Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4683344/Gau-6013.inp" -scrdir="/local/tmp.4683344/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 6016. 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 30-Sep-2019 ****************************************** %Chk=TS1_OAc-Zti_ts2_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; ----------------------------- TS1_OAc-Zti_ts2_B3LYP-TZVP_SP ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.54112 -2.11448 1.01866 C -0.65638 -2.67347 0.18239 C -0.15641 -1.96653 -1.01102 C -0.80119 -0.75606 -1.42763 C -2.08689 -0.72402 0.81002 C -2.01217 -0.28023 -0.66747 H -1.90078 -2.64575 1.89956 H -0.26108 -3.67169 0.37227 O -3.492 -0.70133 1.06385 C -1.41041 0.26817 1.77661 O -1.71717 1.52658 1.49423 O -0.68932 -0.0743 2.68898 O -3.19784 -0.89044 -1.19169 H -2.10791 0.80919 -0.72667 C -4.20886 -0.77536 -0.19587 C -5.06012 -2.03039 -0.22313 H -4.42673 -2.91099 -0.06207 H -5.82164 -1.98219 0.56569 H -5.56641 -2.11854 -1.19345 C -5.013 0.50702 -0.366 H -4.34698 1.37794 -0.38914 H -5.58651 0.46599 -1.3012 H -5.71305 0.62068 0.4721 C -1.04487 2.55681 2.24737 C 1.79634 -1.56262 -0.3846 C 3.17418 -2.30021 1.47057 C 4.12813 -2.78846 0.56884 C 3.90488 -2.68486 -0.81034 C 2.00043 -1.70848 0.99775 C 2.7373 -2.0845 -1.28788 H 3.34067 -2.38638 2.54584 H 2.56026 -2.01436 -2.36226 H 1.24849 -1.34577 1.69856 H 0.2486 -2.59813 -1.7986 H 5.03852 -3.2624 0.94017 H 0.03902 2.45829 2.11031 H -1.40676 3.50319 1.83446 H -1.30821 2.48058 3.30989 Pd 0.92095 0.25958 -0.89014 H -0.87437 -0.5917 -2.50716 H 4.64107 -3.07613 -1.51537 O 2.84383 1.14122 -0.5197 O 2.2387 2.10054 1.41928 C 3.07546 1.81578 0.5465 C 4.52767 2.25222 0.71157 H 5.12338 1.37686 1.01407 H 4.93597 2.61515 -0.24159 H 4.62155 3.02704 1.48202 H -2.05572 4.40385 -1.11905 C -0.98322 4.49289 -1.34152 H -0.50624 5.1412 -0.59323 C -0.37465 3.17874 -1.29762 N 0.10171 2.12911 -1.24152 H -0.85122 4.92991 -2.34102 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 -1.541121 -2.114479 1.018661 2 6 0 -0.656382 -2.673470 0.182391 3 6 0 -0.156411 -1.966531 -1.011019 4 6 0 -0.801190 -0.756060 -1.427629 5 6 0 -2.086890 -0.724019 0.810021 6 6 0 -2.012169 -0.280229 -0.667469 7 1 0 -1.900782 -2.645749 1.899561 8 1 0 -0.261083 -3.671691 0.372271 9 8 0 -3.492000 -0.701327 1.063851 10 6 0 -1.410409 0.268171 1.776611 11 8 0 -1.717168 1.526581 1.494231 12 8 0 -0.689319 -0.074300 2.688981 13 8 0 -3.197840 -0.890438 -1.191689 14 1 0 -2.107908 0.809191 -0.726669 15 6 0 -4.208860 -0.775357 -0.195869 16 6 0 -5.060121 -2.030386 -0.223129 17 1 0 -4.426732 -2.910986 -0.062069 18 1 0 -5.821641 -1.982185 0.565691 19 1 0 -5.566411 -2.118535 -1.193449 20 6 0 -5.012999 0.507024 -0.365999 21 1 0 -4.346978 1.377944 -0.389139 22 1 0 -5.586509 0.465995 -1.301199 23 1 0 -5.713049 0.620685 0.472101 24 6 0 -1.044867 2.556810 2.247371 25 6 0 1.796339 -1.562623 -0.384599 26 6 0 3.174179 -2.300214 1.470571 27 6 0 4.128128 -2.788465 0.568841 28 6 0 3.904878 -2.684865 -0.810339 29 6 0 2.000429 -1.708483 0.997751 30 6 0 2.737299 -2.084504 -1.287879 31 1 0 3.340668 -2.386384 2.545841 32 1 0 2.560259 -2.014363 -2.362259 33 1 0 1.248489 -1.345772 1.698561 34 1 0 0.248598 -2.598131 -1.798599 35 1 0 5.038518 -3.262406 0.940171 36 1 0 0.039023 2.458289 2.110311 37 1 0 -1.406756 3.503191 1.834461 38 1 0 -1.308207 2.480580 3.309891 39 46 0 0.920951 0.259578 -0.890139 40 1 0 -0.874370 -0.591700 -2.507159 41 1 0 4.641068 -3.076136 -1.515369 42 8 0 2.843832 1.141216 -0.519699 43 8 0 2.238703 2.100537 1.419281 44 6 0 3.075463 1.815776 0.546501 45 6 0 4.527673 2.252215 0.711571 46 1 0 5.123382 1.376854 1.014071 47 1 0 4.935973 2.615144 -0.241589 48 1 0 4.621554 3.027034 1.482021 49 1 0 -2.055715 4.403851 -1.119049 50 6 0 -0.983215 4.492890 -1.341519 51 1 0 -0.506234 5.141200 -0.593229 52 6 0 -0.374646 3.178740 -1.297619 53 7 0 0.101713 2.129109 -1.241519 54 1 0 -0.851214 4.929910 -2.341019 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2234836 0.1336225 0.1081592 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 8 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 8 No pseudopotential on this center. 12 8 No pseudopotential on this center. 13 8 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 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 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 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 8 No pseudopotential on this center. 43 8 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 6 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 6 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 7 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 3327.1403045409 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 = 3327.0655213893 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 = 3327.0614507923 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 75446 LenP2D= 156008. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 6.65D-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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 7.22D-15 for 3299 2935. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-14 for 3299 1457. EnCoef did 100 forward-backward iterations EnCoef did 6 forward-backward iterations Error on total polarization charges = 0.06149 SCF Done: E(RB3LYP) = -1449.94341612 A.U. after 17 cycles NFock= 17 Conv=0.52D-08 -V/T= 2.0638 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.55 (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 -- -19.17609 -19.13942 -19.13770 -19.12000 -19.08214 Alpha occ. eigenvalues -- -19.06079 -14.35079 -10.30658 -10.27778 -10.25290 Alpha occ. eigenvalues -- -10.25128 -10.24498 -10.23260 -10.22682 -10.21368 Alpha occ. eigenvalues -- -10.20882 -10.19807 -10.19024 -10.18495 -10.18289 Alpha occ. eigenvalues -- -10.17861 -10.17817 -10.17686 -10.17654 -10.17600 Alpha occ. eigenvalues -- -10.15811 -10.15738 -10.15149 -3.46359 -2.15487 Alpha occ. eigenvalues -- -2.15141 -2.12180 -1.11612 -1.09199 -1.02644 Alpha occ. eigenvalues -- -1.02489 -1.00046 -0.94049 -0.93791 -0.86078 Alpha