Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4750725/Gau-22678.inp" -scrdir="/local/tmp.4750725/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 22679. 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 16-Oct-2019 ****************************************** %Chk=TS8_OAc-Zcu2_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; ------------------------ TS8_OAc-Zcu2_M06-TZVP_SP ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65355 -0.23347 -1.39813 C 0.57477 -0.86627 -1.7756 C 0.76325 -2.30176 -1.52301 C -0.21677 -3.06654 -1.02129 C -1.61001 -0.97813 -0.44513 C -1.56331 -2.53146 -0.61027 H -1.17182 0.3104 -2.18032 H 1.06085 -0.4817 -2.67638 H -0.07973 -4.14009 -0.88238 H 1.72149 -2.73875 -1.80264 O -1.23451 -0.81254 0.90508 C -3.03986 -0.47871 -0.73244 O -3.67051 -0.0194 0.33566 O -3.51543 -0.51914 -1.84866 O -1.92738 -2.96357 0.70208 H -2.34182 -2.89799 -1.29246 C -1.41491 -2.02978 1.65341 C -0.05808 -2.44543 2.20989 H 0.6761 -2.54813 1.40532 H 0.29735 -1.67725 2.9092 H -0.15019 -3.3969 2.74851 C -2.45634 -1.83513 2.74145 H -3.41216 -1.53687 2.30057 H -2.58653 -2.77025 3.30109 H -2.11966 -1.05684 3.43812 C -5.0075 0.48114 0.14632 H -1.461 1.49607 1.0703 Pd 1.25645 0.3288 -0.22091 C -1.15121 2.15172 0.26155 H -2.31197 3.82372 0.96942 C -0.25543 1.68488 -0.71346 C -1.62464 3.46621 0.20033 C 0.12127 2.53157 -1.77239 C -1.21806 4.32129 -0.8303 C -0.34248 3.84894 -1.81632 H 0.77196 2.15953 -2.56521 H -1.58876 5.34687 -0.87198 H -0.02712 4.50417 -2.63068 H -4.99731 1.32201 -0.55864 H -5.65987 -0.31563 -0.23176 H -5.34118 0.81298 1.13393 H 5.7604 -2.09757 -0.7365 O 3.87237 -0.66255 -1.74449 H 4.99824 -2.18417 0.8931 C 3.79758 -1.1798 -0.6196 C 4.81872 -2.22519 -0.189 O 2.88587 -0.93545 0.25455 H 4.4119 -3.22112 -0.42543 N 1.82606 1.57489 1.42856 C 2.10531 2.26869 2.30842 H 1.60974 3.17473 4.12592 C 2.44665 3.14202 3.41413 H 2.64235 4.15468 3.0344 H 3.34415 2.76146 3.92137 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 -0.653551 -0.233471 -1.398130 2 6 0 0.574770 -0.866269 -1.775600 3 6 0 0.763252 -2.301759 -1.523010 4 6 0 -0.216767 -3.066540 -1.021290 5 6 0 -1.610009 -0.978132 -0.445130 6 6 0 -1.563307 -2.531462 -0.610270 7 1 0 -1.171821 0.310399 -2.180320 8 1 0 1.060850 -0.481698 -2.676380 9 1 0 -0.079725 -4.140090 -0.882380 10 1 0 1.721493 -2.738747 -1.802640 11 8 0 -1.234510 -0.812541 0.905080 12 6 0 -3.039860 -0.478714 -0.732440 13 8 0 -3.670511 -0.019405 0.335660 14 8 0 -3.515430 -0.519145 -1.848660 15 8 0 -1.927377 -2.963572 0.702080 16 1 0 -2.341817 -2.897993 -1.292460 17 6 0 -1.414908 -2.029782 1.653410 18 6 0 -0.058077 -2.445430 2.209890 19 1 0 0.676103 -2.548129 1.405320 20 1 0 0.297351 -1.677249 2.909200 21 1 0 -0.150186 -3.396900 2.748510 22 6 0 -2.456338 -1.835133 2.741450 23 1 0 -3.412159 -1.536874 2.300570 24 1 0 -2.586527 -2.770253 