Entering Gaussian System, Link 0=/opt/acooksy/g16B01/g16/g16 Input=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoZ_09-Ru2_TS.gjf Output=/home/acooksy/cooksy/doug_zip-butene/mn15_ccpvtz/exoZ_09-Ru2_TS.log Initial command: /opt/acooksy/g16B01/g16/l1.exe "/scratch/acooksy/gxx.13104/Gau-13108.inp" -scrdir="/scratch/acooksy/gxx.13104/" Entering Link 1 = /opt/acooksy/g16B01/g16/l1.exe PID= 13109. Copyright (c) 1988-2017, 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 13-May-2020 ****************************************** %mem=400MW %nprocshared=4 Will use up to 4 processors via shared memory. ----------------------------------------- # mn15/genecp scrf=(cpcm,solvent=acetone) ----------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2101,72=19,74=-73/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ------------------ "gu430t-guf37.log" ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Ru 0.16845 -0.02476 2.11662 P -0.88405 1.03373 0.16678 C -0.41482 2.88058 0.05384 C 0.9804 3.03813 -0.5715 C -1.41046 3.82178 -0.64014 C -2.61844 0.98717 -0.59042 C -3.73033 1.62883 0.2665 C -3.00957 -0.40924 -1.08933 C 0.0949 0.19286 -1.14794 N 0.97574 -0.73584 -0.78486 C 1.55746 -1.218 -1.93015 C 1.01196 -0.55996 -3.01284 N 0.08674 0.33412 -2.51503 C 2.61711 -2.29187 -1.87839 C 2.01219 -3.56074 -1.24613 C 3.12412 -2.60705 -3.2919 C 3.78536 -1.79949 -1.00192 C -0.74737 1.1908 -3.34469 C 1.01506 1.2182 3.6862 C 1.55037 1.68353 2.43922 C 2.2771 0.62751 1.82376 C 2.21923 -0.50518 2.71508 C 1.48108 -0.1303 3.87396 H -0.37354 3.18161 1.11221 H 1.33857 4.0701 -0.41991 H 0.93937 2.84881 -1.65583 H 1.72008 2.34384 -0.14995 H -1.52808 3.59663 -1.71127 H -1.01948 4.85051 -0.56773 H -2.40573 3.80786 -0.17783 H -2.47973 1.62582 -1.47374 H -3.34512 2.32772 1.02525 H -4.31953 0.86445 0.78911 H -4.41723 2.19093 -0.38634 H -2.26076 -0.82917 -1.77893 H -3.13921 -1.11893 -0.25771 H -3.97437 -0.34646 -1.62034 H 1.1991 -0.63857 -4.07946 H 1.17921 -3.94482 -1.8583 H 2.78057 -4.34783 -1.16858 H 1.63074 -3.34141 -0.23509 H 2.30418 -2.97019 -3.93401 H 3.56843 -1.71339 -3.76137 H 3.89648 -3.39118 -3.24839 H 4.56015 -2.58051 -0.92944 H 4.24345 -0.89237 -1.43081 H 3.42752 -1.56463 0.01411 H -1.77367 0.79644 -3.41131 H -0.77102 2.20742 -2.93278 H -0.31322 1.23197 -4.35259 H 0.42155 1.79995 4.38699 H 1.39511 2.6745 2.02708 H 2.76549 0.64511 0.85437 H 2.6567 -1.48344 2.52514 H 1.25526 -0.76862 4.72485 C -0.93431 -2.37389 1.56085 C -0.89426 -1.73514 2.91864 C -1.69343 -0.65801 3.31082 H -0.59652 -3.42101 1.59453 H -1.91492 -2.30047 1.07169 H -0.24928 -2.21283 3.65996 H -1.53551 -0.32361 4.34186 H -0.19823 -1.87251 0.86167 C -3.04998 -0.31959 2.76168 H -3.2354 0.76251 2.78538 H -3.8251 -0.8019 3.38689 H -3.17655 -0.67051 1.73185 Stoichiometry C23H40N2PRu(1+) Framework group C1[X(C23H40N2PRu)] Deg. of freedom 195 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 44 0 -1.205662 -1.211726 0.104031 2 15 0 -0.767810 1.204290 0.138464 3 6 0 -1.149096 1.944771 1.856051 4 6 0 0.020189 1.685037 2.819284 5 6 0 -1.557640 3.424164 1.913224 6 6 0 -1.151064 2.636772 -1.038285 7 6 0 -2.647271 2.984023 -1.190282 8 6 0 -0.453058 2.490880 -2.395985 9 6 0 1.069732 1.139081 0.024228 10 7 0 1.653336 -0.048303 -0.116141 11 6 0 3.006188 0.167255 -0.192978 12 6 0 3.243279 1.522609 -0.094929 13 7 0 2.015467 2.136159 0.043867 14 6 0 3.974487 -0.979830 -0.352098 15 6 0 3.672313 -1.708846 -1.676080 16 6 0 5.417913 -0.459436 -0.363466 17 6 0 3.782451 -1.962290 0.819789 18 6 0 1.829112 3.576978 0.129170 19 6 0 -2.379384 -2.112690 1.696486 20 6 0 -1.348651 -1.331291 2.317006 21 6 0 -0.080534 -1.837995 1.920484 22 6 0 -0.324315 -2.971974 1.062884 23 6 0 -1.731570 -3.164926 0.958916 24 1 0 -2.022741 1.358234 2.180346 25 1 0 -0.297756 1.901676 3.852827 26 1 0 0.869300 2.344604 2.579953 27 1 0 0.390924 0.651866 2.774819 28 1 0 -0.746527 4.098700 1.598687 29 1 0 -1.797935 3.674737 2.960068 30 1 0 -2.442259 3.647544 1.303281 31 1 0 -0.674909 3.475226 -0.511365 32 1 0 -3.266368 2.610418 -0.359806 33 1 0 -3.057790 