Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4631210/Gau-5540.inp" -scrdir="/local/tmp.4631210/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 5541. 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 17-Sep-2019 ****************************************** %Chk=TS5_OAc-Zcu_ts2_M06-TZVP_SP.chk %mem=16GB %nprocshared=20 Will use up to 20 processors via shared memory. ------------------------------------------------------- #M06/gen pseudo=read SP scrf=(solvent=acetonitrile,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=-54/1,2,3; 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; --------------------------- TS5_OAc-Zcu_ts2_M06-TZVP_SP --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6633 -0.18937 -1.1695 C 0.33845 -0.97282 -1.81431 C 0.28885 -2.44151 -1.78433 C -0.66861 -3.10343 -1.12241 C -1.70993 -0.86468 -0.26722 C -1.71842 -2.43796 -0.28847 H -1.03226 0.6658 -1.74022 H 0.77445 -0.5409 -2.71509 H -0.69752 -4.19445 -1.13758 H 1.05777 -2.97592 -2.34257 O -1.47843 -0.55687 1.09922 C -3.05714 -0.31539 -0.77058 O -3.4554 0.75367 -0.09715 O -3.63674 -0.77782 -1.73257 O -1.48522 -2.80123 1.07997 H -2.71313 -2.79308 -0.59679 C -1.82478 -1.68582 1.89782 C -0.94777 -1.68439 3.1333 H 0.10754 -1.64996 2.8419 H -1.18038 -0.80859 3.75214 H -1.13435 -2.58934 3.72449 C -3.31627 -1.69397 2.23823 H -3.94054 -1.75313 1.33847 H -3.54328 -2.56324 2.86853 H -3.57665 -0.77954 2.78585 C -4.63327 1.42983 -0.56873 H 3.11171 0.16431 -2.35065 Pd 0.86398 0.80628 -0.19275 C 3.20586 -0.54142 -1.52392 H 5.27913 -0.98091 -1.93742 C 2.10802 -0.7881 -0.68289 C 4.42407 -1.18633 -1.29019 C 2.22106 -1.73868 0.34602 C 4.54788 -2.09212 -0.22901 C 3.44363 -2.3688 0.58807 H 1.34792 -1.98933 0.94838 H 5.49936 -2.59603 -0.04964 H 3.53176 -3.08684 1.40534 H -4.46587 1.81378 -1.58279 H -5.49143 0.74597 -0.56726 H -4.80232 2.25377 0.12971 H -3.03699 4.15189 -0.29938 O -1.19038 2.94244 -1.5925 H -2.53005 3.48638 1.29435 C -1.19548 3.0099 -0.35133 C -2.18402 3.93113 0.35295 O -0.40175 2.37992 0.43667 H -1.67478 4.87713 0.5933 N 2.51719 1.79173 0.7133 C 3.44131 2.2895 1.19476 H 4.84204 3.84153 1.26483 C 4.60499 2.90962 1.79716 H 5.4603 2.22259 1.73126 H 4.39688 3.13496 2.85255 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 -0.663300 -0.189370 -1.169500 2 6 0 0.338450 -0.972819 -1.814310 3 6 0 0.288851 -2.441509 -1.784330 4 6 0 -0.668609 -3.103430 -1.122410 5 6 0 -1.709930 -0.864680 -0.267220 6 6 0 -1.718419 -2.437960 -0.288470 7 1 0 -1.032261 0.665800 -1.740220 8 1 0 0.774450 -0.540899 -2.715090 9 1 0 -0.697518 -4.194450 -1.137580 10 1 0 1.057771 -2.975919 -2.342570 11 8 0 -1.478430 -0.556870 1.099220 12 6 0 -3.057140 -0.315391 -0.770580 13 8 0 -3.455401 0.753669 -0.097150 14 8 0 -3.636740 -0.777822 -1.732570 15 8 0 -1.485219 -2.801230 1.079970 16 1 0 -2.713129 -2.793081 -0.596790 17 6 0 -1.824780 -1.685821 1.897820 18 6 0 -0.947770 -1.684390 3.133300 19 1 0 0.107540 -1.649959 2.841900 20 1 0 -1.180380 -0.808590 3.752140 21 1 0 -1.134349 -2.589340 3.724490 22 6 0 -3.316270 -1.693971 2.238230 23 1 0 -3.940540 -1.753132 1.338470 24 1 0 -3.543279 -2.563242 2.868530 25 1 0 -3.576650 -0.779542 2.785850 26 6 0 -4.633271 1.429828 -0.568730 27 1 0 3.111709 0.164312 -2.350650 28 46 0 0.863979 0.806281 -0.192750 29 6 0 3.205860 -0.541418 -1.523920 30 1 0 5.279130 -0.980906 -1.937420 31 6 0 2.108020 -0.788098 -0.682890 32 6 0 4.424070 -1.186327 -1.290190 33 6 0 2.221060 -1.738678 0.346020 34 6 0 4.547881 -2.092117 -0.229010 35 6 0 3.443631 -2.368797 0.588070 36 1 0 1.347921 -1.989329 0.948380 37 1 0 5.499361 -2.596026 -0.049640 38 1 0 3.531761 -3.086837 1.405340 39 1 0 -4.465872 1.813778 -1.582790 40 1 0 -5.491431 0.745967 -0.567260 41 1 0 -4.802322 2.253768 0.129710 42 1 0 -3.036993 4.151889 -0.299380 43 8 0 -1.190382 2.942440 -1.592500 44 1 0 -2.530053 3.486379 1.294350 45 6 0 -1.195482 3.009900 -0.351330 46 6 0 -2.184023 3.931129 0.352950 47 8 0 -0.401752 2.379920 0.436670 48 1 0 -1.674783 4.877130 0.593300 49 7 0 2.517188 1.791732 0.713300 50 6 0 3.441308 2.289503 1.194760 51 1 0 4.842037 3.841533 1.264830 52 6 0 4.604988 2.909623 1.797160 53 1 0 5.460298 2.222594 1.731260 54 1 0 4.396878 3.134963 2.852550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2092566 0.1388117 0.1087374 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 3321.9513846769 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. ------------------------------------------------------------------------------ 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 = 3321.9469518361 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 75390 LenP2D= 155766. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 5.32D-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= 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 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= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3041. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1437 120. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3041. Iteration 1 A^-1*A deviation from orthogonality is 6.62D-13 for 2546 2501. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.05411 SCF Done: E(RM06) = -1448.97553780 A.U. after 18 cycles NFock= 18 Conv=0.30D-08 -V/T= 2.0636 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.78 (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 -- -19.26082 -19.22338 -19.22265 -19.20121 -19.16873 Alpha occ. eigenvalues -- -19.14417 -14.41659 -10.37202 -10.34656 -10.32411 Alpha occ. eigenvalues -- -10.32295 -10.30919 -10.30558 -10.29796 -10.28613 Alpha occ. eigenvalues -- -10.27048 -10.26831 -10.26002 -10.25346 -10.25077 Alpha occ. eigenvalues -- -10.24654 -10.24646 -10.24636 -10.24529 -10.24501 Alpha occ. eigenvalues -- -10.22505 -10.22482 -10.21689 -3.45343 -2.15685 Alpha occ. eigenvalues -- -2.15421 -2.12480 -1.13800 -1.11590 -1.04852 Alpha occ. eigenvalues -- -1.04686 -1.02647 -0.96440 -0.94316 -0.87310 Alpha occ. eigenvalues -- -0.86158 -0.80667 -0.77951 -0.77805 -0.75946 Alpha occ. eigenvalues -- -0.75858 -0.74823 -0.72637 -0.71934 -0.70556 Alpha occ. eigenvalues -- -0.65881 -0.63476 -0.61516 -0.60479 -0.59951 Alpha occ. eigenvalues -- -0.58554 -0.55151 -0.53616 -0.52921 -0.52610 Alpha occ. eigenvalues -- -0.52125 -0.51724 -0.50581 -0.49713 -0.49293 Alpha occ. eigenvalues -- -0.48033 -0.47295 -0.46748 -0.46540 -0.46384 Alpha occ. eigenvalues -- -0.46327 -0.45968 -0.45419 -0.44712 -0.44561 Alpha occ. eigenvalues -- -0.43988 -0.43923 -0.43191 -0.43159 -0.41559 Alpha occ. eigenvalues -- -0.41253 -0.40707 -0.40178 -0.40111 -0.39600 Alpha occ. eigenvalues -- -0.39127 -0.38789 -0.38380 -0.37880 -0.37475 Alpha occ. eigenvalues -- -0.37188 -0.37048 -0.36328 -0.35819 -0.35538 Alpha occ. eigenvalues -- -0.34965 -0.34052 -0.33179 -0.32728 -0.32501 Alpha occ. eigenvalues -- -0.30098 -0.29303 -0.28796 -0.28086 -0.27506 Alpha occ. eigenvalues -- -0.27380 -0.27211 -0.26601 -0.25306 -0.25135 Alpha occ. eigenvalues -- -0.24026 -0.23528 Alpha virt. eigenvalues -- -0.06934 -0.03543 -0.01813 0.00024 0.00696 Alpha virt. eigenvalues -- 0.01018 0.01243 0.02246 0.02649 0.03004 Alpha virt. eigenvalues -- 0.03695 0.04934 0.05240 0.05601 0.06284 Alpha virt. eigenvalues -- 0.06877 0.07381 0.07516 0.07699 0.08238 Alpha virt. eigenvalues -- 0.08501 0.08818 0.09360 0.09986 0.10130 Alpha virt. eigenvalues -- 0.10562 0.10610 0.11126 0.11330 0.11831 Alpha virt. eigenvalues -- 0.12007 0.12482 0.12861 0.13035 0.13398 Alpha virt. eigenvalues -- 0.13664 0.13872 0.14186 0.14925 0.15368 Alpha virt. eigenvalues -- 0.15435 0.15982 0.16099 0.16480 0.17252 Alpha virt. eigenvalues -- 0.17442 0.17768 0.18190 0.18572 0.18890 Alpha virt. eigenvalues -- 0.19157 0.19348 0.19851 0.20390 0.20950 Alpha virt. eigenvalues -- 0.21327 0.21630 0.22023 0.22204 0.22307 Alpha virt. eigenvalues -- 0.22798 0.23543 0.23675 0.23755 0.24255 Alpha virt. eigenvalues -- 0.24555 0.25048 0.25487 0.25603 0.26339 Alpha virt. eigenvalues -- 0.26752 0.26877 0.27401 0.27524 0.28088 Alpha virt. eigenvalues -- 0.28819 0.29041 0.29405 0.30050 0.30228 Alpha virt. eigenvalues -- 0.30736 0.30888 0.31384 0.31696 0.31807 Alpha virt. eigenvalues -- 0.32263 0.32775 0.33174 0.33506 0.33897 Alpha virt. eigenvalues -- 0.34601 0.34752 0.35183 0.35468 0.35674 Alpha virt. eigenvalues -- 0.36053 0.36200 0.36260 0.36744 0.36970 Alpha virt. eigenvalues -- 0.37234 0.37368 0.37975 0.38218 0.38292 Alpha virt. eigenvalues -- 0.38528 0.38988 0.39064 0.39273 0.39651 Alpha virt. eigenvalues -- 0.40050 0.40441 0.40731 0.40868 0.41180 Alpha virt. eigenvalues -- 0.41579 0.41783 0.42058 0.42272 0.42366 Alpha virt. eigenvalues -- 0.42619 0.42847 0.43017 0.43137 0.43420 Alpha virt. eigenvalues -- 0.43629 0.44057 0.44305 0.44523 0.44780 Alpha virt. eigenvalues -- 0.45007 0.45525 0.45814 0.45898 0.46488 Alpha virt. eigenvalues -- 0.46626 0.47099 0.47239 0.47434 0.47862 Alpha virt. eigenvalues -- 0.48030 0.48677 0.49081 0.49606 0.49742 Alpha virt. eigenvalues -- 0.50698 0.51040 0.51464 0.52135 0.53215 Alpha virt. eigenvalues -- 0.53665 0.53832 0.54261 0.54492 0.54650 Alpha virt. eigenvalues -- 0.55674 0.55949 0.56100 0.56693 0.57534 Alpha virt. eigenvalues -- 0.57772 0.58019 0.58425 0.59126 0.59880 Alpha virt. eigenvalues -- 0.60145 0.60400 0.60692 0.61054 0.61423 Alpha virt. eigenvalues -- 0.62115 0.62626 0.63021 0.63593 0.64200 Alpha virt. eigenvalues -- 0.64532 0.64669 0.65117 0.65519 0.65813 Alpha virt. eigenvalues -- 0.66717 0.66980 0.67177 0.67656 0.68424 Alpha virt. eigenvalues -- 0.69223 0.70157 0.70781 0.70852 0.71884 Alpha virt. eigenvalues -- 0.72266 0.72424 0.73029 0.74270 0.74749 Alpha virt. eigenvalues -- 0.75064 0.75373 0.75489 0.76154 0.77266 Alpha virt. eigenvalues -- 0.77778 0.78266 0.79081 0.79883 0.79996 Alpha virt. eigenvalues -- 0.80711 0.80967 0.81587 0.82283 0.82789 Alpha virt. eigenvalues -- 0.83116 0.83795 0.84627 0.84752 0.85826 Alpha virt. eigenvalues -- 0.86232 0.86716 0.87246 0.87669 0.88113 Alpha virt. eigenvalues -- 0.88207 0.89362 0.89729 0.90170 0.90844 Alpha virt. eigenvalues -- 0.91514 0.91795 0.92225 0.93054 0.93710 Alpha virt. eigenvalues -- 0.94041 0.94891 0.95394 0.95527 0.96006 Alpha virt. eigenvalues -- 0.96590 0.96767 0.97862 0.98943 0.99489 Alpha virt. eigenvalues -- 0.99867 1.00385 1.01062 1.01378 1.02454 Alpha virt. eigenvalues -- 1.02731 1.03166 1.04397 1.04727 1.05449 Alpha virt. eigenvalues -- 1.05580 1.06594 1.06704 1.07152 1.07705 Alpha virt. eigenvalues -- 1.08247 1.08484 1.09372 1.10192 1.10326 Alpha virt. eigenvalues -- 1.11114 1.11664 1.12049 1.12216 1.13205 Alpha virt. eigenvalues -- 1.13400 1.14164 1.14477 1.15116 1.16155 Alpha virt. eigenvalues -- 1.16486 1.17043 1.17146 1.18425 1.19384 Alpha virt. eigenvalues -- 1.19920 1.20285 1.20500 1.20771 1.21796 Alpha virt. eigenvalues -- 1.22259 1.22699 1.23829 1.24314 1.24519 Alpha virt. eigenvalues -- 1.24853 1.26186 1.26795 1.27017 1.27655 Alpha virt. eigenvalues -- 1.28193 1.28307 1.29249 1.29442 1.30314 Alpha virt. eigenvalues -- 1.31138 1.31270 1.31829 1.32512 1.32812 Alpha virt. eigenvalues -- 1.33589 1.35323 1.35778 1.37452 1.38124 Alpha virt. eigenvalues -- 1.38873 1.39575 1.40323 1.41433 1.42677 Alpha virt. eigenvalues -- 1.42783 1.43450 1.45274 1.45493 1.45968 Alpha virt. eigenvalues -- 1.46461 1.46525 1.46864 1.47192 1.47453 Alpha virt. eigenvalues -- 1.48172 1.48348 1.48436 1.49210 1.49628 Alpha virt. eigenvalues -- 1.50069 1.50377 1.51269 1.51784 1.52399 Alpha virt. eigenvalues -- 1.52536 1.52785 1.52958 1.53388 1.53799 Alpha virt. eigenvalues -- 1.54350 1.54978 1.55321 1.55729 1.56135 Alpha virt. eigenvalues -- 1.56543 1.56980 1.57451 1.58208 1.58551 Alpha virt. eigenvalues -- 1.59433 1.59491 1.60037 1.60293 1.60479 Alpha virt. eigenvalues -- 1.60956 1.61224 1.62526 1.62766 1.63270 Alpha virt. eigenvalues -- 1.64052 1.64931 1.65448 1.66307 1.67521 Alpha virt. eigenvalues -- 1.67787 1.68633 1.69329 1.69636 1.70237 Alpha virt. eigenvalues -- 1.70669 1.71524 1.72209 1.72553 1.73060 Alpha virt. eigenvalues -- 1.74161 1.74417 1.75545 1.76275 1.76790 Alpha virt. eigenvalues -- 1.77278 1.78572 1.79178 1.80017 1.80550 Alpha