90388 3.90603 3.91119 Alpha virt. eigenvalues -- 3.91410 3.91689 3.92161 3.92311 3.92535 Alpha virt. eigenvalues -- 3.92827 3.92948 3.93428 3.93637 3.93780 Alpha virt. eigenvalues -- 3.93995 3.94400 3.94764 3.94991 3.95393 Alpha virt. eigenvalues -- 3.95824 3.96286 3.96515 3.96787 3.96963 Alpha virt. eigenvalues -- 3.97136 3.97494 3.98025 3.98380 3.98936 Alpha virt. eigenvalues -- 3.98968 3.99370 3.99653 3.99950 4.00058 Alpha virt. eigenvalues -- 4.00489 4.01113 4.01449 4.01710 4.02006 Alpha virt. eigenvalues -- 4.02076 4.02488 4.02648 4.03231 4.03388 Alpha virt. eigenvalues -- 4.03588 4.03981 4.04298 4.04779 4.05192 Alpha virt. eigenvalues -- 4.05337 4.05604 4.05740 4.06051 4.06580 Alpha virt. eigenvalues -- 4.06658 4.07018 4.07220 4.07580 4.07684 Alpha virt. eigenvalues -- 4.07849 4.08750 4.08835 4.09104 4.09150 Alpha virt. eigenvalues -- 4.09329 4.09801 4.09883 4.10359 4.10566 Alpha virt. eigenvalues -- 4.10746 4.11376 4.11670 4.12245 4.12292 Alpha virt. eigenvalues -- 4.12437 4.12553 4.13013 4.13338 4.13384 Alpha virt. eigenvalues -- 4.13582 4.13839 4.14102 4.14229 4.14543 Alpha virt. eigenvalues -- 4.14919 4.15239 4.15826 4.15880 4.16431 Alpha virt. eigenvalues -- 4.16610 4.16965 4.17204 4.17275 4.17676 Alpha virt. eigenvalues -- 4.17800 4.18169 4.18347 4.18928 4.19169 Alpha virt. eigenvalues -- 4.19368 4.19525 4.20025 4.20209 4.20339 Alpha virt. eigenvalues -- 4.20584 4.21103 4.21148 4.21497 4.21723 Alpha virt. eigenvalues -- 4.21865 4.22714 4.22862 4.23023 4.23252 Alpha virt. eigenvalues -- 4.23845 4.24699 4.25212 4.25563 4.25856 Alpha virt. eigenvalues -- 4.26065 4.26427 4.26690 4.27080 4.27877 Alpha virt. eigenvalues -- 4.28329 4.28686 4.28870 4.29209 4.29579 Alpha virt. eigenvalues -- 4.29864 4.30561 4.30682 4.31138 4.31817 Alpha virt. eigenvalues -- 4.31916 4.32136 4.32661 4.33210 4.33747 Alpha virt. eigenvalues -- 4.33758 4.34225 4.34706 4.35158 4.35689 Alpha virt. eigenvalues -- 4.35893 4.36238 4.36649 4.37129 4.37686 Alpha virt. eigenvalues -- 4.38124 4.38379 4.38615 4.39248 4.39326 Alpha virt. eigenvalues -- 4.40075 4.40183 4.41046 4.41372 4.41816 Alpha virt. eigenvalues -- 4.41912 4.42493 4.42721 4.43187 4.43469 Alpha virt. eigenvalues -- 4.44146 4.44519 4.44944 4.46025 4.46291 Alpha virt. eigenvalues -- 4.46749 4.47442 4.47601 4.47978 4.48079 Alpha virt. eigenvalues -- 4.48829 4.49162 4.49725 4.50216 4.50518 Alpha virt. eigenvalues -- 4.50587 4.50857 4.51783 4.52125 4.52301 Alpha virt. eigenvalues -- 4.52729 4.53148 4.53831 4.54273 4.54377 Alpha virt. eigenvalues -- 4.54519 4.54804 4.55166 4.55281 4.55962 Alpha virt. eigenvalues -- 4.56239 4.56609 4.56994 4.57276 4.57619 Alpha virt. eigenvalues -- 4.58114 4.58480 4.58841 4.59196 4.59439 Alpha virt. eigenvalues -- 4.59569 4.59933 4.60480 4.61138 4.61245 Alpha virt. eigenvalues -- 4.61809 4.62403 4.63035 4.63257 4.63550 Alpha virt. eigenvalues -- 4.63723 4.63973 4.64602 4.65276 