Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4622498/Gau-5049.inp" -scrdir="/local/tmp.4622498/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 5050. 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 15-Sep-2019 ****************************************** %Chk=TS1_OAc-Zcu_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; ----------------------------- TS1_OAc-Zcu_ts1_B3LYP-TZVP_SP ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28609 -2.40142 0.66328 C -0.36399 -2.68132 -0.26753 C 0.08184 -1.67815 -1.25014 C -0.63786 -0.44671 -1.37242 C -1.94166 -1.04854 0.77858 C -1.88012 -0.24404 -0.54486 H -1.60625 -3.15244 1.38562 H 0.10173 -3.66602 -0.31273 O -3.34413 -1.20265 0.9805 C -1.34537 -0.25199 1.95535 O -1.93857 0.92451 2.10169 O -0.43098 -0.64865 2.64667 O -3.02106 -0.76748 -1.23349 H -2.03518 0.81852 -0.32915 C -4.04557 -0.96038 -0.26611 C -4.84284 -2.19369 -0.64442 H -4.17405 -3.06 -0.71402 H -5.61156 -2.38869 0.1142 H -5.33807 -2.03693 -1.61174 C -4.90314 0.28889 -0.10522 H -4.27753 1.1618 0.11536 H -5.46786 0.47335 -1.02841 H -5.613 0.14748 0.72028 C -1.39118 1.82347 3.08122 C 2.02625 -1.30232 -0.5367 C 3.50123 -2.44598 1.01385 C 4.47161 -2.55901 0.01064 C 4.20952 -2.06427 -1.27388 C 2.27392 -1.8367 0.73812 C 2.98571 -1.44993 -1.55278 H 3.69773 -2.8376 2.01373 H 2.77861 -1.07779 -2.55758 H 1.51204 -1.75552 1.51387 H 0.53602 -2.07063 -2.15697 H 5.42527 -3.04497 0.2244 H -0.32744 1.99639 2.87744 H -1.95598 2.75443 2.97733 H -1.51607 1.40881 4.08956 Pd 0.97704 0.50989 -0.52268 H -0.70163 -0.0022 -2.36805 H 4.95916 -2.16172 -2.06179 O -0.04434 2.33883 -0.32778 O -0.5281 2.58512 -2.50905 C -0.62022 2.92342 -1.31975 C -1.50314 4.09817 -0.91918 H -2.46885 3.69841 -0.5721 H -1.05834 4.65988 -0.08745 H -1.68529 4.76142 -1.77311 H 4.65428 2.6459 2.50161 C 4.86709 2.36067 1.46175 H 5.64423 1.58357 1.44706 C 3.66099 1.84473 0.84436 N 2.70301 1.42306 0.3566 H 5.21853 3.24153 0.90634 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 -1.286089 -2.401421 0.663280 2 6 0 -0.363989 -2.681321 -0.267530 3 6 0 0.081841 -1.678151 -1.250140 4 6 0 -0.637859 -0.446711 -1.372420 5 6 0 -1.941659 -1.048541 0.778580 6 6 0 -1.880119 -0.244041 -0.544860 7 1 0 -1.606249 -3.152441 1.385620 8 1 0 0.101731 -3.666021 -0.312730 9 8 0 -3.344129 -1.202651 0.980500 10 6 0 -1.345369 -0.251991 1.955350 11 8 0 -1.938570 0.924509 2.101690 12 8 0 -0.430979 -0.648651 2.646670 13 8 0 -3.021059 -0.767481 -1.233490 14 1 0 -2.035180 0.818519 -0.329150 15 6 0 -4.045569 -0.960381 -0.266110 16 6 0 -4.842839 -2.193692 -0.644420 17 1 0 -4.174049 -3.060002 -0.714020 18 1 0 -5.611559 -2.388692 0.114200 19 1 0 -5.338069 -2.036932 -1.611740 20 6 0 -4.903139 0.288888 -0.105220 21 1 0 -4.277530 1.161798 0.115360 22 1 0 -5.467859 0.473348 -1.028410 23 1 0 -5.612999 0.147478 0.720280 24 6 0 -1.391180 1.823469 3.081220 25 6 0 2.026251 -1.302320 -0.536700 26 6 0 3.501231 -2.445980 1.013850 27 6 0 4.471611 -2.559010 0.010640 28 