virt. eigenvalues -- 1.80690 1.81870 1.82415 1.83094 1.83619 Alpha virt. eigenvalues -- 1.84369 1.84867 1.85392 1.87019 1.87591 Alpha virt. eigenvalues -- 1.87985 1.88405 1.89693 1.90898 1.91593 Alpha virt. eigenvalues -- 1.92140 1.92736 1.93307 1.93563 1.94015 Alpha virt. eigenvalues -- 1.94446 1.94908 1.95178 1.95480 1.96744 Alpha virt. eigenvalues -- 1.96965 1.97306 1.98078 1.98688 1.99620 Alpha virt. eigenvalues -- 2.00098 2.00812 2.01129 2.02337 2.02851 Alpha virt. eigenvalues -- 2.03352 2.04281 2.04785 2.05169 2.05396 Alpha virt. eigenvalues -- 2.06015 2.07664 2.08307 2.08539 2.09247 Alpha virt. eigenvalues -- 2.09909 2.10460 2.11030 2.12205 2.12450 Alpha virt. eigenvalues -- 2.13050 2.13282 2.14225 2.15466 2.15604 Alpha virt. eigenvalues -- 2.16541 2.16955 2.17952 2.18824 2.19071 Alpha virt. eigenvalues -- 2.19647 2.19714 2.20617 2.21080 2.21867 Alpha virt. eigenvalues -- 2.22140 2.22680 2.23180 2.23814 2.24230 Alpha virt. eigenvalues -- 2.24760 2.25357 2.26121 2.26631 2.27227 Alpha virt. eigenvalues -- 2.27704 2.28167 2.29334 2.29871 2.30442 Alpha virt. eigenvalues -- 2.31059 2.31736 2.32294 2.32843 2.33525 Alpha virt. eigenvalues -- 2.34309 2.34623 2.34925 2.35198 2.35902 Alpha virt. eigenvalues -- 2.36204 2.36672 2.37185 2.38077 2.38400 Alpha virt. eigenvalues -- 2.39487 2.39867 2.39997 2.41055 2.41292 Alpha virt. eigenvalues -- 2.41723 2.42777 2.43595 2.44289 2.44689 Alpha virt. eigenvalues -- 2.45024 2.45477 2.46748 2.46872 2.47067 Alpha virt. eigenvalues -- 2.47889 2.48583 2.48966 2.49983 2.50219 Alpha virt. eigenvalues -- 2.50978 2.51398 2.51609 2.52184 2.52809 Alpha virt. eigenvalues -- 2.53112 2.53566 2.54028 2.54203 2.55110 Alpha virt. eigenvalues -- 2.55931 2.56706 2.57116 2.58039 2.58295 Alpha virt. eigenvalues -- 2.58721 2.59013 2.59449 2.60096 2.60245 Alpha virt. eigenvalues -- 2.60567 2.60811 2.61465 2.61944 2.62381 Alpha virt. eigenvalues -- 2.63368 2.63814 2.64889 2.65111 2.65207 Alpha virt. eigenvalues -- 2.65917 2.66274 2.66403 2.67471 2.67926 Alpha virt. eigenvalues -- 2.68298 2.68933 2.69458 2.69905 2.70302 Alpha virt. eigenvalues -- 2.70933 2.71261 2.72544 2.72952 2.73545 Alpha virt. eigenvalues -- 2.74248 2.74295 2.75286 2.76335 2.77057 Alpha virt. eigenvalues -- 2.77224 2.77254 2.77553 2.77878 2.78806 Alpha virt. eigenvalues -- 2.78990 2.79756 2.80212 2.81463 2.81750 Alpha virt. eigenvalues -- 2.81985 2.82568 2.83028 2.83340 2.83789 Alpha virt. eigenvalues -- 2.84381 2.84863 2.86521 2.86738 2.87563 Alpha virt. eigenvalues -- 2.87980 2.88379 2.89032 2.89601 2.90093 Alpha virt. eigenvalues -- 2.90760 2.91181 2.91791 2.92921 2.94120 Alpha virt. eigenvalues -- 2.94628 2.94837 2.95508 2.96332 2.97009 Alpha virt. eigenvalues -- 2.97860 2.98788 2.99533 2.99653 3.00520 Alpha virt. eigenvalues -- 3.00821 3.01924 3.02197 3.02759 3.02831 Alpha virt. eigenvalues -- 3.03309 3.04028 3.04934 3.05554 3.05999 Alpha virt. eigenvalues -- 3.06481 3.07637 3.07863 3.08330 3.08631 Alpha virt. eigenvalues -- 3.09008 3.09606 3.10173 3.10232 3.10652 Alpha