occ. eigenvalues -- -0.84987 -0.79583 -0.77166 -0.76150 -0.74613 Alpha occ. eigenvalues -- -0.74328 -0.74081 -0.70994 -0.70699 -0.69489 Alpha occ. eigenvalues -- -0.64885 -0.61753 -0.60313 -0.59235 -0.58576 Alpha occ. eigenvalues -- -0.57120 -0.54031 -0.52445 -0.52341 -0.51686 Alpha occ. eigenvalues -- -0.50953 -0.50594 -0.48680 -0.48376 -0.47661 Alpha occ. eigenvalues -- -0.47412 -0.46704 -0.45720 -0.45575 -0.45287 Alpha occ. eigenvalues -- -0.45083 -0.44619 -0.43833 -0.43633 -0.42950 Alpha occ. eigenvalues -- -0.42811 -0.42564 -0.42165 -0.41936 -0.40859 Alpha occ. eigenvalues -- -0.40150 -0.39462 -0.39308 -0.38619 -0.38455 Alpha occ. eigenvalues -- -0.37848 -0.37785 -0.37371 -0.36612 -0.36463 Alpha occ. eigenvalues -- -0.36364 -0.35526 -0.34985 -0.34830 -0.34541 Alpha occ. eigenvalues -- -0.34002 -0.33771 -0.31533 -0.31051 -0.29774 Alpha occ. eigenvalues -- -0.29041 -0.28395 -0.27934 -0.26605 -0.26326 Alpha occ. eigenvalues -- -0.25855 -0.25568 -0.25087 -0.24611 -0.24063 Alpha occ. eigenvalues -- -0.22635 -0.22373 Alpha virt. eigenvalues -- -0.07104 -0.03277 -0.01955 -0.01171 -0.00051 Alpha virt. eigenvalues -- 0.00606 0.01427 0.01897 0.03577 0.04130 Alpha virt. eigenvalues -- 0.04365 0.04979 0.05561 0.06045 0.06772 Alpha virt. eigenvalues -- 0.07535 0.07792 0.08066 0.08312 0.09174 Alpha virt. eigenvalues -- 0.09490 0.09753 0.10006 0.10651 0.10953 Alpha virt. eigenvalues -- 0.11252 0.11906 0.12293 0.12508 0.12677 Alpha virt. eigenvalues -- 0.12957 0.13336 0.13473 0.13860 0.14243 Alpha virt. eigenvalues -- 0.14627 0.15328 0.15374 0.15519 0.15926 Alpha virt. eigenvalues -- 0.16063 0.16121 0.16511 0.16853 0.17586 Alpha virt. eigenvalues -- 0.17776 0.17845 0.18549 0.18765 0.19261 Alpha virt. eigenvalues -- 0.19664 0.20044 0.20202 0.20765 0.20921 Alpha virt. eigenvalues -- 0.21621 0.22135 0.22384 0.22451 0.22777 Alpha virt. eigenvalues -- 0.23280 0.24074 0.24273 0.24505 0.24758 Alpha virt. eigenvalues -- 0.24860 0.25486 0.26173 0.26454 0.26582 Alpha virt. eigenvalues -- 0.26953 0.27230 0.27532 0.28067 0.28340 Alpha virt. eigenvalues -- 0.28505 0.29528 0.30070 0.30218 0.30786 Alpha virt. eigenvalues -- 0.31237 0.31473 0.31867 0.32354 0.32793 Alpha virt. eigenvalues -- 0.33432 0.33548 0.33831 0.34383 0.34466 Alpha virt. eigenvalues -- 0.34987 0.35436 0.35723 0.36161 0.36944 Alpha virt. eigenvalues -- 0.37051 0.37375 0.37860 0.38158 0.38662 Alpha virt. eigenvalues -- 0.39087 0.39330 0.39697 0.39812 0.40211 Alpha virt. eigenvalues -- 0.40786 0.41010 0.41425 0.41525 0.41830 Alpha virt. eigenvalues -- 0.42388 0.42616 0.42765 0.43013 0.43368 Alpha virt. eigenvalues -- 0.43624 0.43739 0.43951 0.44504 0.44786 Alpha virt. eigenvalues -- 0.45057 0.45206 0.45553 0.45800 0.46215 Alpha virt. eigenvalues -- 0.46360 0.46560 0.46713 0.47140 0.47303 Alpha virt. eigenvalues -- 0.47842 0.48085 0.48249 0.48514 0.48689 Alpha virt. eigenvalues -- 0.48866 0.49208 0.49657 0.49775 0.50564 Alpha virt. eigenvalues -- 0.50919 0.51183 0.51534 0.51884 0.52350 Alpha virt. eigenvalues -- 0.52505 0.53032 0.54199 0.54545 