Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4602472/Gau-24775.inp" -scrdir="/local/tmp.4602472/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 24776. 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 11-Sep-2019 ****************************************** %Chk=TS2_OAc-Ztu_ts1_B3LYP-TZVP_SP.chk %mem=16GB %nprocshared=20 Will use up to 20 processors via shared memory. ---------------------------------------------------------------------- # B3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=aceto nitrile,SMD) ---------------------------------------------------------------------- 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=32201,72=2,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ----------------------------- TS2_OAc-Ztu_ts1_B3LYP-TZVP_SP ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76131 -0.21575 -0.97596 C 0.09113 -1.45457 -1.25317 C 0.64949 -2.72696 -0.76878 C 1.65389 -2.75788 0.11694 C 2.00477 -0.24191 -0.09198 C 2.21334 -1.51886 0.74762 H 0.88346 0.46334 -1.82405 H -0.42273 -1.5088 -2.21234 H 2.07271 -3.70429 0.46184 H 0.20349 -3.64407 -1.15453 O 3.13971 -0.28155 -0.95701 C 2.0583 0.9983 0.83089 O 2.553 2.06128 0.2079 O 1.68735 0.99792 1.9847 O 3.6366 -1.56185 0.86658 H 1.80629 -1.4 1.76013 C 4.21948 -0.97349 -0.30494 C 4.73859 -2.03921 -1.25781 H 3.92966 -2.72799 -1.52786 H 5.12715 -1.56677 -2.16992 H 5.55069 -2.60268 -0.78081 C 5.29627 0.00406 0.1402 H 4.8733 0.76045 0.81109 H 6.09209 -0.53627 0.66968 H 5.7318 0.50274 -0.73506 C 2.70703 3.26316 0.98348 H -0.65181 -1.89775 1.74742 Pd -1.04024 0.43288 -0.18183 C -1.53114 -2.11951 1.14175 H -2.4234 -3.39487 2.63577 C -1.66676 -1.5474 -0.13448 C -2.51833 -2.97595 1.63226 C -2.75193 -1.908 -0.94899 C -3.61871 -3.30883 0.83084 C -3.72795 -2.78197 -0.46215 H -2.84431 -1.49028 -1.95125 H -4.38231 -3.99103 1.20883 H -4.57754 -3.0501 -1.09315 H 3.4943 3.11932 1.73517 H 2.9988 4.04161 0.27317 H 1.76934 3.52587 1.48623 H -5.95579 1.9877 -0.05747 O -3.82538 1.39464 -1.36654 H -5.70526 0.37302 0.65819 C -3.91657 1.2406 -0.13695 C -5.27185 1.37963 0.54737 O -2.95019 0.93384 0.65028 H -5.16674 1.81014 1.55206 N -0.54625 2.44812 -0.24893 C -0.36224 3.58321 -0.34642 H 0.80021 5.17221 -1.04679 C -0.11302 5.00633 -0.45893 H 0.01585 5.43396 0.54495 H -0.96394 5.49078 -0.95678 Stoichiometry C21H25NO6Pd Framework group C1[X(C21H25NO6Pd)] Deg. of freedom 156 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761311 -0.215750 -0.975959 2 6 0 0.091130 -1.454569 -1.253169 3 6 0 0.649489 -2.726960 -0.768779 4 6 0 1.653889 -2.757880 0.116941 5 6 0 2.004771 -0.241910 -0.091979 6 6 0 2.213340 -1.518860 0.747621 7 1 0 0.883461 0.463340 -1.824049 8 1 0 -0.422730 -1.508799 -2.212339 9 1 0 2.072709 -3.704290 0.461841 10 1 0 0.203489 -3.644069 -1.154529 11 8 0 3.139710 -0.281551 -0.957009 12 6 0 2.058301 0.998300 0.830891 13 8 0 2.553002 2.061279 0.207901 14 8 0 1.687351 0.997920 1.984701 15 8 0 3.636600 -1.561851 0.866581 16 1 0 1.806290 -1.400000 1.760131 17 6 0 4.219480 -0.973492 -0.304939 18 6 0 4.738589 -2.039212 -1.257809 19 1 0 3.929659 -2.727991 -1.527859 20 1 0 5.127150 -1.566772 -2.169919 21 1 0 5.550689 -2.602682 -0.780809 22 6 0 5.296271 0.004058 0.140201 23 1 0 4.873301 0.760448 0.811091 24 1 0 