virt. eigenvalues -- 3.11245 3.11624 3.11991 3.12251 3.13241 Alpha virt. eigenvalues -- 3.13630 3.14039 3.14236 3.15513 3.15860 Alpha virt. eigenvalues -- 3.16809 3.17351 3.17843 3.18138 3.18840 Alpha virt. eigenvalues -- 3.18968 3.19290 3.19918 3.20452 3.20864 Alpha virt. eigenvalues -- 3.21390 3.22234 3.22680 3.23049 3.23201 Alpha virt. eigenvalues -- 3.23978 3.24740 3.25055 3.25372 3.26066 Alpha virt. eigenvalues -- 3.26641 3.26840 3.27030 3.27915 3.28139 Alpha virt. eigenvalues -- 3.29305 3.29737 3.30036 3.30204 3.30551 Alpha virt. eigenvalues -- 3.31161 3.31840 3.32517 3.33060 3.33696 Alpha virt. eigenvalues -- 3.33850 3.34402 3.34696 3.35015 3.35498 Alpha virt. eigenvalues -- 3.35920 3.36800 3.38127 3.38809 3.38907 Alpha virt. eigenvalues -- 3.39511 3.40270 3.40618 3.41164 3.41831 Alpha virt. eigenvalues -- 3.42542 3.42888 3.43432 3.44109 3.44392 Alpha virt. eigenvalues -- 3.45407 3.45658 3.46016 3.46622 3.46805 Alpha virt. eigenvalues -- 3.47763 3.48140 3.48445 3.48940 3.49248 Alpha virt. eigenvalues -- 3.49734 3.50823 3.51382 3.51492 3.52194 Alpha virt. eigenvalues -- 3.52871 3.53332 3.53855 3.54802 3.55775 Alpha virt. eigenvalues -- 3.56868 3.57075 3.57696 3.58087 3.58977 Alpha virt. eigenvalues -- 3.59186 3.59452 3.59759 3.60567 3.61147 Alpha virt. eigenvalues -- 3.61966 3.63003 3.63897 3.64325 3.65054 Alpha virt. eigenvalues -- 3.65805 3.66106 3.66903 3.67825 3.68372 Alpha virt. eigenvalues -- 3.68810 3.69603 3.70064 3.70848 3.71896 Alpha virt. eigenvalues -- 3.73259 3.74425 3.74927 3.75816 3.77084 Alpha virt. eigenvalues -- 3.78874 3.80488 3.80550 3.82075 3.82801 Alpha virt. eigenvalues -- 3.83013 3.83522 3.84866 3.85527 3.86262 Alpha virt. eigenvalues -- 3.87243 3.88176 3.89539 3.90549 3.91180 Alpha virt. eigenvalues -- 3.92317 3.92912 3.93807 3.94078 3.94844 Alpha virt. eigenvalues -- 3.95806 3.96244 3.96485 3.97445 3.98002 Alpha virt. eigenvalues -- 3.98833 4.00117 4.01108 4.02117 4.02758 Alpha virt. eigenvalues -- 4.03185 4.04558 4.05830 4.06346 4.06764 Alpha virt. eigenvalues -- 4.07289 4.08267 4.09627 4.09837 4.12249 Alpha virt. eigenvalues -- 4.13480 4.14199 4.14489 4.14911 4.15801 Alpha virt. eigenvalues -- 4.16560 4.17654 4.18238 4.18824 4.19281 Alpha virt. eigenvalues -- 4.20097 4.22155 4.22487 4.22865 4.23904 Alpha virt. eigenvalues -- 4.24743 4.25468 4.25584 4.26304 4.26882 Alpha virt. eigenvalues -- 4.27621 4.28182 4.29611 4.30629 4.31176 Alpha virt. eigenvalues -- 4.31770 4.32233 4.32978 4.33688 4.36742 Alpha virt. eigenvalues -- 4.38054 4.41216 4.42832 4.43029 4.45091 Alpha virt. eigenvalues -- 4.47605 4.52574 4.52923 4.54389 4.54868 Alpha virt. eigenvalues -- 4.56783 4.57415 4.58414 4.60493 4.61286 Alpha virt. eigenvalues -- 4.64464 4.65995 4.66317 4.67106 4.70327 Alpha virt. eigenvalues -- 4.71418 4.71736 4.73510 4.76791 4.77679 Alpha virt. eigenvalues -- 4.78850 4.82000 4.83425 4.86378 4.87220 Alpha virt. eigenvalues -- 4.89953 4.91883 4.93211 4.93391 4.96322 Alpha virt. eigenvalues -- 5.01129 5.01600 5.02371 5.03861 5.07201 Alpha