0.55112 Alpha virt. eigenvalues -- 0.55777 0.55879 0.56530 0.57065 0.57272 Alpha virt. eigenvalues -- 0.57658 0.57982 0.58226 0.58810 0.59166 Alpha virt. eigenvalues -- 0.59957 0.60401 0.60672 0.60886 0.61585 Alpha virt. eigenvalues -- 0.62049 0.62825 0.62959 0.63447 0.63813 Alpha virt. eigenvalues -- 0.64456 0.65153 0.65943 0.66122 0.66300 Alpha virt. eigenvalues -- 0.67076 0.67696 0.68028 0.68611 0.68722 Alpha virt. eigenvalues -- 0.69320 0.70110 0.70545 0.71367 0.71930 Alpha virt. eigenvalues -- 0.72300 0.72549 0.73551 0.74056 0.74557 Alpha virt. eigenvalues -- 0.75394 0.76033 0.76528 0.76626 0.77402 Alpha virt. eigenvalues -- 0.78104 0.78490 0.78565 0.79090 0.80054 Alpha virt. eigenvalues -- 0.80389 0.80873 0.81104 0.81959 0.82457 Alpha virt. eigenvalues -- 0.83182 0.83533 0.84155 0.84254 0.85096 Alpha virt. eigenvalues -- 0.85284 0.85778 0.86571 0.86941 0.87305 Alpha virt. eigenvalues -- 0.88272 0.88791 0.88927 0.89379 0.89561 Alpha virt. eigenvalues -- 0.90265 0.90681 0.91259 0.92351 0.92454 Alpha virt. eigenvalues -- 0.93399 0.94077 0.94306 0.95220 0.95691 Alpha virt. eigenvalues -- 0.96108 0.96324 0.96856 0.97257 0.97790 Alpha virt. eigenvalues -- 0.98707 0.99403 0.99757 1.00337 1.00846 Alpha virt. eigenvalues -- 1.01473 1.02274 1.02419 1.02974 1.03912 Alpha virt. eigenvalues -- 1.04879 1.05046 1.05609 1.05929 1.06941 Alpha virt. eigenvalues -- 1.07144 1.07693 1.08511 1.08858 1.08960 Alpha virt. eigenvalues -- 1.09711 1.10015 1.10633 1.11456 1.11680 Alpha virt. eigenvalues -- 1.12473 1.13014 1.13295 1.13667 1.14340 Alpha virt. eigenvalues -- 1.14751 1.15842 1.16855 1.17461 1.18490 Alpha virt. eigenvalues -- 1.18965 1.19404 1.19748 1.20182 1.21466 Alpha virt. eigenvalues -- 1.22088 1.22519 1.22879 1.23532 1.23801 Alpha virt. eigenvalues -- 1.24164 1.24666 1.25633 1.26063 1.26557 Alpha virt. eigenvalues -- 1.27202 1.27571 1.27977 1.28638 1.29230 Alpha virt. eigenvalues -- 1.29716 1.30181 1.30431 1.31428 1.31914 Alpha virt. eigenvalues -- 1.32316 1.33080 1.34564 1.35512 1.36501 Alpha virt. eigenvalues -- 1.37589 1.37879 1.38761 1.39179 1.40040 Alpha virt. eigenvalues -- 1.40647 1.42466 1.42894 1.43390 1.44481 Alpha virt. eigenvalues -- 1.45128 1.45642 1.46741 1.47872 1.48279 Alpha virt. eigenvalues -- 1.48655 1.49480 1.49770 1.49982 1.50261 Alpha virt. eigenvalues -- 1.50670 1.50965 1.51494 1.52084 1.52398 Alpha virt. eigenvalues -- 1.52838 1.53028 1.53540 1.54476 1.55014 Alpha virt. eigenvalues -- 1.55339 1.55441 1.55722 1.56132 1.56387 Alpha virt. eigenvalues -- 1.56912 1.57336 1.57670 1.58184 1.58629 Alpha virt. eigenvalues -- 1.59537 1.59978 1.60363 1.60543 1.61094 Alpha virt. eigenvalues -- 1.61314 1.61894 1.62094 1.62906 1.63270 Alpha virt. eigenvalues -- 1.63392 1.64197 1.64889 1.65385 1.66517 Alpha virt. eigenvalues -- 1.66691 1.67309 1.67568 1.68574 1.69083 Alpha virt. eigenvalues -- 1.69384 1.69539 1.70619 1.71560 1.71997 Alpha virt. eigenvalues -- 1.72432 1.73231 1.73585 1.74427 1.75707 Alpha virt. eigenvalues -- 1.76106 1.76658 1.76864 1.78019 1.78392 Alpha