2.571702 -2.120886 34 1 0 -2.766918 4.078632 -1.229078 35 1 0 0.632551 2.338992 -2.291132 36 1 0 -0.858333 1.646978 -2.975327 37 1 0 -0.620241 3.405982 -2.988769 38 1 0 4.162076 2.101071 -0.103621 39 1 0 3.812774 -1.033384 -2.536402 40 1 0 4.348306 -2.571809 -1.795488 41 1 0 2.631879 -2.073857 -1.684540 42 1 0 5.579405 0.239542 -1.201211 43 1 0 5.658614 0.060356 0.579037 44 1 0 6.119986 -1.300136 -0.480176 45 1 0 4.463336 -2.822300 0.708811 46 1 0 3.995638 -1.470674 1.783913 47 1 0 2.745306 -2.335799 0.838552 48 1 0 1.465478 3.984596 -0.827323 49 1 0 1.114702 3.818359 0.926092 50 1 0 2.794291 4.040922 0.372560 51 1 0 -3.450818 -1.972355 1.815457 52 1 0 -1.519592 -0.475072 2.960163 53 1 0 0.895520 -1.441324 2.182234 54 1 0 0.440476 -3.569434 0.570358 55 1 0 -2.232130 -3.933879 0.375303 56 6 0 -0.485788 -1.406134 -2.442998 57 6 0 -1.712696 -2.025788 -1.839726 58 6 0 -2.864881 -1.318472 -1.486359 59 1 0 0.086407 -2.134455 -3.037847 60 1 0 -0.696658 -0.505360 -3.034933 61 1 0 -1.714383 -3.115206 -1.756611 62 1 0 -3.667039 -1.933498 -1.064364 63 1 0 0.238820 -1.085718 -1.634103 64 6 0 -3.343217 -0.040424 -2.114138 65 1 0 -3.887127 0.583598 -1.392576 66 1 0 -4.042468 -0.280179 -2.937475 67 1 0 -2.518143 0.548474 -2.529054 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1974265 0.1601316 0.1254930 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 44 16 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 11.5005900 209.78649300 0.00000000 2 5.0685750 30.21430700 0.00000000 P - G 2 10.5326340 48.75124400 0.00000000 2 10.1920100 97.49652900 0.00000000 2 4.7348920 7.86018800 0.00000000 2 4.5090650 15.32975100 0.00000000 D - G 2 8.8779770 26.96750600 0.00000000 2 8.7661220 40.43230300 0.00000000 2 3.1701960 3.34075800 0.00000000 2 3.2288510 5.25635200 0.00000000 F - G 2 7.8202490 -8.84752500 0.00000000 2 7.8396470 -11.83551800 0.00000000 2 15 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 6 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 1 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 1 No pseudopotential on this center. 67 1 No pseudopotential on this center. ====================================================================================================== There are 1628 symmetry adapted cartesian basis functions of A symmetry. There are 1432 symmetry adapted basis functions of A symmetry. 1432 basis functions, 2329 primitive gaussians, 1628 cartesian basis functions 111 alpha electrons 111 beta electrons nuclear repulsion energy 3326.4751332010 Hartrees. NAtoms= 67 NActive= 67 NUniq= 67 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 : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 67. 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 137550 NPrTT= 514973 LenC2= 118153 LenP2D= 291272. LDataN: DoStor=T MaxTD1= 8 Len= 415 NBasis= 1432 RedAO= T EigKep= 5.39D-05 NBF= 1432 NBsUse= 1432 1.00D-06 EigRej= -1.00D+00 NBFU= 1432 Defaulting to unpruned grid for atomic number 44. ExpMin= 1.20D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 44. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 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. 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. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Defaulting to unpruned grid for atomic number 44. Inv3: Mode=1 IEnd= 41270043. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 3701 947. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3709 3426. Error on total polarization charges = 0.01789 SCF Done: E(RMN15) = -1444.68575276 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0540 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -76.21667 -14.18446 -14.10908 -10.12770 -10.10698 Alpha occ. eigenvalues -- -10.10398 -10.10186 -10.10073 -10.09867 -10.09425 Alpha occ. eigenvalues -- -10.09208 -10.09144 -10.09005 -10.08947 -10.08382 Alpha occ. eigenvalues -- -10.08211 -10.07785 -10.07531 -10.06152 -10.06151 Alpha occ. eigenvalues -- -10.05911 -10.05888 -10.05606 -10.04491 -10.04470 Alpha occ. eigenvalues -- -10.04425 -6.43284 -4.79634 -4.79462 -4.79069 Alpha occ. eigenvalues -- -2.96559 -1.86853 -1.84714 -1.84083 -1.07869 Alpha occ. eigenvalues -- -0.95996 -0.94934 -0.87730 -0.87318 -0.86843 Alpha occ. eigenvalues -- -0.84590 -0.80372 -0.79264 -0.79092 -0.78730 Alpha occ. eigenvalues -- -0.77091 -0.74850 -0.74002 -0.73389 -0.73052 Alpha occ. eigenvalues -- -0.72187 -0.71000 -0.66702 -0.64728 -0.63102 Alpha occ. eigenvalues -- -0.62007 -0.61724 -0.60871 -0.60689 -0.59437 Alpha occ. eigenvalues -- -0.57296 -0.55452 -0.54937 -0.54652 -0.52856 Alpha occ. eigenvalues -- -0.51651 -0.50642 -0.50237 -0.49972 -0.49466 Alpha occ. eigenvalues -- -0.49097 -0.48655 -0.48048 -0.47806 -0.47654 Alpha occ. eigenvalues -- -0.46807 -0.46571 -0.46268 -0.46131 -0.45713 Alpha occ. eigenvalues -- -0.45579 -0.45213 -0.45092 -0.44779 -0.44699 Alpha occ. eigenvalues -- -0.44334 -0.43708 -0.42889 -0.42653 -0.42189 Alpha occ. eigenvalues -- -0.41796 -0.40962 -0.40556 -0.40232 -0.39843 Alpha occ. eigenvalues -- -0.39400 -0.38955 -0.37669 -0.37572 -0.37345 Alpha occ. eigenvalues -- -0.36264 -0.35698 -0.35303 -0.34650 -0.33404 Alpha occ. eigenvalues -- -0.32600 -0.32089 -0.29181 -0.28115 -0.27632 Alpha occ. eigenvalues -- -0.26374 Alpha virt. eigenvalues -- -0.07404 -0.02562 -0.00742 0.01466 0.01948 Alpha virt. eigenvalues -- 0.02436 0.02673 0.02941 0.03645 0.04940 Alpha virt. eigenvalues -- 0.05278 0.05732 0.05962 0.06013 0.06328 Alpha virt. eigenvalues -- 0.06627 0.06964 0.07107 0.08207 0.08558 Alpha virt. eigenvalues -- 0.08902 0.09118 0.09491 0.09916 0.10323 Alpha virt. eigenvalues -- 0.10626 0.10706 0.11454 0.11581 0.11783 Alpha virt. eigenvalues -- 0.12374 0.12500 0.12988 0.13250 0.13538 Alpha virt. eigenvalues -- 0.13825 0.13980 0.14129 0.14451 0.15019 Alpha virt. eigenvalues -- 0.15235 0.15481 0.15717 0.16317 0.16465 Alpha virt. eigenvalues -- 0.16621 0.17376 0.17501 0.17693 0.17790 Alpha virt. eigenvalues -- 0.18112 0.18218 0.18552 0.18702 0.19069 Alpha virt. eigenvalues -- 0.19201 0.19435 0.19705 0.19853 0.20110 Alpha virt. eigenvalues -- 0.20384 0.20606 0.20817 0.21274 0.21804 Alpha virt. eigenvalues -- 0.21919 0.22505 0.22864 0.23192 0.23799 Alpha virt. eigenvalues -- 0.23983 0.24295 0.24557 0.25076 0.25342 Alpha virt. eigenvalues -- 0.25689 0.26205 0.26849 0.27055 0.27489 Alpha virt. eigenvalues -- 0.28108 0.28215 0.28696 0.29197 0.29364 Alpha virt. eigenvalues -- 0.30123 0.30253 0.30735 0.31193 0.31556 Alpha virt. eigenvalues -- 0.31563 0.32090 0.32304 0.32475 0.32951 Alpha virt. eigenvalues -- 0.33084 0.33511 0.33768 0.33992 0.34767 Alpha virt. eigenvalues -- 0.35252 0.35385 0.36081 0.36249 0.36748 Alpha virt. eigenvalues -- 0.37115 0.37467 0.37534 0.37723 0.38334 Alpha virt. eigenvalues -- 0.38731 0.39109 0.39302 0.39548 0.39961 Alpha virt. eigenvalues -- 0.40262 0.40561 0.40994 0.41727 0.42044 Alpha virt. eigenvalues -- 0.42289 0.42494 0.42845 0.43139 0.43607 Alpha virt. eigenvalues -- 0.44069 0.44147 0.44495 0.45020 0.45320 Alpha virt. eigenvalues -- 0.45920 0.46163 0.46369 0.46737 0.46916 Alpha virt. eigenvalues -- 0.47539 0.47666 0.48499 0.48689 0.48809 Alpha virt. eigenvalues -- 0.49161 0.49364 0.49551 0.49877 0.50084 Alpha virt. eigenvalues -- 0.50313 0.50568 0.50754 0.51068 0.51108 Alpha virt. eigenvalues -- 0.51341 0.51718 0.51962 0.52039 0.52518 Alpha virt. eigenvalues -- 0.52664 0.53119 0.53163 0.53361 0.53646 Alpha virt. eigenvalues -- 0.54023 0.54161 0.54270 0.54799 0.55126 Alpha virt. eigenvalues -- 0.55301 0.55457 0.55585 0.55865 0.56242 Alpha virt. eigenvalues -- 0.56489 0.56565 0.56985 0.57214 0.57701 Alpha virt. eigenvalues -- 0.57893 0.58083 0.58591 0.58729 0.59020 Alpha virt. eigenvalues -- 0.59253 0.59768 0.59995 0.60126 0.60646 Alpha virt. eigenvalues -- 0.60841 0.60967 0.61704 0.61775 0.61988 Alpha virt. eigenvalues -- 0.62321 0.62950 0.64041 0.64221 0.64458 Alpha virt. eigenvalues -- 0.64495 0.64637 0.65028 0.65666 0.65926 Alpha virt. eigenvalues -- 0.65968 0.66868 0.67312 0.67796 0.68054 Alpha virt. eigenvalues -- 0.68441 0.69098 0.69885 