6.092090 -0.536273 0.669681 25 1 0 5.731801 0.502738 -0.735059 26 6 0 2.707032 3.263159 0.983481 27 1 0 -0.651810 -1.897749 1.747421 28 46 0 -1.040239 0.432881 -0.181829 29 6 0 -1.531141 -2.119508 1.141751 30 1 0 -2.423401 -3.394868 2.635771 31 6 0 -1.666760 -1.547398 -0.134479 32 6 0 -2.518331 -2.975948 1.632261 33 6 0 -2.751930 -1.907998 -0.948989 34 6 0 -3.618711 -3.308827 0.830841 35 6 0 -3.727951 -2.781967 -0.462149 36 1 0 -2.844310 -1.490278 -1.951249 37 1 0 -4.382312 -3.991027 1.208831 38 1 0 -4.577541 -3.050097 -1.093149 39 1 0 3.494302 3.119319 1.735171 40 1 0 2.998803 4.041609 0.273171 41 1 0 1.769343 3.525870 1.486231 42 1 0 -5.955788 1.987704 -0.057469 43 8 0 -3.825379 1.394643 -1.366539 44 1 0 -5.705259 0.373024 0.658191 45 6 0 -3.916569 1.240603 -0.136949 46 6 0 -5.271849 1.379634 0.547371 47 8 0 -2.950189 0.933842 0.650281 48 1 0 -5.166738 1.810144 1.552061 49 7 0 -0.546248 2.448121 -0.248929 50 6 0 -0.362237 3.583211 -0.346419 51 1 0 0.800214 5.172210 -1.046789 52 6 0 -0.113017 5.006331 -0.458929 53 1 0 0.015854 5.433961 0.544951 54 1 0 -0.963936 5.490781 -0.956779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2266251 0.1300113 0.0930323 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 6 No pseudopotential on this center. 2 6 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 46 18 F and up 2 13.2700000 -31.92955431 0.00000000 2 6.6300000 -5.39821694 0.00000000 S - F 2 12.4300000 240.22904033 0.00000000 2 6.1707594 35.17194347 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 P - F 2 11.0800000 170.41727605 0.00000000 2 5.8295541 28.47213287 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 D - F 2 9.5100000 69.01384488 0.00000000 2 4.1397811 11.75086158 0.00000000 2 13.2700000 31.92955431 0.00000000 2 6.6300000 5.39821694 0.00000000 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 6 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 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 8 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 6 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 8 No pseudopotential on this center. 48 1 No pseudopotential on this center. 49 7 No pseudopotential on this center. 50 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 1 No pseudopotential on this center. ====================================================================================================== There are 1204 symmetry adapted cartesian basis functions of A symmetry. There are 1058 symmetry adapted basis functions of A symmetry. 1058 basis functions, 1702 primitive gaussians, 1204 cartesian basis functions 112 alpha electrons 112 beta electrons nuclear repulsion energy 3280.0271920965 Hartrees. NAtoms= 54 NActive= 54 NUniq= 54 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 3279.9532473121 Hartrees. ------------------------------------------------------------------------------ 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= 54. 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ Nuclear repulsion after PCM non-electrostatic terms = 3279.9483878746 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 73880 LenP2D= 152811. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 5.73D-06 NBF= 1058 NBsUse= 1058 1.00D-06 EigRej= -1.00D+00 NBFU= 1058 Defaulting to unpruned grid for atomic number 46. ExpMin= 3.70D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 46. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1889 1018. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 102. Iteration 1 A^-1*A deviation from orthogonality is 6.61D-15 for 2111 2045. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.05997 SCF Done: E(RB3LYP) = -1449.94095046 A.U. after 18 cycles NFock= 18 Conv=0.29D-08 -V/T= 2.0638 SMD-CDS (non-electrostatic) energy (kcal/mol) = -3.05 (included in total energy above) ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17748 -19.13928 -19.13696 -19.11969 -19.08349 Alpha occ. eigenvalues -- -19.06091 -14.35137 -10.30439 -10.27765 -10.25436 Alpha occ. eigenvalues -- -10.25312 -10.24604 -10.23489 -10.22826 -10.22046 Alpha occ. eigenvalues -- -10.20877 -10.19845 -10.19519 -10.18423 -10.18120 Alpha occ. eigenvalues -- -10.17886 -10.17860 -10.17811 -10.17686 -10.17678 Alpha occ. eigenvalues -- -10.15767 -10.15685 -10.15173 -3.46540 -2.15652 Alpha occ. eigenvalues -- -2.15342 -2.12358 -1.11798 -1.09204 -1.02684 Alpha occ. eigenvalues -- -1.02540 -1.00059 -0.94147 -0.93795 -0.86130 Alpha occ. eigenvalues -- -0.84925 -0.79719 -0.77220 -0.76482 -0.74687 Alpha occ. eigenvalues -- -0.74533 -0.73655 -0.71425 -0.70747 -0.69429 Alpha occ. eigenvalues -- -0.64545 -0.62674 -0.60397 -0.59242 -0.58571 Alpha occ. eigenvalues -- -0.57409 -0.54413 -0.52663 -0.52347 -0.51187 Alpha occ. eigenvalues -- -0.50914 -0.50195 -0.49300 -0.48623 -0.48060 Alpha occ. eigenvalues -- -0.47285 -0.46858 -0.45714 -0.45324 -0.45144 Alpha occ. eigenvalues -- -0.44942 -0.44422 -0.44239 -0.43757 -0.43526 Alpha occ. eigenvalues -- -0.42949 -0.42534 -0.42128 -0.41936 -0.40916 Alpha occ. eigenvalues -- -0.40285 -0.39718 -0.38928 -0.38691 -0.38207 Alpha occ. eigenvalues -- -0.38034 -0.37793 -0.37514 -0.36684 -0.36501 Alpha occ. eigenvalues -- -0.36422 -0.36103 -0.34845 -0.34593 -0.34450 Alpha occ. eigenvalues -- -0.34266 -0.33310 -0.31740 -0.31434 -0.30874 Alpha occ. eigenvalues -- -0.29917 -0.28061 -0.27859 -0.26906 -0.26163 Alpha occ. eigenvalues -- -0.25768 -0.25307 -0.25003 -0.24858 -0.24327 Alpha occ. eigenvalues -- -0.22596 -0.22306 Alpha virt. eigenvalues -- -0.07134 -0.03332 -0.01726 -0.00580 0.00266 Alpha virt. eigenvalues -- 0.00725 0.01361 0.02132 0.03652 0.03837 Alpha virt. eigenvalues -- 0.04248 0.04850 0.05124 0.05769 0.06851 Alpha virt. eigenvalues -- 0.07133 0.07454 0.08153 0.08274 0.08847 Alpha virt. eigenvalues -- 0.09235 0.09575 0.09919 0.10218 0.10513 Alpha virt. eigenvalues -- 0.10957 0.11555 0.11862 0.12362 0.12405 Alpha virt. eigenvalues -- 0.12495 0.12867 0.13365 0.13702 0.13820 Alpha virt. eigenvalues -- 0.14461 0.14699 0.15049 0.15580 0.15715 Alpha virt. eigenvalues -- 0.15976 0.16152 0.16970 0.17355 0.17643 Alpha virt. eigenvalues -- 0.17767 0.17999 0.18687 0.19068 0.19333 Alpha virt. eigenvalues -- 0.19732 0.19884 0.20176 0.20766 0.20940 Alpha virt. eigenvalues -- 0.21239 0.21354 0.22156 0.22568 0.22888 Alpha virt. eigenvalues -- 0.23209 0.23506 0.23886 0.24238 0.24636 Alpha virt. eigenvalues -- 0.25285 0.25546 0.25710 0.26122 0.26593 Alpha virt. eigenvalues -- 0.27049 0.27656 