6 0 4.209521 -2.064270 -1.273880 29 6 0 2.273921 -1.836700 0.738120 30 6 0 2.985711 -1.449930 -1.552780 31 1 0 3.697731 -2.837600 2.013730 32 1 0 2.778611 -1.077790 -2.557580 33 1 0 1.512041 -1.755520 1.513870 34 1 0 0.536021 -2.070631 -2.156970 35 1 0 5.425271 -3.044970 0.224400 36 1 0 -0.327440 1.996389 2.877440 37 1 0 -1.955980 2.754429 2.977330 38 1 0 -1.516070 1.408809 4.089560 39 46 0 0.977040 0.509889 -0.522680 40 1 0 -0.701629 -0.002201 -2.368050 41 1 0 4.959161 -2.161720 -2.061790 42 8 0 -0.044340 2.338829 -0.327780 43 8 0 -0.528100 2.585119 -2.509050 44 6 0 -0.620220 2.923419 -1.319750 45 6 0 -1.503140 4.098169 -0.919180 46 1 0 -2.468850 3.698409 -0.572100 47 1 0 -1.058340 4.659879 -0.087450 48 1 0 -1.685290 4.761419 -1.773110 49 1 0 4.654280 2.645900 2.501610 50 6 0 4.867090 2.360670 1.461750 51 1 0 5.644230 1.583570 1.447060 52 6 0 3.660990 1.844730 0.844360 53 7 0 2.703010 1.423060 0.356600 54 1 0 5.218530 3.241530 0.906340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2213387 0.1278592 0.1087934 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 3308.7228912326 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 = 3308.6494578388 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 = 3308.6456479607 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 75140 LenP2D= 155030. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 7.06D-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= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1590 478. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-14 for 2382 2343. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.06029 SCF Done: E(RB3LYP) = -1449.94409051 A.U. after 17 cycles NFock= 17 Conv=0.50D-08 -V/T= 2.0638 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.39 (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 -- -19.17683 -19.13824 -19.13718 -19.12143 -19.09195 Alpha occ. eigenvalues -- -19.06655 -14.34526 -10.30721 -10.27694 -10.25845 Alpha occ. eigenvalues -- -10.25126 -10.24312 -10.23185 -10.22568 -10.21951 Alpha occ. eigenvalues -- -10.20805 -10.19851 -10.18712 -10.18456 -10.18328 Alpha occ. eigenvalues -- -10.17891 -10.17867 -10.17791 -10.17740 -10.17607 Alpha occ. eigenvalues -- -10.15771 -10.15616 -10.15435 -3.46080 -2.15123 Alpha occ. eigenvalues -- -2.14937 -2.11952 -1.11751 -1.09170 -1.03308 Alpha occ. eigenvalues -- -1.02590 -1.00023 -0.94482 -0.93692 -0.86032 Alpha occ. eigenvalues -- -0.85011 -0.79529 -0.77031 -0.76085 -0.74676 Alpha occ. eigenvalues -- -0.74385 -0.74171 -0.71131 -0.71078 -0.69403 Alpha occ. eigenvalues -- -0.64815 -0.61755 -0.60348 -0.59267 -0.58577 Alpha occ. eigenvalues -- -0.57265 -0.53905 -0.52375 -0.52138 -0.51717 Alpha occ. eigenvalues -- -0.51321 -0.50731 -0.48846 -0.48487 -0.47714 Alpha occ. eigenvalues -- -0.47295 -0.45812 -0.45486 -0.45472 -0.45416 Alpha occ. eigenvalues -- -0.45163 -0.44814 -0.44237 -0.43720 -0.43134 Alpha occ. eigenvalues -- -0.42950 -0.42774 -0.42229 -0.41906 -0.40725 Alpha occ. eigenvalues -- -0.40175 -0.39576 -0.39349 -0.39111 -0.38404 Alpha occ. eigenvalues -- -0.38095 -0.37844 -0.37293 -0.36552 -0.36123 Alpha occ. eigenvalues -- -0.35927 -0.35628 -0.35180 -0.34907 -0.34528 Alpha occ. eigenvalues -- -0.33872 -0.33783 -0.31998 -0.31328 -0.29333 Alpha occ. eigenvalues -- -0.29154 -0.27987 -0.27913 -0.27123 -0.26406 Alpha occ. eigenvalues -- -0.26093 -0.25929 -0.25454 -0.24399 -0.24175 Alpha occ. eigenvalues -- -0.22722 -0.22494 Alpha virt. eigenvalues -- -0.06994 -0.03327 -0.02072 -0.01231 -0.00288 Alpha virt. eigenvalues -- 0.00841 0.01637 0.02036 0.03228 0.03994 Alpha virt. eigenvalues -- 0.04282 0.05111 0.05311 0.05866 0.06776 Alpha virt. eigenvalues -- 0.07277 0.07977 0.08396 0.08733 0.09320 Alpha virt. eigenvalues -- 0.09504 0.09629 0.10005 0.10391 0.10827 Alpha virt. eigenvalues -- 0.10966 0.11376 0.11722 0.12218 0.12662 Alpha virt. eigenvalues -- 0.12817 0.13224 0.13664 0.13745 0.14109 Alpha virt. eigenvalues -- 0.14569 0.14864 0.14965 0.15462 0.15667 Alpha virt. eigenvalues -- 0.16031 0.16307 0.16813 0.16952 0.17558 Alpha virt. eigenvalues -- 0.17925 0.18340 0.18535 0.18781 0.18985 Alpha virt. eigenvalues -- 0.19564 0.19637 0.20190 0.21006 0.21140 Alpha virt. eigenvalues -- 0.21464 0.22034 0.22183 0.22491 0.22894 Alpha virt. eigenvalues -- 0.23125 0.23507 0.23948 0.24053 0.24526 Alpha virt. eigenvalues -- 0.24782 0.25397 0.25909 0.26028 0.26290 Alpha virt. eigenvalues -- 0.26643 0.27055 0.27234 0.27986 0.28599 Alpha virt. eigenvalues -- 0.29157 0.29505 0.29913 0.30100 0.30696 Alpha virt. eigenvalues -- 0.31255 0.31720 0.32088 0.32518 0.32757 Alpha virt. eigenvalues -- 0.32981 0.33282 0.33670 0.34009 0.34471 Alpha virt. eigenvalues -- 0.34915 0.35337 0.36165 0.36289 0.36565 Alpha virt. eigenvalues -- 0.36905 0.37111 0.37711 0.37904 0.38578 Alpha virt. eigenvalues -- 0.38929 0.39052 0.39323 0.39728 0.39956 Alpha virt. eigenvalues -- 0.40294 0.40706 0.41352 0.41613 0.41766 Alpha virt. eigenvalues -- 0.42069 0.42235 0.42830 0.42985 0.43264 Alpha virt. eigenvalues -- 0.43542 0.43896 0.44221 0.44657 0.44824 Alpha virt. eigenvalues -- 0.45050 0.45229 0.45246 0.45369 0.46060 Alpha virt. eigenvalues -- 0.46420 0.46556 0.46775 0.46996 0.47369 Alpha virt. eigenvalues -- 0.47846 0.47957 0.48180 0.48334 0.48570 Alpha virt. eigenvalues -- 0.48958 0.49207 0.49456 0.49802 0.50242 Alpha virt. eigenvalues -- 0.50741 0.50907 0.51294 0.51682 0.52133 Alpha virt. eigenvalues -- 0.52506 0.53386 0.53819 0.54138 0.54378 Alpha virt. eigenvalues -- 0.55315 0.55450 0.55871 0.55921 0.56286 Alpha virt. eigenvalues -- 0.57321 0.57492 0.57581 0.58324 0.58495 Alpha virt. eigenvalues -- 0.59144 0.59309 0.60232 0.60718 0.61439 Alpha virt. eigenvalues -- 0.61612 0.61715 0.62192 0.63064 0.63428 Alpha virt. eigenvalues -- 0.64303 0.64682 0.65241 0.65701 0.66350 Alpha virt. eigenvalues -- 0.66670 0.67181 0.67647 0.68126 0.68349 Alpha virt. eigenvalues -- 