4.65472 Alpha virt. eigenvalues -- 4.65604 4.65826 4.66127 4.66411 4.66851 Alpha virt. eigenvalues -- 4.67012 4.67399 4.67586 4.67985 4.68600 Alpha virt. eigenvalues -- 4.68785 4.68876 4.69512 4.70152 4.70611 Alpha virt. eigenvalues -- 4.70857 4.70971 4.71499 4.71934 4.72259 Alpha virt. eigenvalues -- 4.72637 4.73037 4.73410 4.73656 4.74036 Alpha virt. eigenvalues -- 4.74639 4.74703 4.75440 4.76130 4.76780 Alpha virt. eigenvalues -- 4.77276 4.77476 4.77606 4.78376 4.78579 Alpha virt. eigenvalues -- 4.78969 4.79470 4.80161 4.81041 4.81281 Alpha virt. eigenvalues -- 4.81358 4.82246 4.82474 4.82951 4.83502 Alpha virt. eigenvalues -- 4.83582 4.84707 4.85000 4.85161 4.85618 Alpha virt. eigenvalues -- 4.85789 4.86095 4.86629 4.87277 4.87806 Alpha virt. eigenvalues -- 4.88620 4.88746 4.89303 4.89959 4.90293 Alpha virt. eigenvalues -- 4.90957 4.91393 4.91535 4.91763 4.92929 Alpha virt. eigenvalues -- 4.93434 4.93541 4.93925 4.94041 4.94836 Alpha virt. eigenvalues -- 4.95221 4.95889 4.96104 4.97082 4.98428 Alpha virt. eigenvalues -- 4.99003 4.99585 4.99721 5.00086 5.00184 Alpha virt. eigenvalues -- 5.00672 5.01254 5.01577 5.02448 5.02470 Alpha virt. eigenvalues -- 5.03432 5.03897 5.04303 5.04417 5.04998 Alpha virt. eigenvalues -- 5.05400 5.05756 5.07010 5.07237 5.07781 Alpha virt. eigenvalues -- 5.08512 5.08575 5.08947 5.09213 5.09694 Alpha virt. eigenvalues -- 5.09863 5.10114 5.10385 5.10948 5.11202 Alpha virt. eigenvalues -- 5.11394 5.11550 5.11749 5.12142 5.12183 Alpha virt. eigenvalues -- 5.12515 5.12626 5.12877 5.13236 5.13497 Alpha virt. eigenvalues -- 5.13928 5.14068 5.14467 5.14536 5.15390 Alpha virt. eigenvalues -- 5.15725 5.16136 5.16578 5.16792 5.17657 Alpha virt. eigenvalues -- 5.17788 5.17974 5.18512 5.18806 5.19122 Alpha virt. eigenvalues -- 5.19467 5.19737 5.20103 5.20644 5.20918 Alpha virt. eigenvalues -- 5.21254 5.21303 5.21572 5.22180 5.22277 Alpha virt. eigenvalues -- 5.22792 5.22802 5.23669 5.23909 5.24278 Alpha virt. eigenvalues -- 5.24702 5.24990 5.25456 5.25521 5.26498 Alpha virt. eigenvalues -- 5.27052 5.27601 5.27948 5.28258 5.29151 Alpha virt. eigenvalues -- 5.29481 5.29845 5.30222 5.30768 5.31031 Alpha virt. eigenvalues -- 5.31101 5.31603 5.32076 5.32789 5.33506 Alpha virt. eigenvalues -- 5.33759 5.34211 5.34545 5.34898 5.35756 Alpha virt. eigenvalues -- 5.36119 5.37157 5.37755 5.38799 5.40080 Alpha virt. eigenvalues -- 5.40406 5.40744 5.41168 5.41882 5.42355 Alpha virt. eigenvalues -- 5.42581 5.43469 5.43859 5.45053 5.45372 Alpha virt. eigenvalues -- 5.45679 5.46076 5.46503 5.46767 5.47087 Alpha virt. eigenvalues -- 5.47519 5.47895 5.48504 5.48839 5.49072 Alpha virt. eigenvalues -- 5.49290 5.50053 5.50304 5.50571 5.51405 Alpha virt. eigenvalues -- 5.51775 5.52095 5.52321 5.52624 5.53297 Alpha virt. eigenvalues -- 5.54102 5.54830 5.54944 5.55178 5.55784 Alpha virt. eigenvalues -- 5.55949 5.56658 5.56927 5.57834 5.59062 