0.27882 0.28244 0.28697 Alpha virt. eigenvalues -- 0.28902 0.29316 0.29672 0.30474 0.30612 Alpha virt. eigenvalues -- 0.31244 0.31573 0.31998 0.32419 0.32605 Alpha virt. eigenvalues -- 0.33295 0.33875 0.34201 0.34323 0.34580 Alpha virt. eigenvalues -- 0.34911 0.35097 0.35633 0.36149 0.36984 Alpha virt. eigenvalues -- 0.37340 0.37444 0.37867 0.38317 0.39143 Alpha virt. eigenvalues -- 0.39548 0.39598 0.39751 0.39975 0.40395 Alpha virt. eigenvalues -- 0.40428 0.41003 0.41454 0.41786 0.41995 Alpha virt. eigenvalues -- 0.42177 0.42342 0.42572 0.42726 0.42927 Alpha virt. eigenvalues -- 0.43182 0.43595 0.43815 0.44304 0.44326 Alpha virt. eigenvalues -- 0.44548 0.45137 0.45391 0.45683 0.45802 Alpha virt. eigenvalues -- 0.45978 0.46255 0.46547 0.46856 0.47465 Alpha virt. eigenvalues -- 0.47660 0.48097 0.48127 0.48276 0.48438 Alpha virt. eigenvalues -- 0.48657 0.49183 0.49584 0.49738 0.50206 Alpha virt. eigenvalues -- 0.50487 0.50855 0.51118 0.51451 0.51959 Alpha virt. eigenvalues -- 0.52373 0.52737 0.53493 0.53822 0.54067 Alpha virt. eigenvalues -- 0.54516 0.54696 0.55853 0.56406 0.56856 Alpha virt. eigenvalues -- 0.57347 0.57675 0.58160 0.58510 0.58573 Alpha virt. eigenvalues -- 0.58905 0.59471 0.59928 0.60167 0.60566 Alpha virt. eigenvalues -- 0.60736 0.61704 0.62396 0.62950 0.63530 Alpha virt. eigenvalues -- 0.64136 0.64566 0.65349 0.65465 0.65711 Alpha virt. eigenvalues -- 0.66035 0.66900 0.67237 0.67820 0.67846 Alpha virt. eigenvalues -- 0.68487 0.69521 0.69832 0.70451 0.71225 Alpha virt. eigenvalues -- 0.72008 0.72219 0.72502 0.72993 0.73815 Alpha virt. eigenvalues -- 0.74743 0.75105 0.75890 0.76306 0.77087 Alpha virt. eigenvalues -- 0.77242 0.78009 0.78680 0.79403 0.79534 Alpha virt. eigenvalues -- 0.79724 0.80695 0.80805 0.81624 0.81877 Alpha virt. eigenvalues -- 0.81985 0.82604 0.83185 0.83620 0.84806 Alpha virt. eigenvalues -- 0.85576 0.85934 0.86255 0.86986 0.87356 Alpha virt. eigenvalues -- 0.87772 0.87827 0.88764 0.89207 0.89657 Alpha virt. eigenvalues -- 0.90678 0.90965 0.91698 0.92175 0.92444 Alpha virt. eigenvalues -- 0.93519 0.93708 0.94667 0.95075 0.95854 Alpha virt. eigenvalues -- 0.96372 0.96653 0.97462 0.97720 0.98550 Alpha virt. eigenvalues -- 0.98650 0.99252 0.99920 1.00669 1.01061 Alpha virt. eigenvalues -- 1.01562 1.02224 1.03122 1.03459 1.03746 Alpha virt. eigenvalues -- 1.04660 1.05139 1.05493 1.05993 1.06943 Alpha virt. eigenvalues -- 1.07095 1.07847 1.08241 1.08693 1.09422 Alpha virt. eigenvalues -- 1.09748 1.10417 1.11648 1.12047 1.12152 Alpha virt. eigenvalues -- 1.12489 1.12955 1.14295 1.14696 1.14770 Alpha virt. eigenvalues -- 1.15144 1.16655 1.16822 1.17001 1.17917 Alpha virt. eigenvalues -- 1.19338 1.19538 1.20288 1.21093 1.21301 Alpha virt. eigenvalues -- 1.21832 1.22357 1.23049 1.23145 1.23897 Alpha virt. eigenvalues -- 1.24837 1.25165 1.25401 1.26447 1.26900 Alpha virt. eigenvalues -- 1.27339 1.28292 1.28510 1.29431 1.29773 Alpha virt. eigenvalues -- 1.29858 1.30586 1.31337 1.31633 1.32454 Alpha virt. eigenvalues -- 1.32822 1.33609 1.34026 1.34941 1.36205 Alpha virt. eigenvalues -- 1.36548 1.37456 1.37995 1.38786 1.40299 Alpha virt. eigenvalues -- 1.40475 1.41177 1.42037 1.44213 1.44633 Alpha virt. eigenvalues -- 1.45690 1.46100 1.46574 1.47149 1.47595 