3.301090 25 1 0 -2.119659 -1.056843 3.438120 26 6 0 -5.007501 0.481133 0.146320 27 1 0 -1.461003 1.496068 1.070300 28 46 0 1.256449 0.328802 -0.220910 29 6 0 -1.151214 2.151719 0.261550 30 1 0 -2.311976 3.823717 0.969420 31 6 0 -0.255433 1.684880 -0.713460 32 6 0 -1.624646 3.466208 0.200330 33 6 0 0.121266 2.531570 -1.772390 34 6 0 -1.218067 4.321289 -0.830300 35 6 0 -0.342486 3.848940 -1.816320 36 1 0 0.771956 2.159531 -2.565210 37 1 0 -1.588768 5.346868 -0.871980 38 1 0 -0.027127 4.504170 -2.630680 39 1 0 -4.997313 1.322003 -0.558640 40 1 0 -5.659870 -0.315638 -0.231760 41 1 0 -5.341182 0.812973 1.133930 42 1 0 5.760402 -2.097562 -0.736500 43 8 0 3.872370 -0.662544 -1.744490 44 1 0 4.998242 -2.184163 0.893100 45 6 0 3.797581 -1.179794 -0.619600 46 6 0 4.818722 -2.225183 -0.189000 47 8 0 2.885870 -0.935446 0.254550 48 1 0 4.411904 -3.221114 -0.425430 49 7 0 1.826057 1.574893 1.428560 50 6 0 2.105306 2.268693 2.308420 51 1 0 1.609735 3.174732 4.125920 52 6 0 2.446645 3.142024 3.414130 53 1 0 2.642343 4.154684 3.034400 54 1 0 3.344145 2.761465 3.921370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1864399 0.1473790 0.1156330 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 3333.1711348014 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 = 3333.1673413589 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 75937 LenP2D= 157028. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 6.82D-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= 40759788. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2879. Iteration 1 A*A^-1 deviation from orthogonality is 6.66D-15 for 3484 1265. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 7.11D-15 for 3484 2879. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.05292 SCF Done: E(RM06) = -1448.97437192 A.U. after 18 cycles NFock= 18 Conv=0.42D-08 -V/T= 2.0636 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.38 (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 -- -19.26641 -19.22989 -19.22851 -19.20509 -19.17296 Alpha occ. eigenvalues -- -19.14641 -14.41566 -10.37704 -10.35097 -10.33394 Alpha occ. eigenvalues -- -10.32469 -10.31228 -10.30907 -10.30026 -10.28944 Alpha occ. eigenvalues -- -10.27578 -10.27038 -10.26545 -10.24892 -10.24451 Alpha occ. eigenvalues -- -10.24428 -10.24398 -10.24390 -10.24216 -10.24060 Alpha occ. eigenvalues -- -10.22315 -10.22217 -10.21921 -3.45630 -2.15997 Alpha occ. eigenvalues -- -2.15763 -2.12777 -1.14417 -1.12125 -1.05203 Alpha occ. eigenvalues -- -1.05157 -1.03352 -0.96708 -0.94266 -0.87292 Alpha occ. eigenvalues -- -0.86254 -0.80918 -0.78277 -0.77912 -0.75807 Alpha occ. eigenvalues -- -0.75645 -0.74778 -0.72979 -0.72160 -0.70435 Alpha occ. eigenvalues -- -0.66204 -0.63663 -0.61536 -0.60384 -0.60212 Alpha occ. eigenvalues -- -0.58855 -0.56807 -0.53830 -0.52958 -0.52496 Alpha occ. eigenvalues -- -0.52090 -0.51942 -0.50629 -0.49982 -0.49557 Alpha occ. eigenvalues -- -0.48566 -0.47464 -0.46467 -0.46363 -0.46270 Alpha occ. eigenvalues -- -0.46045 -0.45847 -0.45173 -0.45028 -0.44779 Alpha occ. eigenvalues -- -0.44273 -0.44120 -0.43604 -0.42950 -0.42155 Alpha occ. eigenvalues -- -0.41249 -0.40927 -0.40269 -0.39861 -0.39435 Alpha occ. eigenvalues -- -0.39252 -0.38911 -0.38713 -0.37916 -0.37474 Alpha occ. eigenvalues -- -0.37320 -0.36896 -0.36454 -0.36382 -0.36227 Alpha occ. eigenvalues -- -0.35185 -0.34844 -0.33695 -0.33122 -0.33079 Alpha occ. eigenvalues -- -0.31540 -0.29460 -0.28799 -0.28175 -0.27694 Alpha occ. eigenvalues -- -0.27344 -0.27191 -0.26422 -0.26067 -0.25103 Alpha occ. eigenvalues -- -0.23758 -0.23192 Alpha virt. eigenvalues -- -0.06265 -0.03312 -0.01683 0.00086 0.00302 Alpha virt. eigenvalues -- 0.00707 0.01333 0.02292 0.02514 0.03293 Alpha virt. eigenvalues -- 0.03532 0.04677 0.05061 0.05529 0.05897 Alpha virt. eigenvalues -- 0.06516 0.07163 0.07757 0.07909 0.08218 Alpha virt. eigenvalues -- 0.08285 0.08803 0.09582 0.09791 0.10388 Alpha virt. eigenvalues -- 0.10537 0.10717 0.10983 0.11705 0.11845 Alpha virt. eigenvalues -- 0.12091 0.12362 0.12649 0.13221 0.13413 Alpha virt. eigenvalues -- 0.13629 0.13865 0.14455 0.14566 0.15209 Alpha virt. eigenvalues -- 0.15682 0.15982 0.16310 0.16617 0.17007 Alpha virt. eigenvalues -- 0.17367 0.17612 0.18083 0.18141 0.18845 Alpha virt. eigenvalues -- 0.19355 0.19650 0.20007 0.20711 0.20878 Alpha virt. eigenvalues -- 0.21521 0.21720 0.22195 0.22589 0.22691 Alpha virt. eigenvalues -- 0.23085 0.23392 0.23836 0.24331 0.24411 Alpha virt. eigenvalues -- 0.24723 0.25425 0.25888 0.26017 0.26352 Alpha virt. eigenvalues -- 0.26684 0.27069 0.27273 0.27652 0.27894 Alpha virt. eigenvalues -- 0.28149 0.28664 0.28977 0.29582 0.29733 Alpha virt. eigenvalues -- 0.30374 0.30676 0.31184 0.31805 0.31933 Alpha virt. eigenvalues -- 0.32450 0.32818 0.33322 0.33474 0.33941 Alpha virt. eigenvalues -- 0.34232 0.34287 0.34885 0.35042 0.35428 Alpha virt. eigenvalues -- 0.35730 0.36380 0.36456 0.36692 0.36953 Alpha virt. eigenvalues -- 0.37138 0.37495 0.37815 0.37991 0.38223 Alpha virt. eigenvalues -- 0.38524 0.38803 0.38998 0.39334 0.39499 Alpha virt. eigenvalues -- 0.39834 0.40168 0.40311 0.40541 0.41088 Alpha virt. eigenvalues -- 0.41203 0.41263 0.41546 0.41988 0.42261 Alpha virt. eigenvalues -- 0.42437 0.42618 0.42862 0.42982 0.43388 Alpha virt. eigenvalues -- 0.43436 0.43965 0.44239 0.44766 0.45019 Alpha virt. eigenvalues -- 0.45424 0.45610 0.46227 0.46502 0.46731 Alpha virt. eigenvalues -- 0.46898 0.47334 0.47658 0.48089 0.48279 Alpha virt. eigenvalues -- 0.48692 0.49180 0.49822 0.50068 0.51011 Alpha virt. eigenvalues -- 0.51059 0.51513 0.51750 0.52430 0.52604 Alpha virt. eigenvalues -- 0.53291 0.53750 