0.70181 0.70636 Alpha virt. eigenvalues -- 0.71114 0.71253 0.71891 0.72229 0.72618 Alpha virt. eigenvalues -- 0.72934 0.73441 0.73652 0.73767 0.74566 Alpha virt. eigenvalues -- 0.75376 0.75580 0.76060 0.76498 0.76985 Alpha virt. eigenvalues -- 0.77137 0.77420 0.78184 0.78642 0.79306 Alpha virt. eigenvalues -- 0.79849 0.80344 0.80857 0.81328 0.82102 Alpha virt. eigenvalues -- 0.82506 0.82610 0.83005 0.83931 0.84482 Alpha virt. eigenvalues -- 0.84853 0.85303 0.85532 0.85748 0.86155 Alpha virt. eigenvalues -- 0.86616 0.87244 0.87958 0.88569 0.88774 Alpha virt. eigenvalues -- 0.89334 0.89444 0.89812 0.90511 0.90720 Alpha virt. eigenvalues -- 0.91265 0.91333 0.91958 0.92268 0.92690 Alpha virt. eigenvalues -- 0.92792 0.93164 0.93895 0.94371 0.94831 Alpha virt. eigenvalues -- 0.95035 0.95493 0.95705 0.96221 0.96496 Alpha virt. eigenvalues -- 0.96894 0.97342 0.97471 0.97972 0.98278 Alpha virt. eigenvalues -- 0.98619 0.99170 0.99298 0.99631 0.99942 Alpha virt. eigenvalues -- 1.00222 1.00632 1.00995 1.01549 1.01882 Alpha virt. eigenvalues -- 1.02143 1.02588 1.03190 1.03297 1.03788 Alpha virt. eigenvalues -- 1.04024 1.04125 1.04405 1.04841 1.04936 Alpha virt. eigenvalues -- 1.05751 1.06169 1.06395 1.06707 1.07224 Alpha virt. eigenvalues -- 1.07410 1.07976 1.08182 1.08505 1.08824 Alpha virt. eigenvalues -- 1.09372 1.09934 1.10133 1.10467 1.10806 Alpha virt. eigenvalues -- 1.11095 1.11284 1.11761 1.12204 1.12900 Alpha virt. eigenvalues -- 1.13576 1.13746 1.13994 1.14511 1.14650 Alpha virt. eigenvalues -- 1.14782 1.14876 1.15171 1.15854 1.16060 Alpha virt. eigenvalues -- 1.16403 1.16843 1.17210 1.17346 1.17722 Alpha virt. eigenvalues -- 1.17780 1.18569 1.18831 1.19070 1.19550 Alpha virt. eigenvalues -- 1.19686 1.20071 1.20583 1.20794 1.21138 Alpha virt. eigenvalues -- 1.21390 1.21793 1.22210 1.22466 1.22948 Alpha virt. eigenvalues -- 1.23270 1.23799 1.24062 1.24102 1.24443 Alpha virt. eigenvalues -- 1.24622 1.24999 1.25131 1.25705 1.26176 Alpha virt. eigenvalues -- 1.26577 1.26898 1.27136 1.27396 1.27617 Alpha virt. eigenvalues -- 1.27962 1.28328 1.28496 1.28957 1.29063 Alpha virt. eigenvalues -- 1.29770 1.29980 1.30045 1.30270 1.30688 Alpha virt. eigenvalues -- 1.30898 1.31095 1.31217 1.31675 1.32485 Alpha virt. eigenvalues -- 1.32592 1.32985 1.33599 1.34138 1.34224 Alpha virt. eigenvalues -- 1.34509 1.34601 1.34929 1.35090 1.35259 Alpha virt. eigenvalues -- 1.35656 1.36192 1.36317 1.36875 1.37019 Alpha virt. eigenvalues -- 1.37247 1.37685 1.38244 1.38372 1.38596 Alpha virt. eigenvalues -- 1.39333 1.39600 1.40347 1.40460 1.40761 Alpha virt. eigenvalues -- 1.41219 1.41370 1.41665 1.42249 1.42598 Alpha virt. eigenvalues -- 1.43196 1.43845 1.43981 1.44298 1.44396 Alpha virt. eigenvalues -- 1.44817 1.45364 1.45516 1.46120 1.46577 Alpha virt. eigenvalues -- 1.47200 1.47517 1.47921 1.47956 1.48566 Alpha virt. eigenvalues -- 1.48815 1.49160 1.49854 1.50156 1.50387 Alpha virt. eigenvalues -- 1.50946 1.51486 1.51727 1.52184 1.52627 Alpha virt. eigenvalues -- 1.53005 1.53184 1.53476 1.53918 1.54189 Alpha virt. eigenvalues -- 1.54998 1.55571 1.55979 1.56369 1.56479 Alpha virt. eigenvalues -- 1.56852 1.57175 1.57773 1.58328 1.58662 Alpha virt. eigenvalues -- 1.59054 1.59180 1.59659 1.60079 1.60484 Alpha virt. eigenvalues -- 1.60803 1.60968 1.61049 1.61989 1.62348 Alpha virt. eigenvalues -- 1.62968 1.63325 1.63634 1.64455 1.64698 Alpha virt. eigenvalues -- 1.65015 1.65109 1.65342 1.66143 1.66970 Alpha virt. eigenvalues -- 1.67393 1.67831 1.68670 1.68836 1.69273 Alpha virt. eigenvalues -- 1.69669 1.70717 1.70860 1.71017 1.71537 Alpha virt. eigenvalues -- 1.71836 1.72510 1.73104 1.74543 1.75133 Alpha virt. eigenvalues -- 1.75764 1.76439 1.76939 1.77111 1.77527 Alpha virt. eigenvalues -- 1.78364 1.79519 1.79865 1.80359 1.80990 Alpha virt. eigenvalues -- 1.81183 1.81781 1.82391 1.83192 1.83498 Alpha virt. eigenvalues -- 1.84536 1.85027 1.86350 1.87066 1.87457 Alpha virt. eigenvalues -- 1.87929 1.89725 1.90772 1.91039 1.91524 Alpha virt. eigenvalues -- 1.93297 1.94267 1.95257 