Alpha virt. eigenvalues -- 1.47745 1.48593 1.48838 1.49196 1.49502 Alpha virt. eigenvalues -- 1.50536 1.50848 1.51100 1.51754 1.51876 Alpha virt. eigenvalues -- 1.52907 1.53302 1.53679 1.54095 1.54456 Alpha virt. eigenvalues -- 1.55075 1.55536 1.55875 1.55893 1.56060 Alpha virt. eigenvalues -- 1.56774 1.57013 1.57537 1.57707 1.58626 Alpha virt. eigenvalues -- 1.58857 1.59106 1.59479 1.59994 1.60049 Alpha virt. eigenvalues -- 1.60272 1.60858 1.61642 1.61734 1.61885 Alpha virt. eigenvalues -- 1.63238 1.63414 1.63580 1.65195 1.65595 Alpha virt. eigenvalues -- 1.66083 1.67277 1.68190 1.68395 1.68598 Alpha virt. eigenvalues -- 1.69521 1.69725 1.70761 1.71234 1.72185 Alpha virt. eigenvalues -- 1.72654 1.73132 1.73605 1.74490 1.74967 Alpha virt. eigenvalues -- 1.75435 1.75976 1.77077 1.77288 1.78738 Alpha virt. eigenvalues -- 1.79166 1.79581 1.80024 1.81234 1.81492 Alpha virt. eigenvalues -- 1.82518 1.83053 1.83597 1.84271 1.84830 Alpha virt. eigenvalues -- 1.86080 1.87459 1.88084 1.88771 1.89523 Alpha virt. eigenvalues -- 1.90870 1.91704 1.92178 1.92703 1.93571 Alpha virt. eigenvalues -- 1.94574 1.94701 1.94907 1.95799 1.96541 Alpha virt. eigenvalues -- 1.96717 1.97204 1.97778 1.98242 1.98537 Alpha virt. eigenvalues -- 1.99732 2.00027 2.00451 2.00816 2.01123 Alpha virt. eigenvalues -- 2.02348 2.03219 2.03871 2.04165 2.05023 Alpha virt. eigenvalues -- 2.05525 2.06010 2.06473 2.07764 2.07847 Alpha virt. eigenvalues -- 2.08628 2.09582 2.10184 2.10713 2.11393 Alpha virt. eigenvalues -- 2.11774 2.12418 2.12654 2.13697 2.14965 Alpha virt. eigenvalues -- 2.15269 2.16001 2.16819 2.17005 2.17270 Alpha virt. eigenvalues -- 2.17566 2.19109 2.19235 2.20175 2.20759 Alpha virt. eigenvalues -- 2.21013 2.21762 2.22204 2.22595 2.23793 Alpha virt. eigenvalues -- 2.23841 2.24522 2.25142 2.25669 2.25956 Alpha virt. eigenvalues -- 2.26869 2.27262 2.27673 2.28193 2.28797 Alpha virt. eigenvalues -- 2.29848 2.30612 2.30923 2.31478 2.31927 Alpha virt. eigenvalues -- 2.32654 2.32909 2.33957 2.34364 2.35011 Alpha virt. eigenvalues -- 2.35293 2.35676 2.36560 2.36824 2.37176 Alpha virt. eigenvalues -- 2.37786 2.38428 2.38550 2.39062 2.39806 Alpha virt. eigenvalues -- 2.39993 2.40556 2.41249 2.41599 2.42433 Alpha virt. eigenvalues -- 2.43114 2.44027 2.44339 2.44950 2.45986 Alpha virt. eigenvalues -- 2.46964 2.47415 2.47803 2.47947 2.48689 Alpha virt. eigenvalues -- 2.49015 2.49613 2.50272 2.51391 2.51546 Alpha virt. eigenvalues -- 2.52626 2.53094 2.53424 2.53506 2.54612 Alpha virt. eigenvalues -- 2.54901 2.55509 2.55932 2.56153 2.57185 Alpha virt. eigenvalues -- 2.57265 2.58259 2.58932 2.59335 2.60071 Alpha virt. eigenvalues -- 2.60382 2.60860 2.61510 2.61679 2.62071 Alpha virt. eigenvalues -- 2.62634 2.63146 2.63655 2.64064 2.65007 Alpha virt. eigenvalues -- 2.65070 2.65557 2.66134 2.67255 2.67652 Alpha virt. eigenvalues -- 2.68128 2.68428 2.68776 2.69339 2.70007 Alpha virt. eigenvalues -- 2.70987 2.71095 2.71217 2.72094 2.72384 Alpha virt. eigenvalues -- 2.72728 2.73356 2.74099 2.74299 2.75100 Alpha virt. eigenvalues -- 2.75887 2.75996 2.76545 2.77107 2.77559 Alpha virt. eigenvalues -- 2.77888 2.79128 2.79314 2.79607 2.80154 Alpha virt. eigenvalues -- 2.80803 2.81470 2.82311 2.83144 2.83758 Alpha virt. eigenvalues -- 2.84053 2.84100 2.85491 2.85677 2.86277 Alpha virt. eigenvalues -- 2.86981 2.87690 2.88242 2.89048 2.89625 Alpha virt. eigenvalues -- 2.90525 2.91067 2.91762 2.93564 2.93865 Alpha virt. eigenvalues -- 2.94501 2.95435 2.96146 2.96537 2.97368 Alpha virt. eigenvalues -- 2.97736 2.98198 2.98793 2.99266 2.99474 Alpha virt. eigenvalues -- 3.00143 3.01113 3.01708 3.02094 3.02370 Alpha virt. eigenvalues -- 3.03617 3.04528 3.04878 3.05400 3.05801 Alpha virt. eigenvalues -- 3.06308 3.07012 3.07477 3.08835 3.08982 Alpha virt. eigenvalues -- 3.09302 3.10171 3.10526 3.11638 3.12302 Alpha virt. eigenvalues -- 3.12871 3.13134 3.13427 3.13885 3.13919 Alpha virt. eigenvalues -- 3.14406 3.15008 3.15569 3.15745 3.16360 Alpha virt. eigenvalues -- 3.17057 3.17347 3.18072 3.18435 3.18914 Alpha virt. eigenvalues -- 3.19779 3.20159 3.20374 3.21065 3.21515 Alpha virt. eigenvalues -- 3.21937 3.22229 3.22444 3.22755 3.23427 Alpha virt. eigenvalues -- 3.23840 3.24581 3.25468 3.26053 3.26853 Alpha virt. eigenvalues -- 3.27221 3.27707 3.28003 3.28345 3.28709 Alpha virt. eigenvalues -- 3.29557 3.30210 3.31068 3.31321 3.31872 Alpha virt. eigenvalues -- 3.32278 3.32910 3.33901 3.34419 3.34513 Alpha virt. eigenvalues -- 3.35404 3.35649 3.35901 3.36045 3.36229 Alpha virt. eigenvalues -- 3.36609 3.37143 3.37440 3.38770 3.39293 Alpha virt. eigenvalues -- 3.39463 3.39988 3.40973 3.41063 3.42086 Alpha virt. eigenvalues -- 3.42872 3.43593 3.44213 3.44568 3.45341 Alpha virt. eigenvalues -- 3.45932 3.46797 3.46991 3.47536 3.48078 Alpha virt. eigenvalues -- 3.48462 3.49107 3.49305 3.49795 3.50083 Alpha virt. eigenvalues -- 3.50412 3.50953 3.51373 3.51784 3.52280 Alpha virt. eigenvalues -- 3.52798 3.53097 3.53817 3.53941 3.54632 Alpha virt. eigenvalues -- 3.54902 3.55620 3.56041 3.57073 3.57239 Alpha virt. eigenvalues -- 3.58264 3.58939 3.59850 3.60156 3.61137 Alpha virt. eigenvalues -- 3.61916 3.62656 3.63900 3.64437 3.64856 Alpha virt. eigenvalues -- 3.65658 3.66312 3.66966 3.67492 3.67948 Alpha virt. eigenvalues -- 3.69096 3.69574 3.70441 3.71857 3.72344 Alpha virt. eigenvalues -- 3.73139 3.74001 3.74578 3.76472 3.77505 Alpha virt. eigenvalues -- 3.77990 3.79869 3.81627 3.82490 3.83975 Alpha virt. eigenvalues -- 3.85490 3.86816 3.87170 3.88205 3.89233 Alpha virt. eigenvalues -- 3.90077 3.91357 3.91465 3.91881 3.92958 Alpha virt. eigenvalues -- 3.93266 3.94328 3.95650 3.96088 3.96230 Alpha virt. eigenvalues -- 3.97055 3.98287 3.98861 3.99002 4.00518 Alpha virt. eigenvalues -- 4.00828 4.01833 4.03084 4.03772 4.04889 Alpha virt. eigenvalues -- 4.05583 4.07777 4.07990 4.08382 4.09681 Alpha virt. eigenvalues -- 4.10099 4.11378 4.12511 4.13680 4.15008 Alpha virt. eigenvalues -- 4.15384 4.17952 4.18971 4.19092 4.20021 Alpha virt. eigenvalues -- 4.20787 4.21391 4.22117 4.22770 4.24192 Alpha virt. eigenvalues -- 4.25503 4.25582 4.26668 4.27989 4.29006 Alpha virt. eigenvalues -- 4.29323 4.30242 4.30503 4.32315 4.32715 Alpha virt. eigenvalues -- 4.33395 4.34152 4.36236 4.36815 4.37950 Alpha virt. eigenvalues -- 4.38832 4.39322 4.40095 4.40965 4.41394 Alpha virt. eigenvalues -- 4.42005 4.42699 4.43814 4.45972 4.46913 Alpha virt. eigenvalues -- 4.47852 4.47929 4.49649 4.50901 4.52185 Alpha virt. eigenvalues -- 4.55013 