0.54070 0.54616 0.55094 Alpha virt. eigenvalues -- 0.55389 0.55891 0.56605 0.56761 0.57120 Alpha virt. eigenvalues -- 0.57330 0.57873 0.58225 0.58644 0.59971 Alpha virt. eigenvalues -- 0.60176 0.60910 0.61325 0.61365 0.61810 Alpha virt. eigenvalues -- 0.62368 0.62827 0.63514 0.64179 0.64686 Alpha virt. eigenvalues -- 0.64754 0.65314 0.65743 0.66169 0.66470 Alpha virt. eigenvalues -- 0.66686 0.67138 0.67674 0.68087 0.68980 Alpha virt. eigenvalues -- 0.69414 0.69723 0.69914 0.70396 0.70776 Alpha virt. eigenvalues -- 0.71031 0.72149 0.72565 0.73072 0.73248 Alpha virt. eigenvalues -- 0.74160 0.74739 0.75083 0.76007 0.76422 Alpha virt. eigenvalues -- 0.77136 0.77318 0.78124 0.78796 0.79517 Alpha virt. eigenvalues -- 0.80106 0.80648 0.81316 0.82159 0.82658 Alpha virt. eigenvalues -- 0.83240 0.83729 0.83867 0.84882 0.85123 Alpha virt. eigenvalues -- 0.85903 0.86304 0.86365 0.86700 0.87557 Alpha virt. eigenvalues -- 0.88182 0.89201 0.89735 0.90401 0.90529 Alpha virt. eigenvalues -- 0.90873 0.91297 0.91436 0.92616 0.92701 Alpha virt. eigenvalues -- 0.93728 0.94331 0.94981 0.95171 0.95603 Alpha virt. eigenvalues -- 0.96903 0.97548 0.98008 0.98782 0.99194 Alpha virt. eigenvalues -- 0.99495 1.00377 1.00647 1.01073 1.02252 Alpha virt. eigenvalues -- 1.03100 1.03656 1.04023 1.04387 1.04848 Alpha virt. eigenvalues -- 1.05437 1.05599 1.06493 1.07116 1.07301 Alpha virt. eigenvalues -- 1.07498 1.07931 1.08436 1.09001 1.09679 Alpha virt. eigenvalues -- 1.10125 1.11704 1.12139 1.12503 1.13153 Alpha virt. eigenvalues -- 1.13573 1.14066 1.15226 1.15540 1.15945 Alpha virt. eigenvalues -- 1.17013 1.17481 1.17756 1.18756 1.19344 Alpha virt. eigenvalues -- 1.19556 1.20378 1.20935 1.21584 1.21999 Alpha virt. eigenvalues -- 1.22227 1.22652 1.23323 1.24195 1.24654 Alpha virt. eigenvalues -- 1.25417 1.26371 1.26624 1.27104 1.27607 Alpha virt. eigenvalues -- 1.28864 1.29172 1.29220 1.30262 1.30677 Alpha virt. eigenvalues -- 1.31346 1.31599 1.32007 1.32148 1.33479 Alpha virt. eigenvalues -- 1.33861 1.34490 1.34930 1.36339 1.37523 Alpha virt. eigenvalues -- 1.38456 1.38928 1.39481 1.41758 1.42164 Alpha virt. eigenvalues -- 1.42520 1.44032 1.44235 1.45225 1.45696 Alpha virt. eigenvalues -- 1.45854 1.46002 1.46691 1.47508 1.47734 Alpha virt. eigenvalues -- 1.48179 1.48344 1.48406 1.49129 1.49249 Alpha virt. eigenvalues -- 1.49738 1.49885 1.50893 1.50984 1.52200 Alpha virt. eigenvalues -- 1.52591 1.52616 1.53371 1.53683 1.53807 Alpha virt. eigenvalues -- 1.53915 1.54345 1.55160 1.55610 1.56417 Alpha virt. eigenvalues -- 1.56959 1.57614 1.58050 1.58582 1.59081 Alpha virt. eigenvalues -- 1.59318 1.59714 1.60048 1.61194 1.61380 Alpha virt. eigenvalues -- 1.61926 1.62120 1.62905 1.63367 1.64183 Alpha virt. eigenvalues -- 1.64644 1.65275 1.65724 1.66814 1.67027 Alpha virt. eigenvalues -- 1.68266 1.68701 