1.95624 1.96522 Alpha virt. eigenvalues -- 1.97413 1.98639 1.99867 2.00670 2.01240 Alpha virt. eigenvalues -- 2.01838 2.02303 2.04263 2.05831 2.07035 Alpha virt. eigenvalues -- 2.07913 2.08854 2.10668 2.12102 2.14091 Alpha virt. eigenvalues -- 2.15685 2.16696 2.16972 2.18294 2.20293 Alpha virt. eigenvalues -- 2.23524 2.24687 2.25023 2.25374 2.26572 Alpha virt. eigenvalues -- 2.27076 2.27637 2.28022 2.28609 2.29564 Alpha virt. eigenvalues -- 2.30408 2.31221 2.32538 2.33412 2.33536 Alpha virt. eigenvalues -- 2.34243 2.34900 2.35329 2.36071 2.37061 Alpha virt. eigenvalues -- 2.37342 2.38041 2.38378 2.39559 2.40016 Alpha virt. eigenvalues -- 2.40336 2.40474 2.40997 2.42266 2.43144 Alpha virt. eigenvalues -- 2.43546 2.43756 2.43966 2.44714 2.45371 Alpha virt. eigenvalues -- 2.46162 2.46392 2.47335 2.47636 2.48582 Alpha virt. eigenvalues -- 2.49518 2.49704 2.50620 2.51457 2.51887 Alpha virt. eigenvalues -- 2.51910 2.52769 2.53007 2.53263 2.54436 Alpha virt. eigenvalues -- 2.54691 2.54983 2.55156 2.55960 2.56307 Alpha virt. eigenvalues -- 2.56517 2.56786 2.57193 2.57603 2.57837 Alpha virt. eigenvalues -- 2.58403 2.58925 2.58978 2.59337 2.60000 Alpha virt. eigenvalues -- 2.60418 2.60622 2.61306 2.62039 2.62529 Alpha virt. eigenvalues -- 2.63066 2.63415 2.63868 2.63995 2.64309 Alpha virt. eigenvalues -- 2.64579 2.65176 2.65494 2.66048 2.66346 Alpha virt. eigenvalues -- 2.66524 2.66608 2.66956 2.68079 2.68146 Alpha virt. eigenvalues -- 2.68360 2.69027 2.69695 2.70060 2.70426 Alpha virt. eigenvalues -- 2.70830 2.71056 2.71553 2.71996 2.72296 Alpha virt. eigenvalues -- 2.72523 2.72877 2.73111 2.73356 2.73857 Alpha virt. eigenvalues -- 2.74345 2.74493 2.74834 2.75084 2.75392 Alpha virt. eigenvalues -- 2.75622 2.76035 2.76488 2.76841 2.77145 Alpha virt. eigenvalues -- 2.77486 2.77931 2.78242 2.78557 2.78849 Alpha virt. eigenvalues -- 2.79193 2.79679 2.80316 2.80593 2.81143 Alpha virt. eigenvalues -- 2.81281 2.81657 2.81871 2.82171 2.83145 Alpha virt. eigenvalues -- 2.83449 2.83795 2.84229 2.84373 2.84659 Alpha virt. eigenvalues -- 2.85111 2.85646 2.85881 2.86283 2.86857 Alpha virt. eigenvalues -- 2.87502 2.87613 2.87992 2.88229 2.88485 Alpha virt. eigenvalues -- 2.88941 2.89382 2.89870 2.89978 2.90343 Alpha virt. eigenvalues -- 2.90783 2.90800 2.91602 2.91899 2.92377 Alpha virt. eigenvalues -- 2.92524 2.92905 2.93234 2.93648 2.94295 Alpha virt. eigenvalues -- 2.94607 2.94956 2.94961 2.95716 2.95844 Alpha virt. eigenvalues -- 2.96284 2.96640 2.96941 2.97243 2.97397 Alpha virt. eigenvalues -- 2.97708 2.97933 2.98295 2.98574 2.99191 Alpha virt. eigenvalues -- 2.99700 2.99841 2.99865 3.00370 3.00540 Alpha virt. eigenvalues -- 3.00867 3.01089 3.01487 3.01733 3.01845 Alpha virt. eigenvalues -- 3.02146 3.02594 3.02986 3.03092 3.03492 Alpha virt. eigenvalues -- 3.03954 3.04420 3.04517 3.04937 3.05072 Alpha virt. eigenvalues -- 3.05162 3.05692 3.05863 3.05962 3.06506 Alpha virt. eigenvalues -- 3.06881 3.07077 3.07426 3.07789 3.08262 Alpha virt. eigenvalues -- 3.08599 3.08708 3.09075 3.09373 3.09844 Alpha virt. eigenvalues -- 3.09987 3.10426 3.10877 3.11484 3.11652 Alpha virt. eigenvalues -- 3.12267 3.12540 3.12929 3.13426 3.13447 Alpha virt. eigenvalues -- 3.14014 3.14153 3.14533 3.14856 3.15224 Alpha virt. eigenvalues -- 3.15597 3.15791 3.16041 3.16687 3.17077 Alpha virt. eigenvalues -- 3.17576 3.17728 3.18055 3.18505 3.18904 Alpha virt. eigenvalues -- 3.19863 3.20043 3.20264 3.20718 3.21231 Alpha virt. eigenvalues -- 3.21452 3.22251 3.22306 3.23299 3.23423 Alpha virt. eigenvalues -- 3.23845 3.24122 3.24248 3.24704 3.24955 Alpha virt. eigenvalues -- 3.25304 3.25815 3.26092 3.26459 3.26799 Alpha virt. eigenvalues -- 3.27426 3.27785 3.28197 3.28255 3.28571 Alpha virt. eigenvalues -- 3.28877 3.29421 3.29775 3.29898 3.30057 Alpha virt. eigenvalues -- 3.30596 3.30740 3.30782 3.31305 3.31739 Alpha virt. eigenvalues -- 3.32356 3.32607 3.32729 3.33229 3.33595 Alpha virt. eigenvalues -- 3.33694 3.33935 3.34332 3.34896 3.35187 Alpha virt. eigenvalues -- 3.35547 3.35804 3.36196 