4.56691 4.60020 4.61291 4.62168 Alpha virt. eigenvalues -- 4.62361 4.62800 4.64979 4.66613 4.67202 Alpha virt. eigenvalues -- 4.68663 4.70568 4.72554 4.73178 4.73753 Alpha virt. eigenvalues -- 4.74648 4.77374 4.80524 4.82198 4.83466 Alpha virt. eigenvalues -- 4.84754 4.85888 4.88768 4.89580 4.91138 Alpha virt. eigenvalues -- 4.93248 4.94936 4.95432 4.97129 4.98729 Alpha virt. eigenvalues -- 4.99754 5.03364 5.09492 5.11714 5.12893 Alpha virt. eigenvalues -- 5.13408 5.14990 5.15390 5.16928 5.18295 Alpha virt. eigenvalues -- 5.20115 5.21526 5.22223 5.23850 5.24778 Alpha virt. eigenvalues -- 5.26950 5.30006 5.31295 5.32802 5.36923 Alpha virt. eigenvalues -- 5.37073 5.38895 5.40611 5.41644 5.46106 Alpha virt. eigenvalues -- 5.50605 5.55167 5.55372 5.56438 5.57647 Alpha virt. eigenvalues -- 5.58318 5.63469 5.63686 5.67202 5.70085 Alpha virt. eigenvalues -- 5.71073 5.77853 5.81128 5.83530 5.85446 Alpha virt. eigenvalues -- 5.86825 5.87742 5.92038 5.93367 5.94760 Alpha virt. eigenvalues -- 6.01166 6.05320 6.06532 6.07713 6.10030 Alpha virt. eigenvalues -- 6.13642 6.15956 6.17676 6.20317 6.22645 Alpha virt. eigenvalues -- 6.28294 6.30564 6.39138 6.40169 6.40783 Alpha virt. eigenvalues -- 6.43292 6.47464 6.53453 6.54734 6.61250 Alpha virt. eigenvalues -- 6.66653 6.69865 6.71938 6.77736 6.79034 Alpha virt. eigenvalues -- 6.80832 6.82269 6.86383 6.87894 6.89796 Alpha virt. eigenvalues -- 6.93164 6.98847 7.00644 7.01041 7.03350 Alpha virt. eigenvalues -- 7.11018 7.16217 7.16675 7.18732 7.21941 Alpha virt. eigenvalues -- 7.22632 7.27863 7.30675 7.40983 7.46322 Alpha virt. eigenvalues -- 7.47841 22.20680 22.28145 22.31757 22.34936 Alpha virt. eigenvalues -- 22.37026 22.38133 22.43445 22.54158 22.56169 Alpha virt. eigenvalues -- 22.60060 22.66899 22.67475 22.72820 22.76010 Alpha virt. eigenvalues -- 22.79551 22.83211 22.94027 23.07186 23.41905 Alpha virt. eigenvalues -- 23.47783 23.49843 32.56912 32.64899 43.82391 Alpha virt. eigenvalues -- 44.03337 44.06434 44.27682 44.44777 44.57833 Alpha virt. eigenvalues -- 105.34401 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.104264 2 C -0.134808 3 C -0.149403 4 C -0.286586 5 C 0.381348 6 C 0.245344 7 H 0.170885 8 H 0.160770 9 H 0.142787 10 H 0.150488 11 O -0.372493 12 C 0.266426 13 O -0.258157 14 O -0.376346 15 O -0.386655 16 H 0.125290 17 C 0.359913 18 C -0.392751 19 H 0.136053 20 H 0.128094 21 H 0.126531 22 C -0.385263 23 H 0.133425 24 H 0.129883 25 H 0.125146 26 C -0.226618 27 H 0.173084 28 Pd 0.059688 29 C -0.150723 30 H 0.146112 31 C 0.270650 32 C -0.197881 33 C -0.207495 34 C -0.107562 35 C -0.180133 36 H 0.145157 37 H 0.151724 38 H 0.147147 39 H 0.153491 40 H 0.154897 41 H 0.148106 42 H 0.116626 43 O -0.516395 44 H 0.133391 45 C 0.426395 46 C -0.390338 47 O -0.557459 48 H 0.121897 49 N -0.063406 50 C 0.034744 51 H 0.188539 52 C -0.292335 53 H 0.189856 54 H 0.193182 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066621 2 C 0.025963 3 C 0.001086 4 C -0.143799 5 C 0.381348 6 C 0.370634 11 O -0.372493 12 C 0.266426 13 O -0.258157 14 O -0.376346 15 O -0.386655 17 C 0.359913 18 C -0.002074 22 C 0.003191 26 C 0.229876 28 Pd 0.059688 29 C 0.022361 31 C 0.270650 32 C -0.051769 33 C -0.062338 34 C 0.044162 35 C -0.032986 43 O -0.516395 45 C 