Alpha virt. eigenvalues -- 5.59593 5.59733 5.60289 5.60906 5.62882 Alpha virt. eigenvalues -- 5.63474 5.64043 5.64346 5.65727 5.66113 Alpha virt. eigenvalues -- 5.66502 5.67799 5.68833 5.69921 5.70988 Alpha virt. eigenvalues -- 5.71813 5.73086 5.73982 5.74908 5.75249 Alpha virt. eigenvalues -- 5.76237 5.76714 5.77198 5.77574 5.79655 Alpha virt. eigenvalues -- 5.81033 5.83847 5.84497 5.85600 5.89534 Alpha virt. eigenvalues -- 5.92090 5.93348 5.94935 5.96122 5.96898 Alpha virt. eigenvalues -- 5.99330 5.99636 6.02567 6.05135 6.07651 Alpha virt. eigenvalues -- 6.08723 6.09748 6.11829 6.12328 6.16856 Alpha virt. eigenvalues -- 6.18940 6.21749 6.22770 6.24985 6.25120 Alpha virt. eigenvalues -- 6.27580 6.30335 6.31015 6.31300 6.31806 Alpha virt. eigenvalues -- 6.35595 6.38738 6.41133 6.42867 6.44560 Alpha virt. eigenvalues -- 6.47001 6.49549 6.50687 6.52738 6.53884 Alpha virt. eigenvalues -- 6.56726 6.60021 6.64030 6.64839 6.65870 Alpha virt. eigenvalues -- 6.67522 6.68185 6.68820 6.69858 6.71943 Alpha virt. eigenvalues -- 6.72491 6.74034 6.75115 6.75713 6.85449 Alpha virt. eigenvalues -- 6.86766 6.87297 6.90104 6.90372 6.92775 Alpha virt. eigenvalues -- 6.93893 6.96344 6.99060 6.99557 7.03203 Alpha virt. eigenvalues -- 7.03731 7.09922 7.13120 7.18529 7.21880 Alpha virt. eigenvalues -- 7.23192 7.29753 7.30559 7.36357 7.54244 Alpha virt. eigenvalues -- 21.91602 21.96235 22.02360 22.09745 22.19564 Alpha virt. eigenvalues -- 22.23522 22.26109 22.27510 22.35147 22.36557 Alpha virt. eigenvalues -- 22.37036 22.38229 22.38855 22.42219 22.43284 Alpha virt. eigenvalues -- 22.44111 22.44892 22.46539 22.48420 22.50219 Alpha virt. eigenvalues -- 22.61195 22.63052 22.67845 22.69198 22.70600 Alpha virt. eigenvalues -- 22.71126 22.73283 22.74327 22.76368 22.76632 Alpha virt. eigenvalues -- 22.79390 22.91087 22.92809 23.09391 23.12613 Alpha virt. eigenvalues -- 23.14756 31.66986 32.24673 42.30324 42.37561 Alpha virt. eigenvalues -- 42.44204 42.48039 42.52301 42.56525 42.66663 Alpha virt. eigenvalues -- 42.86879 106.67508 Condensed to atoms (all electrons): Mulliken charges: 1 1 Pd 0.327416 2 C 0.376115 3 O -0.317255 4 C -0.211457 5 C -0.183041 6 C 0.287288 7 C -0.248278 8 C -0.133147 9 H 0.246653 10 H 0.209639 11 C 0.373536 12 O -0.523572 13 O -0.451022 14 C -0.647952 15 H 0.199391 16 H 0.370407 17 C -0.113430 18 C -0.084413 19 H 0.254989 20 C -0.631737 21 H 0.231901 22 H 0.229078 23 H 0.214295 24 C -0.018169 25 C -0.139202 26 C -0.251473 27 C -0.196678 28 H 0.186998 29 C -0.240062 30 H 0.261565 31 C -0.092290 32 H 0.244483 33 H 0.253696 34 Na 0.742081 35 C -0.533159 36 H 0.186520 37 H 0.180112 38 H 0.199162 39 C -0.505987 40 H 0.190135 41 H 0.182179 42 H 0.173549 43 C -0.475343 44 H 0.306931 45 H 0.265281 46 C -0.339467 47 H 0.241897 48 H 0.201679 49 C 0.185428 50 O -0.291894 51 C -0.555270 52 H 0.191056 53 H 0.166127 54 H 0.182810 55 O -0.194178 56 C -0.103690 57 