1.69526 1.70024 1.70517 Alpha virt. eigenvalues -- 1.71019 1.71669 1.71916 1.72879 1.73151 Alpha virt. eigenvalues -- 1.74166 1.74954 1.75427 1.76581 1.77057 Alpha virt. eigenvalues -- 1.77373 1.78038 1.79223 1.79963 1.80816 Alpha virt. eigenvalues -- 1.81072 1.81993 1.83344 1.83856 1.83881 Alpha virt. eigenvalues -- 1.85021 1.85801 1.86590 1.87210 1.88198 Alpha virt. eigenvalues -- 1.88784 1.89591 1.90407 1.91516 1.92102 Alpha virt. eigenvalues -- 1.92355 1.92846 1.93201 1.93610 1.93969 Alpha virt. eigenvalues -- 1.94148 1.94788 1.95625 1.95833 1.97166 Alpha virt. eigenvalues -- 1.97544 1.98230 1.99563 2.00117 2.00493 Alpha virt. eigenvalues -- 2.00714 2.00918 2.01930 2.02822 2.03145 Alpha virt. eigenvalues -- 2.04164 2.04526 2.04633 2.05726 2.05872 Alpha virt. eigenvalues -- 2.06687 2.07017 2.08139 2.08850 2.09418 Alpha virt. eigenvalues -- 2.09504 2.10040 2.11095 2.11911 2.12200 Alpha virt. eigenvalues -- 2.13027 2.14073 2.14726 2.15081 2.15977 Alpha virt. eigenvalues -- 2.16730 2.17433 2.18083 2.18413 2.18600 Alpha virt. eigenvalues -- 2.19106 2.20378 2.21168 2.21677 2.21980 Alpha virt. eigenvalues -- 2.22428 2.22580 2.22826 2.23499 2.23997 Alpha virt. eigenvalues -- 2.24268 2.24834 2.25784 2.26170 2.26628 Alpha virt. eigenvalues -- 2.27509 2.28352 2.28474 2.29110 2.29661 Alpha virt. eigenvalues -- 2.30413 2.30720 2.31642 2.32492 2.32947 Alpha virt. eigenvalues -- 2.33320 2.34059 2.34290 2.35366 2.36076 Alpha virt. eigenvalues -- 2.36618 2.37124 2.37516 2.37741 2.38529 Alpha virt. eigenvalues -- 2.39470 2.39927 2.40026 2.40442 2.41297 Alpha virt. eigenvalues -- 2.41847 2.42219 2.43203 2.44277 2.44558 Alpha virt. eigenvalues -- 2.44958 2.45767 2.46481 2.46530 2.46846 Alpha virt. eigenvalues -- 2.47488 2.48063 2.48418 2.48953 2.50186 Alpha virt. eigenvalues -- 2.50658 2.51336 2.51510 2.51604 2.52157 Alpha virt. eigenvalues -- 2.52831 2.53467 2.53610 2.54025 2.54528 Alpha virt. eigenvalues -- 2.55164 2.56420 2.57383 2.57830 2.58041 Alpha virt. eigenvalues -- 2.58715 2.59161 2.59753 2.59880 2.60342 Alpha virt. eigenvalues -- 2.61016 2.61251 2.61542 2.62921 2.63515 Alpha virt. eigenvalues -- 2.63780 2.63927 2.64887 2.65353 2.65657 Alpha virt. eigenvalues -- 2.66519 2.66555 2.67522 2.67919 2.68674 Alpha virt. eigenvalues -- 2.69462 2.69707 2.70163 2.70370 2.70818 Alpha virt. eigenvalues -- 2.71232 2.72557 2.73040 2.73607 2.73861 Alpha virt. eigenvalues -- 2.74710 2.75074 2.75175 2.75784 2.76084 Alpha virt. eigenvalues -- 2.77021 2.77305 2.77958 2.78383 2.78933 Alpha virt. eigenvalues -- 2.79700 2.80272 2.80707 2.81072 2.81416 Alpha virt. eigenvalues -- 2.81897 2.82576 2.83397 2.83949 2.84219 Alpha virt. eigenvalues -- 2.84592 2.85223 2.86337 2.86817 2.87351 Alpha virt. eigenvalues -- 2.88191 2.88374 2.88858 2.88910 2.89709 Alpha virt. eigenvalues -- 2.90721 2.91036 2.91932 