0.426395 46 C -0.018424 47 O -0.557459 49 N -0.063406 50 C 0.034744 52 C 0.279242 Electronic spatial extent (au): = 11637.5879 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.0535 Y= 3.3336 Z= -1.3231 Tot= 8.8161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -196.7466 YY= -125.4442 ZZ= -191.4036 XY= 21.3937 XZ= -9.4754 YZ= 1.8030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.5485 YY= 45.7539 ZZ= -20.2055 XY= 21.3937 XZ= -9.4754 YZ= 1.8030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 93.2931 YYY= 295.5332 ZZZ= -17.2869 XYY= 11.9195 XXY= -30.5347 XXZ= 23.5249 XZZ= -5.0209 YZZ= -2.8193 YYZ= 0.1802 XYZ= -2.0134 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9097.3738 YYYY= -3822.2582 ZZZZ= -1112.9536 XXXY= 259.1729 XXXZ= -161.6636 YYYX= 94.3986 YYYZ= -92.8170 ZZZX= -20.0547 ZZZY= -22.7287 XXYY= -2253.8382 XXZZ= -1856.0642 YYZZ= -986.8299 XXYZ= 109.0672 YYXZ= -16.2861 ZZXY= 68.5708 N-N= 3.279948387875D+03 E-N=-9.921678747594D+03 KE= 1.363023609833D+03 1\1\GINC-HEBBE12-9\SP\RB3LYP\Gen\C21H25N1O6Pd1\DPETTER\11-Sep-2019\0\\ # B3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=aceto nitrile,SMD)\\TS2_OAc-Ztu_ts1_B3LYP-TZVP_SP\\0,1\C,0,0.76131,-0.21575, -0.97596\C,0,0.09113,-1.45457,-1.25317\C,0,0.64949,-2.72696,-0.76878\C ,0,1.65389,-2.75788,0.11694\C,0,2.00477,-0.24191,-0.09198\C,0,2.21334, -1.51886,0.74762\H,0,0.88346,0.46334,-1.82405\H,0,-0.42273,-1.5088,-2. 21234\H,0,2.07271,-3.70429,0.46184\H,0,0.20349,-3.64407,-1.15453\O,0,3 .13971,-0.28155,-0.95701\C,0,2.0583,0.9983,0.83089\O,0,2.553,2.06128,0 .2079\O,0,1.68735,0.99792,1.9847\O,0,3.6366,-1.56185,0.86658\H,0,1.806 29,-1.4,1.76013\C,0,4.21948,-0.97349,-0.30494\C,0,4.73859,-2.03921,-1. 25781\H,0,3.92966,-2.72799,-1.52786\H,0,5.12715,-1.56677,-2.16992\H,0, 5.55069,-2.60268,-0.78081\C,0,5.29627,0.00406,0.1402\H,0,4.8733,0.7604 5,0.81109\H,0,6.09209,-0.53627,0.66968\H,0,5.7318,0.50274,-0.73506\C,0 ,2.70703,3.26316,0.98348\H,0,-0.65181,-1.89775,1.74742\Pd,0,-1.04024,0 .43288,-0.18183\C,0,-1.53114,-2.11951,1.14175\H,0,-2.4234,-3.39487,2.6 3577\C,0,-1.66676,-1.5474,-0.13448\C,0,-2.51833,-2.97595,1.63226\C,0,- 2.75193,-1.908,-0.94899\C,0,-3.61871,-3.30883,0.83084\C,0,-3.72795,-2. 78197,-0.46215\H,0,-2.84431,-1.49028,-1.95125\H,0,-4.38231,-3.99103,1. 20883\H,0,-4.57754,-3.0501,-1.09315\H,0,3.4943,3.11932,1.73517\H,0,2.9 988,4.04161,0.27317\H,0,1.76934,3.52587,1.48623\H,0,-5.95579,1.9877,-0 .05747\O,0,-3.82538,1.39464,-1.36654\H,0,-5.70526,0.37302,0.65819\C,0, -3.91657,1.2406,-0.13695\C,0,-5.27185,1.37963,0.54737\O,0,-2.95019,0.9 3384,0.65028\H,0,-5.16674,1.81014,1.55206\N,0,-0.54625,2.44812,-0.2489 3\C,0,-0.36224,3.58321,-0.34642\H,0,0.80021,5.17221,-1.04679\C,0,-0.11 302,5.00633,-0.45893\H,0,0.01585,5.43396,0.54495\H,0,-0.96394,5.49078, -0.95678\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.9409505\RMSD=2.9 22e-09\Dipole=3.1685031,1.3115596,-0.520549\Quadrupole=-18.9946661,34. 0169545,-15.0222883,15.9056489,-7.0447151,1.3404762\PG=C01 [X(C21H25N1 O6Pd1)]\\@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 8 hours 11 minutes 18.4 seconds. Elapsed time: 0 days 0 hours 24 minutes 37.1 seconds. File lengths (MBytes): RWF= 815 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 11 21:17:15 2019.