virt. eigenvalues -- 1.79898 1.80784 1.81349 1.81945 1.82316 Alpha virt. eigenvalues -- 1.83665 1.83874 1.84897 1.85375 1.86546 Alpha virt. eigenvalues -- 1.86914 1.87278 1.88586 1.89165 1.90237 Alpha virt. eigenvalues -- 1.91121 1.91737 1.92044 1.92122 1.93751 Alpha virt. eigenvalues -- 1.94015 1.94250 1.95250 1.96302 1.96888 Alpha virt. eigenvalues -- 1.97158 1.98260 1.98319 1.99035 1.99648 Alpha virt. eigenvalues -- 2.00019 2.01099 2.01465 2.01948 2.02591 Alpha virt. eigenvalues -- 2.02897 2.03235 2.03931 2.04701 2.04843 Alpha virt. eigenvalues -- 2.05608 2.06536 2.06627 2.07183 2.08291 Alpha virt. eigenvalues -- 2.09425 2.09785 2.10170 2.10773 2.10967 Alpha virt. eigenvalues -- 2.12135 2.12442 2.12960 2.13214 2.13559 Alpha virt. eigenvalues -- 2.15171 2.15815 2.16187 2.17072 2.17922 Alpha virt. eigenvalues -- 2.18585 2.19190 2.19726 2.20049 2.20467 Alpha virt. eigenvalues -- 2.20592 2.21551 2.22322 2.23237 2.23512 Alpha virt. eigenvalues -- 2.23821 2.24748 2.25635 2.25946 2.26764 Alpha virt. eigenvalues -- 2.27526 2.28052 2.28747 2.28918 2.28956 Alpha virt. eigenvalues -- 2.29618 2.30327 2.30933 2.32216 2.32673 Alpha virt. eigenvalues -- 2.33351 2.33570 2.34043 2.34840 2.35422 Alpha virt. eigenvalues -- 2.35850 2.36295 2.36527 2.37242 2.37725 Alpha virt. eigenvalues -- 2.38239 2.38510 2.39221 2.39960 2.40034 Alpha virt. eigenvalues -- 2.40839 2.41174 2.41443 2.41859 2.42792 Alpha virt. eigenvalues -- 2.43223 2.44202 2.44890 2.45533 2.45624 Alpha virt. eigenvalues -- 2.46094 2.46974 2.47587 2.49060 2.49444 Alpha virt. eigenvalues -- 2.49469 2.50457 2.51144 2.51609 2.51655 Alpha virt. eigenvalues -- 2.52620 2.52819 2.53752 2.53812 2.54779 Alpha virt. eigenvalues -- 2.55884 2.56123 2.56523 2.56825 2.57712 Alpha virt. eigenvalues -- 2.58188 2.58388 2.58906 2.59298 2.59795 Alpha virt. eigenvalues -- 2.60657 2.60666 2.61260 2.62197 2.62390 Alpha virt. eigenvalues -- 2.62645 2.63202 2.63455 2.64041 2.64402 Alpha virt. eigenvalues -- 2.65032 2.66059 2.66466 2.67032 2.67478 Alpha virt. eigenvalues -- 2.67773 2.68493 2.68755 2.69186 2.69457 Alpha virt. eigenvalues -- 2.70277 2.70489 2.71532 2.72172 2.72913 Alpha virt. eigenvalues -- 2.73921 2.74297 2.74616 2.74708 2.75002 Alpha virt. eigenvalues -- 2.75889 2.76934 2.77087 2.77225 2.78196 Alpha virt. eigenvalues -- 2.78867 2.78993 2.79713 2.80021 2.80268 Alpha virt. eigenvalues -- 2.81125 2.81375 2.82017 2.82667 2.83438 Alpha virt. eigenvalues -- 2.83764 2.84399 2.84748 2.85671 2.85953 Alpha virt. eigenvalues -- 2.86624 2.87707 2.88082 2.88708 2.89265 Alpha virt. eigenvalues -- 2.90437 2.91107 2.91798 2.93058 2.93497 Alpha virt. eigenvalues -- 2.93936 2.95371 2.95859 2.96257 2.96764 Alpha virt. eigenvalues -- 2.97697 2.97723 2.98156 2.98620 2.99774 Alpha virt. eigenvalues -- 3.00608 3.01277 3.01520 3.02062 3.03028 Alpha virt. eigenvalues -- 3.03656 3.04034 3.04640 3.05682 3.06089 Alpha virt. eigenvalues -- 3.06686 3.07294 3.07940 3.08379 3.08622 Alpha virt. eigenvalues -- 3.10149 3.10339 3.10947 3.11679 3.11833 Alpha virt. eigenvalues -- 