virt. eigenvalues -- 5.10330 5.11251 5.12968 5.15720 5.19760 Alpha virt. eigenvalues -- 5.20344 5.21866 5.22728 5.23954 5.26116 Alpha virt. eigenvalues -- 5.26896 5.28575 5.29923 5.30671 5.35868 Alpha virt. eigenvalues -- 5.38666 5.40053 5.42246 5.45950 5.49896 Alpha virt. eigenvalues -- 5.50160 5.52192 5.54039 5.56949 5.57829 Alpha virt. eigenvalues -- 5.59187 5.61051 5.63822 5.64058 5.65166 Alpha virt. eigenvalues -- 5.70769 5.75566 5.80050 5.83099 5.84065 Alpha virt. eigenvalues -- 5.84858 5.87413 5.90040 5.94021 5.96581 Alpha virt. eigenvalues -- 6.02637 6.05889 6.08377 6.09448 6.10758 Alpha virt. eigenvalues -- 6.11212 6.17322 6.17643 6.19327 6.22331 Alpha virt. eigenvalues -- 6.28378 6.32375 6.38929 6.41727 6.45799 Alpha virt. eigenvalues -- 6.51545 6.55623 6.59283 6.61940 6.69079 Alpha virt. eigenvalues -- 6.75067 6.75222 6.81873 6.82438 6.84457 Alpha virt. eigenvalues -- 6.88499 6.89495 6.90969 6.92883 6.96893 Alpha virt. eigenvalues -- 6.97731 7.01394 7.05367 7.05642 7.07911 Alpha virt. eigenvalues -- 7.13537 7.18404 7.20598 7.23035 7.25479 Alpha virt. eigenvalues -- 7.29938 7.33678 7.40779 7.48539 7.51882 Alpha virt. eigenvalues -- 7.55506 22.14339 22.30470 22.32046 22.33317 Alpha virt. eigenvalues -- 22.34355 22.36076 22.40600 22.52109 22.55629 Alpha virt. eigenvalues -- 22.59225 22.61335 22.65179 22.70943 22.73101 Alpha virt. eigenvalues -- 22.82122 22.87871 22.94813 23.05515 23.42200 Alpha virt. eigenvalues -- 23.46578 23.48221 32.51075 32.87201 43.86669 Alpha virt. eigenvalues -- 44.02243 44.06877 44.23700 44.51618 44.68391 Alpha virt. eigenvalues -- 106.40750 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.225900 2 C -0.035946 3 C -0.177839 4 C -0.203133 5 C 0.231616 6 C 0.160504 7 H 0.238140 8 H 0.202986 9 H 0.145020 10 H 0.155553 11 O -0.323719 12 C 0.304097 13 O -0.289831 14 O -0.438189 15 O -0.397881 16 H 0.125255 17 C 0.297596 18 C -0.305402 19 H 0.113204 20 H 0.132364 21 H 0.131950 22 C -0.335700 23 H 0.114809 24 H 0.129173 25 H 0.131692 26 C -0.156658 27 H 0.161275 28 Pd 0.309670 29 C -0.233611 30 H 0.135808 31 C 0.043152 32 C -0.136357 33 C -0.208242 34 C -0.091269 35 C -0.178245 36 H 0.171073 37 H 0.139772 38 H 0.132841 39 H 0.145436 40 H 0.136194 41 H 0.142803 42 H 0.105216 43 O -0.570549 44 H 0.112660 45 C 0.498049 46 C -0.359671 47 O -0.549886 48 H 0.132515 49 N -0.315873 50 C 0.235532 51 H 0.173254 52 C -0.199457 53 H 0.171207 54 H 0.172943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012240 2 C 0.167041 3 C -0.022286 4 C -0.058113 5 C 0.231616 6 C 0.285758 11 O -0.323719 12 C 0.304097 13 O -0.289831 14 O -0.438189 15 O -0.397881 17 C 0.297596 18 C 0.072116 22 C 0.039974 26 C 0.267775 28 Pd 0.309670 29 C -0.072336 31 C 0.043152 32 C -0.000549 33 C -0.037170 34 C 0.048503 35 C -0.045404 43 O -0.570549 45 C 0.498049 46 C -0.009280 47 O -0.549886 49 N -0.315873 50 C 0.235532 52 C 0.317947 Electronic spatial extent (au): = 10750.4477 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.1957 Y= -2.2174 Z= 5.1427 Tot= 10.7668 Quadrupole