3.36546 3.37060 Alpha virt. eigenvalues -- 3.37290 3.37610 3.37970 3.38235 3.38405 Alpha virt. eigenvalues -- 3.38712 3.39316 3.39471 3.39895 3.39955 Alpha virt. eigenvalues -- 3.40523 3.40793 3.41206 3.41557 3.41963 Alpha virt. eigenvalues -- 3.42025 3.42381 3.42546 3.42836 3.43707 Alpha virt. eigenvalues -- 3.43966 3.44168 3.44287 3.44578 3.44986 Alpha virt. eigenvalues -- 3.45332 3.45473 3.45767 3.46159 3.46693 Alpha virt. eigenvalues -- 3.46861 3.47419 3.48201 3.48581 3.48987 Alpha virt. eigenvalues -- 3.49282 3.49782 3.50007 3.50376 3.50413 Alpha virt. eigenvalues -- 3.50889 3.51130 3.51460 3.51866 3.51947 Alpha virt. eigenvalues -- 3.52402 3.52912 3.53484 3.53991 3.54252 Alpha virt. eigenvalues -- 3.54522 3.55727 3.55842 3.56162 3.56346 Alpha virt. eigenvalues -- 3.56935 3.57270 3.57808 3.58021 3.58605 Alpha virt. eigenvalues -- 3.59185 3.59701 3.59936 3.60567 3.61093 Alpha virt. eigenvalues -- 3.61200 3.61533 3.62089 3.62445 3.62868 Alpha virt. eigenvalues -- 3.62960 3.63453 3.64598 3.64795 3.65217 Alpha virt. eigenvalues -- 3.66040 3.66318 3.66746 3.67141 3.67860 Alpha virt. eigenvalues -- 3.68225 3.68846 3.69314 3.69840 3.70183 Alpha virt. eigenvalues -- 3.70731 3.70901 3.71705 3.71891 3.72155 Alpha virt. eigenvalues -- 3.73326 3.73672 3.73912 3.74705 3.75053 Alpha virt. eigenvalues -- 3.75348 3.75566 3.76253 3.76861 3.77171 Alpha virt. eigenvalues -- 3.77402 3.78136 3.78343 3.78998 3.79562 Alpha virt. eigenvalues -- 3.79924 3.80022 3.80331 3.81007 3.81731 Alpha virt. eigenvalues -- 3.82169 3.82427 3.82834 3.83256 3.83768 Alpha virt. eigenvalues -- 3.84105 3.84294 3.84800 3.85472 3.85730 Alpha virt. eigenvalues -- 3.85871 3.86280 3.87144 3.87638 3.88099 Alpha virt. eigenvalues -- 3.88558 3.88890 3.89116 3.89700 3.89824 Alpha virt. eigenvalues -- 3.90056 3.90840 3.91153 3.91480 3.91880 Alpha virt. eigenvalues -- 3.92421 3.92958 3.93327 3.93685 3.93997 Alpha virt. eigenvalues -- 3.94300 3.94576 3.95197 3.95453 3.96399 Alpha virt. eigenvalues -- 3.96562 3.96860 3.97321 3.97428 3.97705 Alpha virt. eigenvalues -- 3.98618 3.98934 3.99498 3.99733 3.99978 Alpha virt. eigenvalues -- 4.00712 4.01165 4.01294 4.01505 4.02007 Alpha virt. eigenvalues -- 4.02049 4.02621 4.02861 4.02929 4.03668 Alpha virt. eigenvalues -- 4.04202 4.04523 4.04718 4.04995 4.05378 Alpha virt. eigenvalues -- 4.05616 4.06074 4.06296 4.06464 4.07115 Alpha virt. eigenvalues -- 4.07739 4.07964 4.08124 4.08543 4.08687 Alpha virt. eigenvalues -- 4.08890 4.09043 4.09516 4.09809 4.09906 Alpha virt. eigenvalues -- 4.10314 4.10553 4.10855 4.11686 4.11944 Alpha virt. eigenvalues -- 4.12375 4.12622 4.13130 4.13514 4.13858 Alpha virt. eigenvalues -- 4.13976 4.14258 4.14675 4.14889 4.15343 Alpha virt. eigenvalues -- 4.15531 4.15900 4.16344 4.16648 4.17299 Alpha virt. eigenvalues -- 4.17611 4.17841 4.18028 4.18453 4.18784 Alpha virt. eigenvalues -- 4.18936 4.19250 4.19582 4.19685 4.20295 Alpha virt. eigenvalues -- 4.20544 4.20851 4.21448 4.21574 4.22432 Alpha virt. eigenvalues -- 4.22615 4.23197 4.23348 4.23490 4.23666 Alpha virt. eigenvalues -- 4.24354 4.25093 4.25360 4.25871 4.26258 Alpha virt. eigenvalues -- 4.26739 4.26899 4.27107 4.27629 4.28141 Alpha virt. eigenvalues -- 4.28592 4.29117 4.29833 4.30270 4.30791 Alpha virt. eigenvalues -- 4.31365 4.31720 4.32312 4.32799 4.33862 Alpha virt. eigenvalues -- 4.34260 4.34871 4.35091 4.35551 4.36225 Alpha virt. eigenvalues -- 4.36769 4.37142 4.37398 4.38569 4.38815 Alpha virt. eigenvalues -- 4.39780 4.40126 4.41001 4.41027 4.42258 Alpha virt. eigenvalues -- 4.42486 4.43125 4.44368 4.44456 4.45000 Alpha virt. eigenvalues -- 4.45985 4.46567 4.47363 4.48556 4.49144 Alpha virt. eigenvalues -- 4.49600 4.49855 4.50493 4.50984 4.51280 Alpha virt. eigenvalues -- 4.52172 4.52571 4.53530 4.54406 4.54744 Alpha virt. eigenvalues -- 4.54793 4.55296 4.55780 4.56091 4.57075 Alpha virt. eigenvalues -- 4.57750 4.58259 4.58526 4.59988 4.61193 Alpha virt. eigenvalues -- 4.62571 4.63082 4.63615 4.64524 4.64694 Alpha virt. eigenvalues -- 4.65655 4.66023 4.66266 