3.12492 3.12682 3.13990 3.14208 3.14364 Alpha virt. eigenvalues -- 3.15108 3.15475 3.15759 3.15905 3.16444 Alpha virt. eigenvalues -- 3.16895 3.17132 3.18217 3.18526 3.19094 Alpha virt. eigenvalues -- 3.19602 3.19823 3.20617 3.20870 3.21157 Alpha virt. eigenvalues -- 3.22104 3.22895 3.23065 3.23690 3.24102 Alpha virt. eigenvalues -- 3.24348 3.24957 3.25798 3.26471 3.27475 Alpha virt. eigenvalues -- 3.27825 3.28153 3.28729 3.29256 3.29535 Alpha virt. eigenvalues -- 3.29806 3.30275 3.31024 3.31190 3.32148 Alpha virt. eigenvalues -- 3.32731 3.32920 3.33653 3.34125 3.34526 Alpha virt. eigenvalues -- 3.34670 3.35094 3.35684 3.36018 3.36696 Alpha virt. eigenvalues -- 3.37819 3.37975 3.38418 3.38656 3.39442 Alpha virt. eigenvalues -- 3.39608 3.40219 3.40694 3.41219 3.42323 Alpha virt. eigenvalues -- 3.42750 3.43074 3.43649 3.44608 3.45400 Alpha virt. eigenvalues -- 3.45459 3.46178 3.46773 3.47249 3.47546 Alpha virt. eigenvalues -- 3.48366 3.48758 3.49124 3.49945 3.49963 Alpha virt. eigenvalues -- 3.50571 3.50731 3.51530 3.51719 3.51802 Alpha virt. eigenvalues -- 3.52700 3.52950 3.53694 3.54047 3.54544 Alpha virt. eigenvalues -- 3.55092 3.55448 3.57025 3.57897 3.58939 Alpha virt. eigenvalues -- 3.59459 3.59860 3.60420 3.60759 3.61329 Alpha virt. eigenvalues -- 3.61796 3.62930 3.63443 3.63882 3.65089 Alpha virt. eigenvalues -- 3.65368 3.65620 3.67266 3.67789 3.67998 Alpha virt. eigenvalues -- 3.69141 3.69762 3.70865 3.71307 3.71781 Alpha virt. eigenvalues -- 3.72067 3.74011 3.75469 3.77117 3.77263 Alpha virt. eigenvalues -- 3.78955 3.79595 3.80646 3.81193 3.82213 Alpha virt. eigenvalues -- 3.84881 3.85567 3.87233 3.88514 3.88870 Alpha virt. eigenvalues -- 3.90168 3.90896 3.91720 3.92655 3.93502 Alpha virt. eigenvalues -- 3.94428 3.94905 3.95409 3.95791 3.96718 Alpha virt. eigenvalues -- 3.97727 3.98608 3.99242 4.00045 4.00711 Alpha virt. eigenvalues -- 4.01553 4.02449 4.03861 4.04345 4.05277 Alpha virt. eigenvalues -- 4.06601 4.07198 4.07794 4.09132 4.10341 Alpha virt. eigenvalues -- 4.11330 4.12127 4.12264 4.13113 4.14193 Alpha virt. eigenvalues -- 4.14785 4.16140 4.18214 4.19821 4.20191 Alpha virt. eigenvalues -- 4.20863 4.21407 4.23239 4.24056 4.24300 Alpha virt. eigenvalues -- 4.26277 4.26924 4.28179 4.28633 4.29083 Alpha virt. eigenvalues -- 4.29359 4.29693 4.30411 4.32016 4.34353 Alpha virt. eigenvalues -- 4.35010 4.35439 4.35920 4.37013 4.38846 Alpha virt. eigenvalues -- 4.39748 4.39813 4.40261 4.40690 4.40969 Alpha virt. eigenvalues -- 4.41290 4.42992 4.44621 4.44844 4.46714 Alpha virt. eigenvalues -- 4.47901 4.49736 4.51518 4.53212 4.53988 Alpha virt. eigenvalues -- 4.55210 4.56015 4.56709 4.59293 4.60857 Alpha virt. eigenvalues -- 4.62101 4.62415 4.64142 4.64777 4.67716 Alpha virt. eigenvalues -- 4.68009 4.68945 4.71700 4.72451 4.74881 Alpha virt. eigenvalues -- 4.75642 4.77081 4.80115 4.82752 4.84083 Alpha virt. eigenvalues -- 4.85697 4.86943 4.89493 4.90454 4.91348 Alpha virt. eigenvalues -- 4.93220 4.94562 4.96535 4.98068 4.99732 Alpha virt. eigenvalues -- 5.02058 5.07389 5.11354 