0.68385 0.68942 0.69703 0.70823 0.71343 Alpha virt. eigenvalues -- 0.71704 0.72040 0.72784 0.72895 0.73127 Alpha virt. eigenvalues -- 0.73934 0.75069 0.75616 0.75916 0.76572 Alpha virt. eigenvalues -- 0.77279 0.77468 0.77829 0.78790 0.78834 Alpha virt. eigenvalues -- 0.79927 0.80393 0.80557 0.81776 0.82290 Alpha virt. eigenvalues -- 0.82788 0.83239 0.84046 0.84261 0.84950 Alpha virt. eigenvalues -- 0.85704 0.86349 0.86463 0.87137 0.87647 Alpha virt. eigenvalues -- 0.88060 0.88534 0.89473 0.89564 0.90226 Alpha virt. eigenvalues -- 0.90730 0.91061 0.91768 0.92251 0.92633 Alpha virt. eigenvalues -- 0.93562 0.93944 0.94606 0.94896 0.95279 Alpha virt. eigenvalues -- 0.95478 0.96234 0.96997 0.97139 0.97484 Alpha virt. eigenvalues -- 0.98082 0.99100 0.99773 1.00348 1.00677 Alpha virt. eigenvalues -- 1.00862 1.01307 1.01844 1.02365 1.03397 Alpha virt. eigenvalues -- 1.03636 1.04472 1.05136 1.05734 1.05959 Alpha virt. eigenvalues -- 1.07170 1.07712 1.07838 1.09227 1.09421 Alpha virt. eigenvalues -- 1.10046 1.11093 1.11309 1.11712 1.12409 Alpha virt. eigenvalues -- 1.12692 1.13384 1.14394 1.14721 1.14867 Alpha virt. eigenvalues -- 1.15111 1.16278 1.16953 1.17162 1.17501 Alpha virt. eigenvalues -- 1.18890 1.19208 1.19710 1.19858 1.20530 Alpha virt. eigenvalues -- 1.21827 1.22072 1.22289 1.22691 1.23746 Alpha virt. eigenvalues -- 1.24728 1.24848 1.25455 1.25677 1.26042 Alpha virt. eigenvalues -- 1.26349 1.27888 1.27921 1.29127 1.29539 Alpha virt. eigenvalues -- 1.29846 1.30482 1.30919 1.31159 1.31412 Alpha virt. eigenvalues -- 1.32636 1.33301 1.33748 1.34658 1.34936 Alpha virt. eigenvalues -- 1.37151 1.37799 1.38216 1.38713 1.39295 Alpha virt. eigenvalues -- 1.40816 1.41648 1.42866 1.43506 1.44402 Alpha virt. eigenvalues -- 1.44649 1.45771 1.46317 1.46504 1.47566 Alpha virt. eigenvalues -- 1.48287 1.48722 1.48950 1.49400 1.49789 Alpha virt. eigenvalues -- 1.50055 1.50250 1.50636 1.51578 1.52280 Alpha virt. eigenvalues -- 1.52492 1.52900 1.53321 1.53456 1.54093 Alpha virt. eigenvalues -- 1.54817 1.54888 1.55236 1.55574 1.56130 Alpha virt. eigenvalues -- 1.56569 1.56805 1.57382 1.57402 1.57709 Alpha virt. eigenvalues -- 1.58406 1.58799 1.59288 1.59867 1.60043 Alpha virt. eigenvalues -- 1.61258 1.61427 1.61717 1.62291 1.62851 Alpha virt. eigenvalues -- 1.63191 1.63621 1.63977 1.64678 1.64929 Alpha virt. eigenvalues -- 1.65585 1.66532 1.67561 1.68220 1.69331 Alpha virt. eigenvalues -- 1.69611 1.70165 1.70327 1.71547 1.71928 Alpha virt. eigenvalues -- 1.72427 1.73034 1.73426 1.74206 1.75019 Alpha virt. eigenvalues -- 1.75384 1.76999 1.77114 1.77546 1.78003 Alpha virt. eigenvalues -- 1.78851 1.79103 1.80602 1.81173 1.82056 Alpha virt. eigenvalues -- 1.82701 1.83374 1.84616 1.85450 1.85905 Alpha virt. eigenvalues -- 1.86308 1.87643 1.88435 1.88714 1.89971 Alpha virt. eigenvalues -- 1.90231 1.90806 1.91135 1.92072 1.92746 Alpha virt. eigenvalues -- 1.93878 1.94541 1.95171 1.95537 1.96631 Alpha virt. eigenvalues -- 