C -0.520164 58 C -0.450000 59 C -0.518455 60 H 0.184086 61 H 0.219532 62 H 0.211555 63 H 0.245154 64 H 0.219978 65 H 0.061416 66 H 0.209003 67 H 0.203575 68 H 0.203768 69 N -0.253053 70 C -0.195078 71 C 0.228264 72 H 0.287029 73 C -0.544818 74 O -0.478916 75 O -0.387135 76 H 0.233466 77 H 0.271189 78 C 0.064269 79 C -0.123101 80 C -0.148489 81 C -0.291045 82 H 0.158080 83 C -0.494807 84 H 0.258879 85 C 0.310026 86 H 0.214600 87 H 0.286510 88 O -0.346843 89 H 0.301296 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Pd 0.327416 2 C 0.376115 3 O 0.053152 4 C 0.035196 5 C 0.071948 6 C 0.287288 7 C -0.038639 8 C -0.133147 11 C 0.373536 12 O -0.523572 13 O -0.451022 14 C -0.448562 17 C -0.113430 18 C -0.084413 20 C 0.043537 24 C -0.018169 25 C 0.047796 26 C 0.010092 27 C 0.047805 29 C 0.013635 31 C -0.092290 34 Na 0.742081 35 C 0.032636 39 C 0.039876 43 C 0.096869 46 C 0.104109 49 C 0.185428 50 O -0.291894 51 C -0.015277 55 O -0.194178 56 C -0.103690 57 C 0.095009 58 C 0.076547 59 C 0.097890 69 N -0.253053 70 C 0.091951 71 C 0.228264 73 C -0.040164 74 O -0.478916 75 O -0.387135 78 C 0.064269 79 C 0.034978 80 C 0.110390 81 C -0.076445 83 C -0.208298 85 C 0.310026 88 O -0.045547 Electronic spatial extent (au): = 22702.9997 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1952 Y= 8.5723 Z= -1.5902 Tot= 8.9906 Quadrupole moment (field-independent basis, Debye-Ang): XX= -283.6412 YY= -279.7444 ZZ= -287.7641 XY= -16.4082 XZ= 1.2335 YZ= 7.3128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0754 YY= 3.9721 ZZ= -4.0475 XY= -16.4082 XZ= 1.2335 YZ= 7.3128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -216.3955 YYY= -2.6635 ZZZ= 88.9702 XYY= 34.2733 XXY= 101.2922 XXZ= 5.6803 XZZ= 42.2367 YZZ= 15.4593 YYZ= -52.3352 XYZ= -28.9776 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13258.7384 YYYY= -8603.2483 ZZZZ= -7731.3098 XXXY= -310.1756 XXXZ= 101.8989 YYYX= -505.3585 YYYZ= 66.1012 ZZZX= -157.1135 ZZZY= -79.9217 XXYY= -3892.6119 XXZZ= -3518.8374 YYZZ= -2957.3131 XXYZ= -21.0060 YYXZ= 41.0037 ZZXY= -11.8643 N-N= 7.380655417803D+03 E-N=-2.020628940149D+04 KE= 2.243455966322D+03 Unable to Open any file for archive entry. 1\1\GINC-EXP-7-43\SP\RMN15\def2TZVPP\C36H42N1Na1O8Pd1\GFERNAN\17-Sep-2 024\0\\# mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=re ad\\SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1\\0,1\Pd,0,-0.317156,-0.9 08622,0.688333\C,0,-2.755625,0.518991,0.845047\O,0,-1.983647,1.534753, 0.827475\C,0,2.695717,0.721676,4.363289\C,0,3.311609,0.203145,3.225503 \C,0,1.444408,0.867563,1.846808\C,0,0.841092,1.369498,3.013091\C,0,1.4 3112,1.308421,4.277126\H,0,3.205141,0.660398,5.328867\H,0,-0.156498,1. 81493,2.918679\C,0,2.707672,-1.711986,0.436982\O,0,1.481848,-1.602654, 0.058362\O,0,3.25934,-2.814685,0.48234\C,0,0.652719,1.050935,0.569775\ H,0,1.162868,0.664079,-0.317087\H,0,-0.809862,1.038906,0.723881\C,0,2. 