5.12234 5.13061 Alpha virt. eigenvalues -- 5.13409 5.14250 5.16754 5.17832 5.18867 Alpha virt. eigenvalues -- 5.20377 5.21504 5.21848 5.23540 5.24410 Alpha virt. eigenvalues -- 5.25426 5.28844 5.31228 5.33834 5.36690 Alpha virt. eigenvalues -- 5.37374 5.40946 5.42810 5.43488 5.45581 Alpha virt. eigenvalues -- 5.49558 5.55404 5.55875 5.57570 5.58030 Alpha virt. eigenvalues -- 5.60739 5.62584 5.63786 5.68430 5.69244 Alpha virt. eigenvalues -- 5.70484 5.78543 5.82650 5.84089 5.84881 Alpha virt. eigenvalues -- 5.85642 5.87483 5.92983 5.93516 5.95544 Alpha virt. eigenvalues -- 6.02603 6.06644 6.07048 6.08140 6.11547 Alpha virt. eigenvalues -- 6.13560 6.16378 6.17363 6.19170 6.22988 Alpha virt. eigenvalues -- 6.25681 6.31418 6.38541 6.39174 6.41503 Alpha virt. eigenvalues -- 6.42792 6.47058 6.53503 6.54468 6.60446 Alpha virt. eigenvalues -- 6.67137 6.69275 6.73611 6.78606 6.79224 Alpha virt. eigenvalues -- 6.80180 6.81755 6.85352 6.89599 6.90043 Alpha virt. eigenvalues -- 6.91881 6.95993 7.00361 7.02363 7.05438 Alpha virt. eigenvalues -- 7.09843 7.16527 7.17685 7.21713 7.22517 Alpha virt. eigenvalues -- 7.25291 7.29444 7.31422 7.41279 7.45232 Alpha virt. eigenvalues -- 7.49114 22.19940 22.28224 22.34268 22.34479 Alpha virt. eigenvalues -- 22.36560 22.37311 22.43194 22.53644 22.56652 Alpha virt. eigenvalues -- 22.60072 22.61366 22.67275 22.69859 22.78718 Alpha virt. eigenvalues -- 22.83776 22.88082 22.94827 23.07628 23.42110 Alpha virt. eigenvalues -- 23.44831 23.47260 32.54047 32.63308 43.84151 Alpha virt. eigenvalues -- 43.98508 44.08035 44.21179 44.50173 44.54464 Alpha virt. eigenvalues -- 105.34014 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.294580 2 C -0.184165 3 C -0.123189 4 C 0.009809 5 C 0.578118 6 C -0.034392 7 H 0.144701 8 H 0.151134 9 O -0.399240 10 C 0.246247 11 O -0.269474 12 O -0.367266 13 O -0.367442 14 H 0.129742 15 C 0.409634 16 C -0.400282 17 H 0.131819 18 H 0.128611 19 H 0.130850 20 C -0.403355 21 H 0.136178 22 H 0.125929 23 H 0.128680 24 C -0.238178 25 C 0.300290 26 C -0.183624 27 C -0.117547 28 C -0.175936 29 C -0.186856 30 C -0.215715 31 H 0.146832 32 H 0.164095 33 H 0.187265 34 H 0.161966 35 H 0.151304 36 H 0.159648 37 H 0.150656 38 H 0.144844 39 Pd 0.058957 40 H 0.161087 41 H 0.147238 42 O -0.557513 43 O -0.520613 44 C 0.433473 45 C -0.390479 46 H 0.133634 47 H 0.124979 48 H 0.114012 49 H 0.189068 50 C -0.291319 51 H 0.188058 52 C 0.029614 53 N -0.067815 54 H 0.190506 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.149880 2 C -0.033031 3 C 0.038777 4 C 0.170896 5 C 0.578118 6 C 0.095350 9 O -0.399240 10 C 0.246247 11 O -0.269474 12 O -0.367266 13 O -0.367442 15 C 0.409634 16 C -0.009001 20 C -0.012568 24 C 0.216970 25 C 0.300290 26 C -0.036791 27 C 0.033757 28 C -0.028697 29 C 0.000409 30 C -0.051620 39 Pd 0.058957 42 O -0.557513 43 O -0.520613 44 C 0.433473 45 C -0.017854 50 C 0.276314 52 C 0.029614 53 N -0.067815 Electronic spatial extent (au): = 10765.1424 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8014 Y= 2.6153 Z= -6.3266 Tot= 