1.97023 1.97382 1.97940 1.98215 1.99208 Alpha virt. eigenvalues -- 1.99524 2.00144 2.00434 2.01604 2.02091 Alpha virt. eigenvalues -- 2.02311 2.03029 2.03399 2.04379 2.04783 Alpha virt. eigenvalues -- 2.05363 2.05736 2.06513 2.07233 2.08778 Alpha virt. eigenvalues -- 2.08934 2.09516 2.09642 2.10206 2.10964 Alpha virt. eigenvalues -- 2.11138 2.11894 2.12297 2.13150 2.13325 Alpha virt. eigenvalues -- 2.14388 2.15291 2.16032 2.17471 2.17629 Alpha virt. eigenvalues -- 2.17997 2.18948 2.19086 2.19746 2.20442 Alpha virt. eigenvalues -- 2.21235 2.21595 2.21995 2.22602 2.23451 Alpha virt. eigenvalues -- 2.23720 2.24805 2.25450 2.25646 2.26062 Alpha virt. eigenvalues -- 2.26554 2.26685 2.27850 2.28496 2.28702 Alpha virt. eigenvalues -- 2.29362 2.30466 2.30870 2.31596 2.32051 Alpha virt. eigenvalues -- 2.32848 2.33450 2.34023 2.35040 2.35567 Alpha virt. eigenvalues -- 2.35906 2.36326 2.36928 2.37280 2.37594 Alpha virt. eigenvalues -- 2.38271 2.38836 2.39439 2.39595 2.40106 Alpha virt. eigenvalues -- 2.40219 2.40647 2.41106 2.41666 2.42838 Alpha virt. eigenvalues -- 2.44124 2.44286 2.45043 2.45578 2.46162 Alpha virt. eigenvalues -- 2.46875 2.46897 2.47887 2.48841 2.49476 Alpha virt. eigenvalues -- 2.49903 2.50557 2.51039 2.51784 2.52384 Alpha virt. eigenvalues -- 2.52823 2.53466 2.53820 2.53900 2.54384 Alpha virt. eigenvalues -- 2.55424 2.56140 2.56787 2.56891 2.57569 Alpha virt. eigenvalues -- 2.57995 2.58425 2.59180 2.59624 2.60322 Alpha virt. eigenvalues -- 2.60438 2.60840 2.61394 2.61614 2.61624 Alpha virt. eigenvalues -- 2.62096 2.62387 2.63474 2.64119 2.64579 Alpha virt. eigenvalues -- 2.65159 2.65526 2.65952 2.66372 2.67286 Alpha virt. eigenvalues -- 2.67335 2.68332 2.68572 2.69118 2.69816 Alpha virt. eigenvalues -- 2.70101 2.70667 2.70942 2.71422 2.72567 Alpha virt. eigenvalues -- 2.73415 2.73790 2.74373 2.74917 2.75179 Alpha virt. eigenvalues -- 2.75705 2.76226 2.76891 2.77574 2.78089 Alpha virt. eigenvalues -- 2.78453 2.79235 2.79519 2.79947 2.80142 Alpha virt. eigenvalues -- 2.80789 2.81855 2.82069 2.82587 2.83023 Alpha virt. eigenvalues -- 2.83512 2.83896 2.84345 2.85294 2.85733 Alpha virt. eigenvalues -- 2.86298 2.86973 2.87449 2.88468 2.88825 Alpha virt. eigenvalues -- 2.89815 2.90462 2.90898 2.91505 2.92126 Alpha virt. eigenvalues -- 2.92436 2.93719 2.94634 2.95575 2.95972 Alpha virt. eigenvalues -- 2.96255 2.97083 2.97436 2.98170 2.98551 Alpha virt. eigenvalues -- 2.99075 3.00576 3.01763 3.01953 3.02724 Alpha virt. eigenvalues -- 3.03688 3.03821 3.04510 3.05103 3.05297 Alpha virt. eigenvalues -- 3.06284 3.06808 3.07536 3.08382 3.09035 Alpha virt. eigenvalues -- 3.09896 3.09920 3.10467 3.11309 3.11733 Alpha virt. eigenvalues -- 3.12494 3.12855 3.13263 3.14077 3.14449 Alpha virt. eigenvalues -- 3.14854 3.15080 3.15486 3.15784 3.16262 Alpha virt. eigenvalues -- 3.16648 3.16986 3.17370 3.18358 3.18461 Alpha virt. eigenvalues -- 3.19153 3.19703 3.20653 3.21072 3.21310 Alpha virt. eigenvalues -- 