4.66759 4.67433 Alpha virt. eigenvalues -- 4.67947 4.68289 4.68694 4.69072 4.69478 Alpha virt. eigenvalues -- 4.69801 4.69945 4.70523 4.71191 4.71512 Alpha virt. eigenvalues -- 4.71694 4.72158 4.72896 4.73705 4.73894 Alpha virt. eigenvalues -- 4.74004 4.74812 4.74950 4.75556 4.76292 Alpha virt. eigenvalues -- 4.76750 4.77445 4.77920 4.78454 4.78698 Alpha virt. eigenvalues -- 4.79305 4.79621 4.79953 4.80504 4.81247 Alpha virt. eigenvalues -- 4.82304 4.82904 4.83758 4.84208 4.84390 Alpha virt. eigenvalues -- 4.85016 4.85360 4.85662 4.86784 4.87027 Alpha virt. eigenvalues -- 4.87471 4.87826 4.89137 4.89223 4.90255 Alpha virt. eigenvalues -- 4.90354 4.91054 4.91502 4.91619 4.92889 Alpha virt. eigenvalues -- 4.93674 4.93897 4.94820 4.95284 4.96050 Alpha virt. eigenvalues -- 4.96761 4.97716 4.98540 4.99187 4.99441 Alpha virt. eigenvalues -- 4.99664 5.00116 5.00248 5.00719 5.01197 Alpha virt. eigenvalues -- 5.01563 5.02374 5.03324 5.04485 5.05436 Alpha virt. eigenvalues -- 5.05626 5.05961 5.06149 5.06537 5.07114 Alpha virt. eigenvalues -- 5.07819 5.07902 5.08494 5.08835 5.09237 Alpha virt. eigenvalues -- 5.09822 5.10484 5.10844 5.11064 5.11229 Alpha virt. eigenvalues -- 5.11744 5.12052 5.12431 5.12833 5.13324 Alpha virt. eigenvalues -- 5.14208 5.14914 5.14979 5.15667 5.16176 Alpha virt. eigenvalues -- 5.16604 5.17323 5.18090 5.18739 5.19144 Alpha virt. eigenvalues -- 5.19593 5.20702 5.21366 5.21845 5.22439 Alpha virt. eigenvalues -- 5.22823 5.23321 5.23857 5.24229 5.24635 Alpha virt. eigenvalues -- 5.25639 5.25849 5.26516 5.26744 5.27201 Alpha virt. eigenvalues -- 5.27293 5.28168 5.28349 5.28956 5.29203 Alpha virt. eigenvalues -- 5.29574 5.29890 5.30954 5.31737 5.32309 Alpha virt. eigenvalues -- 5.32892 5.33520 5.34164 5.34511 5.35551 Alpha virt. eigenvalues -- 5.36458 5.36634 5.37314 5.39075 5.39432 Alpha virt. eigenvalues -- 5.40431 5.41189 5.42947 5.44324 5.46057 Alpha virt. eigenvalues -- 5.47425 5.47676 5.48955 5.50007 5.51294 Alpha virt. eigenvalues -- 5.53245 5.59484 5.61158 5.62819 5.63825 Alpha virt. eigenvalues -- 5.66149 5.69078 5.70412 5.72220 5.73287 Alpha virt. eigenvalues -- 5.73827 5.74306 5.74574 5.75456 5.76690 Alpha virt. eigenvalues -- 5.77121 5.77473 5.78108 5.79291 5.79731 Alpha virt. eigenvalues -- 5.80718 5.81786 5.82459 5.83543 5.84279 Alpha virt. eigenvalues -- 5.85382 5.86553 5.88422 5.88697 5.90746 Alpha virt. eigenvalues -- 5.91245 5.93211 5.99794 6.06391 6.10628 Alpha virt. eigenvalues -- 6.17251 6.18898 6.24496 6.24873 6.94026 Alpha virt. eigenvalues -- 9.02679 9.72142 10.29504 10.83854 10.95248 Alpha virt. eigenvalues -- 11.13407 11.31587 11.97782 12.05860 12.17955 Alpha virt. eigenvalues -- 12.52285 12.73326 12.82832 12.83845 12.94425 Alpha virt. eigenvalues -- 12.97322 13.01673 13.08276 13.13703 13.16279 Alpha virt. eigenvalues -- 13.22372 13.24582 13.31448 13.37954 13.48077 Alpha virt. eigenvalues -- 40.82709 Condensed to atoms (all electrons): Mulliken charges: 1 1 Ru -0.834985 2 P 0.694461 3 C -0.348491 4 C -0.700288 5 C -0.685156 6 C -0.371955 7 C -0.717601 8 C -0.699946 9 C -0.248660 10 N -0.060985 11 C 0.037120 12 C -0.351141 13 N 0.172137 14 C 0.018360 15 C -0.610535 16 C -0.666907 17 C -0.624607 18 C -0.535871 19 C -0.172611 20 C -0.208115 21 C -0.199815 22 C -0.140864 23 C -0.252608 24 H 0.333423 25 H 0.254023 26 H 0.249936 27 H 0.249650 28 H 0.246284 29 H 0.230079 30 H 0.241224 31 H 0.358665 32 H 0.235375 33 H 0.246733 34 H 0.260793 35 H 0.238307 36 H 0.247510 37 H 0.252866 38 H 0.297453 39 H 0.221969 40 H 0.220759 41 H 0.195881 42 H 0.220509 43 H 0.221990 44 H 0.220161 45 H 0.227907 46 H 0.225050 47 H 0.188615 48 H 0.229310 49 H 0.193511 50 H 0.233274 51 H 0.299649 52 H 0.325205 53 H 0.309425 54 H 0.304664 55 H 0.316544 56 C -0.586097 57 C -0.098302 58 C -0.148830 59 H 0.255590 60 H 0.253771 61 H 0.281080 62 H 0.289552 63 H 0.177925 64 C -0.647595 65 H 0.233137 66 H 0.243525 67 H 0.158562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Ru -0.834985 2 P 0.694461 3 C -0.015068 4 C 0.053321 5 C 0.032432 6 C -0.013291 7 C 0.025300 8 C 0.038737 9 C -0.248660 10 N -0.060985 11 C 0.037120 12 C -0.053688 13 N 0.172137 14 C 0.018360 15 C 0.028074 16 C -0.004247 17 C 0.016965 18 C 0.120224 19 C 0.127038 20 C 0.117090 21 C 0.109610 22 C 0.163800 23 C 0.063937 56 C 0.101189 57 C 0.182778 58 C 0.140722 64 C -0.012370 Electronic spatial extent (au): = 10007.0277 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7147 Y= 2.7633 Z= 0.3615 Tot= 3.8905 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.9145 YY= -146.8967 ZZ= -175.0498 XY= 10.3158 XZ= -1.1252 YZ= 3.7961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7059 YY= 13.7236 ZZ= -14.4295 XY= 10.3158 XZ= -1.1252 YZ= 3.7961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -55.0951 YYY= -7.5207 ZZZ= 9.6717 XYY= -18.6672 XXY= -10.1101 XXZ= 3.7842 XZZ= -44.7529 YZZ= -3.3853 YYZ= -7.9590 XYZ= 1.6336 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6134.7437 YYYY= -4327.3287 ZZZZ= -2575.9504 XXXY= 198.3541 XXXZ= -20.8693 YYYX= 227.6812 YYYZ= 36.2772 ZZZX= -18.7208 ZZZY= 50.3793 XXYY= -1677.3844 XXZZ= -1497.4522 YYZZ= -1216.2235 XXYZ= -0.7074 YYXZ= 4.0669 ZZXY= 10.3811 N-N= 3.326475133201D+03 E-N=-9.967353496774D+03 KE= 1.370670223766D+03 1\1\GINC-NODE19\SP\RMN15\GenECP\C23H40N2P1Ru1(1+)\ACOOKSY\14-May-2020\ 0\\# mn15/genecp scrf=(cpcm,solvent=acetone)\\"gu430t-guf37.log"\\1,1\ Ru,0,0.168453,-0.024763,2.116619\P,0,-0.884048,1.033726,0.166779\C,0,- 0.414815,2.880578,0.053844\C,0,0.980402,3.038128,-0.5715\C,0,-1.410464 ,3.821775,-0.640139\C,0,-2.61844,0.987165,-0.590416\C,0,-3.730326,1.62 8828,0.266496\C,0,-3.009571,-0.409239,-1.089333\C,0,0.094897,0.19286,- 1.147935\N,0,0.975735,-0.735837,-0.784858\C,0,1.557462,-1.218004,-1.93 0147\C,0,1.011963,-0.559957,-3.012836\N,0,0.086738,0.334122,-2.515028\ C,0,2.617111,-2.291871,-1.878387\C,0,2.012194,-3.560738,-1.246128\C,0, 3.124118,-2.607045,-3.291903\C,0,3.785355,-1.799492,-1.00192\C,0,-0.74 7367,1.190802,-3.344686\C,0,1.01506,1.218196,3.686199\C,0,1.550365,1.6 83525,2.43922\C,0,2.2771,0.627514,1.823756\C,0,2.219228,-0.505184,2.71 5082\C,0,1.481082,-0.1303,3.873964\H,0,-0.373539,3.181605,1.112205\H,0 ,1.338567,4.070102,-0.419905\H,0,0.939373,2.848814,-1.655831\H,0,1.720 081,2.34384,-0.149951\H,0,-1.528081,3.596631,-1.711266\H,0,-1.019484,4 .850514,-0.567732\H,0,-2.40573,3.807857,-0.177829\H,0,-2.479728,1.6258 15,-1.473738\H,0,-3.345116,2.327723,1.025252\H,0,-4.31953,0.864452,0.7 89112\H,0,-4.417233,2.190927,-0.386339\H,0,-2.260756,-0.829171,-1.7789 31\H,0,-3.139209,-1.118927,-0.257713\H,0,-3.974374,-0.346456,-1.620339 \H,0,1.1991,-0.638568,-4.079458\H,0,1.179207,-3.944817,-1.858296\H,0,2 .780572,-4.347828,-1.168576\H,0,1.630736,-3.341412,-0.235092\H,0,2.304 183,-2.970187,-3.934009\H,0,3.568433,-1.713393,-3.761372\H,0,3.896482, -3.391178,-3.248386\H,0,4.560145,-2.580507,-0.929437\H,0,4.243452,-0.8 92368,-1.430806\H,0,3.427515,-1.56463,0.014112\H,0,-1.773672,0.796442, -3.411305\H,0,-0.771022,2.207415,-2.932777\H,0,-0.313215,1.23197,-4.35 259\H,0,0.421545,1.799954,4.386995\H,0,1.395111,2.674495,2.027083\H,0, 2.76549,0.645113,0.854371\H,0,2.656701,-1.483441,2.525144\H,0,1.255263 ,-0.768623,4.724847\C,0,-0.934312,-2.37389,1.560845\C,0,-0.894258,-1.7 35138,2.918639\C,0,-1.693433,-0.65801,3.310822\H,0,-0.596521,-3.421013 ,1.594534\H,0,-1.914917,-2.300469,1.071693\H,0,-0.249278,-2.212825,3.6 59961\H,0,-1.53551,-0.323611,4.341856\H,0,-0.198233,-1.872511,0.861674 \C,0,-3.049985,-0.319591,2.761678\H,0,-3.235403,0.762514,2.785377\H,0, -3.825102,-0.8019,3.386889\H,0,-3.176546,-0.670508,1.731851\\Version=E S64L-G16RevB.01\State=1-A\HF=-1444.6857528\RMSD=4.682e-09\Dipole=-1.09 27844,1.0700551,0.0610061\Quadrupole=-8.220087,-4.1189665,12.3390536,- 4.8216144,2.3960479,-5.4624741\PG=C01 [X(C23H40N2P1Ru1)]\\@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 1 days 11 hours 39 minutes 35.6 seconds. Elapsed time: 0 days 8 hours 56 minutes 17.6 seconds. File lengths (MBytes): RWF= 1173 Int= 0 D2E= 0 Chk= 120 Scr= 1 Normal termination of Gaussian 16 at Thu May 14 00:58:44 2020.