moment (field-independent basis, Debye-Ang): XX= -128.7675 YY= -178.9402 ZZ= -178.1323 XY= 14.6061 XZ= -2.8942 YZ= 13.6711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 33.1792 YY= -16.9935 ZZ= -16.1856 XY= 14.6061 XZ= -2.8942 YZ= 13.6711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 186.6397 YYY= 65.9532 ZZZ= 42.1558 XYY= 80.3399 XXY= 136.1768 XXZ= 88.1827 XZZ= 63.1587 YZZ= 8.0233 YYZ= 53.4771 XYZ= 41.7961 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6218.8696 YYYY= -4400.9655 ZZZZ= -2001.4584 XXXY= 244.9431 XXXZ= 133.3797 YYYX= 285.7173 YYYZ= 189.2849 ZZZX= -50.6769 ZZZY= 4.7056 XXYY= -1602.4338 XXZZ= -1533.3393 YYZZ= -1103.5565 XXYZ= 108.4186 YYXZ= 115.6046 ZZXY= 119.3319 N-N= 3.321946951836D+03 E-N=-1.000647857252D+04 KE= 1.362285974587D+03 1\1\GINC-HEBBE25-3\SP\RM06\Gen\C21H25N1O6Pd1\ROOT\17-Sep-2019\0\\#M06/ gen pseudo=read SP scrf=(solvent=acetonitrile,SMD)\\TS5_OAc-Zcu_ts2_M0 6-TZVP_SP\\0,1\C,0,-0.6633,-0.18937,-1.1695\C,0,0.33845,-0.97282,-1.81 431\C,0,0.28885,-2.44151,-1.78433\C,0,-0.66861,-3.10343,-1.12241\C,0,- 1.70993,-0.86468,-0.26722\C,0,-1.71842,-2.43796,-0.28847\H,0,-1.03226, 0.6658,-1.74022\H,0,0.77445,-0.5409,-2.71509\H,0,-0.69752,-4.19445,-1. 13758\H,0,1.05777,-2.97592,-2.34257\O,0,-1.47843,-0.55687,1.09922\C,0, -3.05714,-0.31539,-0.77058\O,0,-3.4554,0.75367,-0.09715\O,0,-3.63674,- 0.77782,-1.73257\O,0,-1.48522,-2.80123,1.07997\H,0,-2.71313,-2.79308,- 0.59679\C,0,-1.82478,-1.68582,1.89782\C,0,-0.94777,-1.68439,3.1333\H,0 ,0.10754,-1.64996,2.8419\H,0,-1.18038,-0.80859,3.75214\H,0,-1.13435,-2 .58934,3.72449\C,0,-3.31627,-1.69397,2.23823\H,0,-3.94054,-1.75313,1.3 3847\H,0,-3.54328,-2.56324,2.86853\H,0,-3.57665,-0.77954,2.78585\C,0,- 4.63327,1.42983,-0.56873\H,0,3.11171,0.16431,-2.35065\Pd,0,0.86398,0.8 0628,-0.19275\C,0,3.20586,-0.54142,-1.52392\H,0,5.27913,-0.98091,-1.93 742\C,0,2.10802,-0.7881,-0.68289\C,0,4.42407,-1.18633,-1.29019\C,0,2.2 2106,-1.73868,0.34602\C,0,4.54788,-2.09212,-0.22901\C,0,3.44363,-2.368 8,0.58807\H,0,1.34792,-1.98933,0.94838\H,0,5.49936,-2.59603,-0.04964\H ,0,3.53176,-3.08684,1.40534\H,0,-4.46587,1.81378,-1.58279\H,0,-5.49143 ,0.74597,-0.56726\H,0,-4.80232,2.25377,0.12971\H,0,-3.03699,4.15189,-0 .29938\O,0,-1.19038,2.94244,-1.5925\H,0,-2.53005,3.48638,1.29435\C,0,- 1.19548,3.0099,-0.35133\C,0,-2.18402,3.93113,0.35295\O,0,-0.40175,2.37 992,0.43667\H,0,-1.67478,4.87713,0.5933\N,0,2.51719,1.79173,0.7133\C,0 ,3.44131,2.2895,1.19476\H,0,4.84204,3.84153,1.26483\C,0,4.60499,2.9096 2,1.79716\H,0,5.4603,2.22259,1.73126\H,0,4.39688,3.13496,2.85255\\Vers ion=ES64L-G16RevB.01\State=1-A\HF=-1448.9755378\RMSD=2.993e-09\Dipole= 3.6178495,-0.8723784,2.0232997\Quadrupole=24.6679043,-12.6342929,-12.0 336113,10.8592924,-2.1517791,10.1641552\PG=C01 [X(C21H25N1O6Pd1)]\\@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 9 hours 0 minutes 49.5 seconds. Elapsed time: 0 days 0 hours 27 minutes 5.7 seconds. File lengths (MBytes): RWF= 810 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Tue Sep 17 13:39:23 2019.