3.21766 3.22874 3.23128 3.23539 3.24110 Alpha virt. eigenvalues -- 3.24488 3.25277 3.25708 3.25802 3.26556 Alpha virt. eigenvalues -- 3.27499 3.27975 3.28431 3.28948 3.29576 Alpha virt. eigenvalues -- 3.30008 3.30447 3.30876 3.31002 3.31324 Alpha virt. eigenvalues -- 3.32162 3.33021 3.33246 3.34134 3.34446 Alpha virt. eigenvalues -- 3.34568 3.35678 3.35822 3.36068 3.36635 Alpha virt. eigenvalues -- 3.37221 3.37507 3.37991 3.38264 3.39251 Alpha virt. eigenvalues -- 3.40001 3.40311 3.41152 3.41531 3.42438 Alpha virt. eigenvalues -- 3.42502 3.43248 3.43725 3.44563 3.45279 Alpha virt. eigenvalues -- 3.45494 3.46032 3.46371 3.46799 3.47649 Alpha virt. eigenvalues -- 3.47857 3.48235 3.48955 3.49205 3.49617 Alpha virt. eigenvalues -- 3.50028 3.50652 3.51120 3.51175 3.52077 Alpha virt. eigenvalues -- 3.52217 3.52786 3.53601 3.54370 3.54936 Alpha virt. eigenvalues -- 3.55150 3.55640 3.55828 3.56996 3.58300 Alpha virt. eigenvalues -- 3.58724 3.59082 3.59553 3.60997 3.61377 Alpha virt. eigenvalues -- 3.61899 3.62319 3.62871 3.63756 3.64510 Alpha virt. eigenvalues -- 3.64937 3.66694 3.67064 3.67510 3.68009 Alpha virt. eigenvalues -- 3.68967 3.69449 3.70191 3.71185 3.71505 Alpha virt. eigenvalues -- 3.72197 3.73664 3.75646 3.76415 3.77153 Alpha virt. eigenvalues -- 3.78765 3.79682 3.80612 3.81583 3.82094 Alpha virt. eigenvalues -- 3.85637 3.86959 3.87525 3.88593 3.89098 Alpha virt. eigenvalues -- 3.89964 3.91506 3.92130 3.92436 3.93348 Alpha virt. eigenvalues -- 3.94376 3.94916 3.95221 3.95645 3.97028 Alpha virt. eigenvalues -- 3.97349 3.98596 3.99111 4.00692 4.01068 Alpha virt. eigenvalues -- 4.01755 4.02081 4.03666 4.04523 4.05230 Alpha virt. eigenvalues -- 4.06076 4.07151 4.07643 4.08633 4.09185 Alpha virt. eigenvalues -- 4.10167 4.11572 4.12583 4.12989 4.13706 Alpha virt. eigenvalues -- 4.14564 4.16367 4.17626 4.19432 4.19711 Alpha virt. eigenvalues -- 4.19776 4.20875 4.22091 4.23752 4.25212 Alpha virt. eigenvalues -- 4.26276 4.26957 4.27097 4.27623 4.28446 Alpha virt. eigenvalues -- 4.29083 4.29701 4.30308 4.31601 4.34036 Alpha virt. eigenvalues -- 4.34658 4.35355 4.36053 4.36381 4.37771 Alpha virt. eigenvalues -- 4.38211 4.39222 4.39936 4.40753 4.41275 Alpha virt. eigenvalues -- 4.41984 4.42620 4.43241 4.45450 4.46874 Alpha virt. eigenvalues -- 4.48270 4.48540 4.51017 4.51974 4.54098 Alpha virt. eigenvalues -- 4.54973 4.56037 4.57616 4.58680 4.59860 Alpha virt. eigenvalues -- 4.61412 4.62056 4.63963 4.65651 4.66151 Alpha virt. eigenvalues -- 4.66775 4.68950 4.72566 4.72729 4.74295 Alpha virt. eigenvalues -- 4.77171 4.78954 4.79845 4.83452 4.84730 Alpha virt. eigenvalues -- 4.85834 4.87188 4.89433 4.91201 4.91320 Alpha virt. eigenvalues -- 4.93509 4.94235 4.96283 4.97668 4.99663 Alpha virt. eigenvalues -- 5.01678 5.06881 5.10650 5.12582 5.13093 Alpha virt. eigenvalues -- 5.13498 5.15800 5.16384 5.16939 5.18700 Alpha virt. eigenvalues -- 5.20299 5.21246 5.21684 5.23002 5.24549 Alpha virt. eigenvalues -- 5.25850 5.28486 5.31070 5.34152 5.36427 Alpha virt. eigenvalues -- 5.37259 5.41155 5.42274 5.43305 5.47156 Alpha virt. eigenvalues -- 5.49847 5.54947 5.55643 5.57316 5.57556 Alpha virt. eigenvalues -- 5.60691 5.62599 5.63185 5.67352 5.69344 Alpha virt. eigenvalues -- 5.70121 5.79168 5.81916 5.83869 5.84527 Alpha virt. eigenvalues -- 5.86110 5.87464 5.89088 5.93476 5.96608 Alpha virt. eigenvalues -- 6.02018 6.05909 6.06492 6.07448 6.12611 Alpha virt. eigenvalues -- 6.13416 6.16313 6.17802 6.19153 6.23246 Alpha virt. eigenvalues -- 6.25637 6.32073 6.39169 6.40131 6.41106 Alpha virt. eigenvalues -- 6.43189 6.46760 6.53288 6.54570 6.60229 Alpha virt. eigenvalues -- 6.66690 6.70536 6.73059 6.77720 6.79749 Alpha virt. eigenvalues -- 6.80127 6.82093 6.85874 6.89154 6.90521 Alpha virt. eigenvalues -- 6.91420 6.95737 7.00572 7.01047 7.05397 Alpha virt. eigenvalues -- 7.10652 7.15740 7.17568 7.18439 7.22751 Alpha virt. eigenvalues -- 7.26053 7.29974 7.31264 7.41114 7.46149 Alpha virt. eigenvalues -- 7.50460 22.13763 22.28852 22.32245 22.34486 Alpha virt. eigenvalues -- 22.35007 22.37443 22.42390 22.52543 22.56057 Alpha virt. eigenvalues -- 22.59950 22.62763 22.66306 22.71033 22.78163 Alpha virt. eigenvalues -- 22.84449 22.87386 22.95183 23.06261 23.41965 Alpha virt. eigenvalues -- 23.44081 23.46978 32.48950 32.63168 43.83061 Alpha virt. eigenvalues -- 43.97008 44.04029 44.19916 44.50176 44.55444 Alpha virt. eigenvalues -- 105.34169 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.306097 2 C -0.170181 3 C -0.115742 4 C 0.088778 5 C 0.593925 6 C -0.099399 7 H 0.144604 8 H 0.150739 9 O -0.398651 10 C 0.249760 11 O -0.252044 12 O -0.367996 13 O -0.364157 14 H 0.137155 15 C 0.415456 16 C -0.400367 17 H 0.130307 18 H 0.128534 19 H 0.131398 20 C -0.407904 21 H 0.140129 22 H 0.125642 23 H 0.127254 24 C -0.228794 25 C 0.179127 26 C -0.178470 27 C -0.113464 28 C -0.172909 29 C -0.160012 30 C -0.212331 31 H 0.147653 32 H 0.163852 33 H 0.181002 34 H 0.160982 35 H 0.152072 36 H 0.147872 37 H 0.152962 38 H 0.148286 39 Pd 0.067414 40 H 0.160048 41 H 0.148489 42 O -0.537790 43 O -0.500011 44 C 0.398804 45 C -0.389552 46 H 0.136380 47 H 0.125247 48 H 0.120061 49 H 0.187053 50 C -0.287017 51 H 0.187813 52 C 0.029071 53 N -0.082100 54 H 0.187121 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161493 2 C -0.019442 3 C 0.045240 4 C 0.248826 5 C 0.593925 6 C 0.037756 9 O -0.398651 10 C 0.249760 11 O -0.252044 12 O -0.367996 13 O -0.364157 15 C 0.415456 16 C -0.010128 20 C -0.014880 24 C 0.220326 25 C 0.179127 26 C -0.030817 27 C 0.038608 28 C -0.024421 29 C 0.020991 30 C -0.048479 39 Pd 0.067414 42 O -0.537790 43 O -0.500011 44 C 0.398804 45 C -0.007865 50 C 0.274971 52 C 0.029071 53 N -0.082100 Electronic spatial extent (au): = 10941.8118 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.6070 Y= -1.4889 Z= 5.4345 Tot= 9.4666 Quadrupole moment (field-independent basis, Debye-Ang): XX= -130.5075 YY= -176.0241 