9.6502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -181.4057 YY= -142.7432 ZZ= -187.9021 XY= -24.7020 XZ= 0.6268 YZ= -9.0523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7220 YY= 27.9405 ZZ= -17.2185 XY= -24.7020 XZ= 0.6268 YZ= -9.0523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6769 YYY= 198.6083 ZZZ= -78.3242 XYY= -34.7980 XXY= -24.5497 XXZ= -16.5057 XZZ= 11.5937 YZZ= 17.5415 YYZ= -59.7272 XYZ= 3.7924 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7777.7687 YYYY= -3614.3010 ZZZZ= -1836.9403 XXXY= -132.2047 XXXZ= 26.7889 YYYX= -178.7682 YYYZ= -219.0695 ZZZX= -74.3594 ZZZY= -15.3100 XXYY= -1998.9616 XXZZ= -1695.3452 YYZZ= -911.3893 XXYZ= -34.7091 YYXZ= -28.1078 ZZXY= -94.1348 N-N= 3.327061450792D+03 E-N=-1.001636384082D+04 KE= 1.363038977517D+03 1\1\GINC-HEBBE28-4\SP\RB3LYP\Gen\C21H25N1O6Pd1\ROOT\30-Sep-2019\0\\# B 3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=acetonit rile,SMD)\\TS1_OAc-Zti_ts2_B3LYP-TZVP_SP\\0,1\C,0,-1.54112,-2.11448,1. 01866\C,0,-0.65638,-2.67347,0.18239\C,0,-0.15641,-1.96653,-1.01102\C,0 ,-0.80119,-0.75606,-1.42763\C,0,-2.08689,-0.72402,0.81002\C,0,-2.01217 ,-0.28023,-0.66747\H,0,-1.90078,-2.64575,1.89956\H,0,-0.26108,-3.67169 ,0.37227\O,0,-3.492,-0.70133,1.06385\C,0,-1.41041,0.26817,1.77661\O,0, -1.71717,1.52658,1.49423\O,0,-0.68932,-0.0743,2.68898\O,0,-3.19784,-0. 89044,-1.19169\H,0,-2.10791,0.80919,-0.72667\C,0,-4.20886,-0.77536,-0. 19587\C,0,-5.06012,-2.03039,-0.22313\H,0,-4.42673,-2.91099,-0.06207\H, 0,-5.82164,-1.98219,0.56569\H,0,-5.56641,-2.11854,-1.19345\C,0,-5.013, 0.50702,-0.366\H,0,-4.34698,1.37794,-0.38914\H,0,-5.58651,0.46599,-1.3 012\H,0,-5.71305,0.62068,0.4721\C,0,-1.04487,2.55681,2.24737\C,0,1.796 34,-1.56262,-0.3846\C,0,3.17418,-2.30021,1.47057\C,0,4.12813,-2.78846, 0.56884\C,0,3.90488,-2.68486,-0.81034\C,0,2.00043,-1.70848,0.99775\C,0 ,2.7373,-2.0845,-1.28788\H,0,3.34067,-2.38638,2.54584\H,0,2.56026,-2.0 1436,-2.36226\H,0,1.24849,-1.34577,1.69856\H,0,0.2486,-2.59813,-1.7986 \H,0,5.03852,-3.2624,0.94017\H,0,0.03902,2.45829,2.11031\H,0,-1.40676, 3.50319,1.83446\H,0,-1.30821,2.48058,3.30989\Pd,0,0.92095,0.25958,-0.8 9014\H,0,-0.87437,-0.5917,-2.50716\H,0,4.64107,-3.07613,-1.51537\O,0,2 .84383,1.14122,-0.5197\O,0,2.2387,2.10054,1.41928\C,0,3.07546,1.81578, 0.5465\C,0,4.52767,2.25222,0.71157\H,0,5.12338,1.37686,1.01407\H,0,4.9 3597,2.61515,-0.24159\H,0,4.62155,3.02704,1.48202\H,0,-2.05572,4.40385 ,-1.11905\C,0,-0.98322,4.49289,-1.34152\H,0,-0.50624,5.1412,-0.59323\C ,0,-0.37465,3.17874,-1.29762\N,0,0.10171,2.12911,-1.24152\H,0,-0.85122 ,4.92991,-2.34102\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.9434161 \RMSD=5.163e-09\Dipole=-2.6758867,1.0289513,-2.4890895\Quadrupole=-7.9 715414,20.7730396,-12.8014982,-18.3653541,0.4660387,-6.7301803\PG=C01 [X(C21H25N1O6Pd1)]\\@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 8 hours 11 minutes 41.1 seconds. Elapsed time: 0 days 0 hours 24 minutes 38.5 seconds. File lengths (MBytes): RWF= 811 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 09:25:09 2019.