719705,0.248933,1.954755\C,0,3.453747,-0.407576,0.768259\H,0,4.29376,- 0.254814,3.341734\C,0,4.91459,-0.758437,1.07448\H,0,5.472481,0.140215, 1.377273\H,0,5.376398,-1.172135,0.167819\H,0,4.990233,-1.52625,1.85535 8\C,0,3.462443,0.504936,-0.460804\C,0,3.213227,0.025502,-1.753881\C,0, 3.775869,1.860171,-0.312723\C,0,3.193696,0.89525,-2.842996\H,0,2.99239 9,-1.03457,-1.905254\C,0,3.763079,2.725528,-1.408297\H,0,3.999806,2.24 7695,0.686404\C,0,3.439683,2.26634,-2.690696\H,0,2.973937,0.510479,-3. 845724\H,0,3.994587,3.784924,-1.261808\Na,0,0.995698,-3.788123,0.01362 3\C,0,0.714823,1.825121,5.495251\H,0,0.10739,2.710906,5.259779\H,0,1.4 21858,2.092609,6.293267\H,0,0.032742,1.061629,5.902525\C,0,3.32477,3.2 09708,-3.85686\H,0,3.67481,2.745099,-4.790066\H,0,3.903392,4.129413,-3 .691287\H,0,2.272997,3.501873,-4.013528\C,0,0.430075,2.542198,0.271468 \H,0,-0.11445,3.07169,1.068409\H,0,1.422493,3.027078,0.205679\C,0,-0.9 10598,4.162332,-1.194561\H,0,-0.216239,4.927435,-0.806786\H,0,-1.75699 ,4.157501,-0.481753\C,0,-0.252294,2.808326,-1.04795\O,0,-0.273346,1.99 074,-1.948175\C,0,-1.367188,4.457049,-2.611511\H,0,-1.859764,5.436784, -2.679773\H,0,-2.068689,3.68574,-2.959888\H,0,-0.514198,4.448045,-3.30 5724\O,0,-4.073904,0.644936,0.781775\C,0,-4.7218,1.823463,0.22451\C,0, -4.514428,3.031702,1.129852\C,0,-4.201754,2.058361,-1.190449\C,0,-6.19 0174,1.424497,0.194687\H,0,-3.466174,3.35458,1.130848\H,0,-4.809184,2. 784514,2.160356\H,0,-5.147326,3.860482,0.779278\H,0,-4.715485,2.923023 ,-1.636145\H,0,-4.400588,1.178568,-1.822643\H,0,-3.120559,2.256271,-1. 192989\H,0,-6.549384,1.215239,1.212356\H,0,-6.325929,0.520546,-0.41698 \H,0,-6.793798,2.236873,-0.234364\N,0,-2.253332,-0.687651,0.925988\C,0 ,-3.002459,-1.908141,0.676247\C,0,-2.101846,-3.114814,0.964945\H,0,-3. 904829,-1.961258,1.304066\C,0,-3.410665,-2.042874,-0.81754\O,0,-0.8193 8,-2.840752,0.991207\O,0,-2.557233,-4.238748,1.028144\H,0,-4.028249,-1 .170462,-1.083943\H,0,-4.034316,-2.945743,-0.901398\C,0,-2.19692,-2.14 887,-1.706102\C,0,-1.515381,-1.002427,-2.138851\C,0,-1.614923,-3.39580 5,-1.979261\C,0,-0.278296,-1.082499,-2.777291\H,0,-1.933143,-0.00883,- 1.946452\C,0,-0.377798,-3.494603,-2.620348\H,0,-2.129664,-4.303267,-1. 649487\C,0,0.30642,-2.331526,-3.001628\H,0,0.242792,-0.161159,-3.05250 9\H,0,0.062804,-4.466036,-2.864025\O,0,1.526185,-2.469521,-3.579433\H, 0,1.877434,-1.596594,-3.807564\\Version=ES64L-G16RevC.01\State=1-A\HF= -2342.1912899\RMSD=4.093e-09\Dipole=-0.8636576,3.3726,-0.6256152\Quadr upole=0.0560579,2.9531934,-3.0092513,-12.1991086,0.9170684,5.4368588\P G=C01 [X(C36H42N1Na1O8Pd1)]\\@ The archive entry for this job was punched. IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 1 days 2 hours 22 minutes 38.5 seconds. Elapsed time: 0 days 1 hours 12 minutes 48.5 seconds. File lengths (MBytes): RWF= 2796 Int= 0 D2E= 0 Chk= 289 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 17 14:25:09 2024.