ZZ= -190.8845 XY= 10.5856 XZ= 5.6879 YZ= 25.8690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.2979 YY= -10.2187 ZZ= -25.0792 XY= 10.5856 XZ= 5.6879 YZ= 25.8690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 220.3476 YYY= 54.2332 ZZZ= 34.6582 XYY= 57.6363 XXY= 84.1748 XXZ= 45.5885 XZZ= 50.3056 YZZ= 4.7538 YYZ= 54.1898 XYZ= 18.0831 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6828.6621 YYYY= -4042.3174 ZZZZ= -2195.8302 XXXY= 409.5919 XXXZ= 274.2320 YYYX= 184.2345 YYYZ= 80.9392 ZZZX= -86.6540 ZZZY= 213.2878 XXYY= -1762.2456 XXZZ= -1637.0057 YYZZ= -1068.7027 XXYZ= 147.6441 YYXZ= 46.5112 ZZXY= 26.7577 N-N= 3.308645647961D+03 E-N=-9.979889253749D+03 KE= 1.363049472683D+03 1\1\GINC-HEBBE20-5\SP\RB3LYP\Gen\C21H25N1O6Pd1\ROOT\15-Sep-2019\0\\# B 3LYP/gen pseudo=read EmpiricalDispersion=GD3 SP scrf=(solvent=acetonit rile,SMD)\\TS1_OAc-Zcu_ts1_B3LYP-TZVP_SP\\0,1\C,0,-1.28609,-2.40142,0. 66328\C,0,-0.36399,-2.68132,-0.26753\C,0,0.08184,-1.67815,-1.25014\C,0 ,-0.63786,-0.44671,-1.37242\C,0,-1.94166,-1.04854,0.77858\C,0,-1.88012 ,-0.24404,-0.54486\H,0,-1.60625,-3.15244,1.38562\H,0,0.10173,-3.66602, -0.31273\O,0,-3.34413,-1.20265,0.9805\C,0,-1.34537,-0.25199,1.95535\O, 0,-1.93857,0.92451,2.10169\O,0,-0.43098,-0.64865,2.64667\O,0,-3.02106, -0.76748,-1.23349\H,0,-2.03518,0.81852,-0.32915\C,0,-4.04557,-0.96038, -0.26611\C,0,-4.84284,-2.19369,-0.64442\H,0,-4.17405,-3.06,-0.71402\H, 0,-5.61156,-2.38869,0.1142\H,0,-5.33807,-2.03693,-1.61174\C,0,-4.90314 ,0.28889,-0.10522\H,0,-4.27753,1.1618,0.11536\H,0,-5.46786,0.47335,-1. 02841\H,0,-5.613,0.14748,0.72028\C,0,-1.39118,1.82347,3.08122\C,0,2.02 625,-1.30232,-0.5367\C,0,3.50123,-2.44598,1.01385\C,0,4.47161,-2.55901 ,0.01064\C,0,4.20952,-2.06427,-1.27388\C,0,2.27392,-1.8367,0.73812\C,0 ,2.98571,-1.44993,-1.55278\H,0,3.69773,-2.8376,2.01373\H,0,2.77861,-1. 07779,-2.55758\H,0,1.51204,-1.75552,1.51387\H,0,0.53602,-2.07063,-2.15 697\H,0,5.42527,-3.04497,0.2244\H,0,-0.32744,1.99639,2.87744\H,0,-1.95 598,2.75443,2.97733\H,0,-1.51607,1.40881,4.08956\Pd,0,0.97704,0.50989, -0.52268\H,0,-0.70163,-0.0022,-2.36805\H,0,4.95916,-2.16172,-2.06179\O ,0,-0.04434,2.33883,-0.32778\O,0,-0.5281,2.58512,-2.50905\C,0,-0.62022 ,2.92342,-1.31975\C,0,-1.50314,4.09817,-0.91918\H,0,-2.46885,3.69841,- 0.5721\H,0,-1.05834,4.65988,-0.08745\H,0,-1.68529,4.76142,-1.77311\H,0 ,4.65428,2.6459,2.50161\C,0,4.86709,2.36067,1.46175\H,0,5.64423,1.5835 7,1.44706\C,0,3.66099,1.84473,0.84436\N,0,2.70301,1.42306,0.3566\H,0,5 .21853,3.24153,0.90634\\Version=ES64L-G16RevB.01\State=1-A\HF=-1449.94 40905\RMSD=5.046e-09\Dipole=2.9928247,-0.5857973,2.1381046\Quadrupole= 26.2431198,-7.5973826,-18.6457371,7.870115,4.228846,19.2329413\PG=C01 [X(C21H25N1O6Pd1)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 7 hours 55 minutes 39.4 seconds. Elapsed time: 0 days 0 hours 23 minutes 50.0 seconds. File lengths (MBytes): RWF= 819 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 15 17:36:04 2019.