2.92231 2.92723 Alpha virt. eigenvalues -- 2.94243 2.95223 2.95621 2.96203 2.97391 Alpha virt. eigenvalues -- 2.97677 2.98487 2.99107 2.99285 3.00060 Alpha virt. eigenvalues -- 3.00774 3.01247 3.01366 3.01616 3.02198 Alpha virt. eigenvalues -- 3.03032 3.04141 3.04835 3.05325 3.05577 Alpha virt. eigenvalues -- 3.06407 3.06879 3.07473 3.07924 3.08452 Alpha virt. eigenvalues -- 3.09077 3.09189 3.09389 3.09698 3.10418 Alpha virt. eigenvalues -- 3.10666 3.11294 3.11541 3.12008 3.12823 Alpha virt. eigenvalues -- 3.13092 3.13860 3.14502 3.15183 3.16079 Alpha virt. eigenvalues -- 3.16482 3.16802 3.17370 3.18150 3.19170 Alpha virt. eigenvalues -- 3.19688 3.19744 3.20459 3.20483 3.21126 Alpha virt. eigenvalues -- 3.22046 3.22346 3.22942 3.23133 3.23737 Alpha virt. eigenvalues -- 3.24134 3.24526 3.24873 3.25526 3.25848 Alpha virt. eigenvalues -- 3.26452 3.26718 3.27483 3.28085 3.28213 Alpha virt. eigenvalues -- 3.29190 3.29350 3.30049 3.30154 3.30734 Alpha virt. eigenvalues -- 3.31305 3.31645 3.32043 3.33010 3.33282 Alpha virt. eigenvalues -- 3.34275 3.34660 3.34934 3.35500 3.36164 Alpha virt. eigenvalues -- 3.36469 3.37436 3.37761 3.38147 3.38753 Alpha virt. eigenvalues -- 3.39871 3.40020 3.40512 3.41320 3.41655 Alpha virt. eigenvalues -- 3.42113 3.42635 3.43399 3.43583 3.44013 Alpha virt. eigenvalues -- 3.44710 3.44912 3.45511 3.45904 3.46377 Alpha virt. eigenvalues -- 3.47028 3.47323 3.47907 3.48474 3.48960 Alpha virt. eigenvalues -- 3.49095 3.49692 3.49871 3.50304 3.50976 Alpha virt. eigenvalues -- 3.51745 3.52141 3.53245 3.53617 3.54429 Alpha virt. eigenvalues -- 3.55041 3.55661 3.55741 3.56430 3.57783 Alpha virt. eigenvalues -- 3.58334 3.59443 3.59614 3.60082 3.60579 Alpha virt. eigenvalues -- 3.61267 3.61776 3.63176 3.64192 3.64472 Alpha virt. eigenvalues -- 3.64982 3.65208 3.66359 3.66813 3.67853 Alpha virt. eigenvalues -- 3.68873 3.69587 3.71219 3.72231 3.72795 Alpha virt. eigenvalues -- 3.73434 3.75340 3.75645 3.76354 3.76669 Alpha virt. eigenvalues -- 3.78937 3.80270 3.81258 3.82033 3.82802 Alpha virt. eigenvalues -- 3.83174 3.84073 3.84841 3.85471 3.85538 Alpha virt. eigenvalues -- 3.86698 3.87832 3.88947 3.89677 3.91014 Alpha virt. eigenvalues -- 3.91526 3.92536 3.93563 3.94100 3.95690 Alpha virt. eigenvalues -- 3.95863 3.96214 3.96388 3.96859 3.97763 Alpha virt. eigenvalues -- 3.98804 3.99534 4.00818 4.01523 4.02449 Alpha virt. eigenvalues -- 4.02586 4.03549 4.04164 4.06382 4.06892 Alpha virt. eigenvalues -- 4.07584 4.08021 4.09681 4.11146 4.12780 Alpha virt. eigenvalues -- 4.13444 4.13908 4.14683 4.15908 4.16234 Alpha virt. eigenvalues -- 4.16813 4.17297 4.18951 4.19277 4.20792 Alpha virt. eigenvalues -- 4.21251 4.21836 4.22336 4.22935 4.24253 Alpha virt. eigenvalues -- 4.25550 4.25923 4.26063 4.26714 4.27127 Alpha virt. eigenvalues -- 4.28578 4.28912 4.29450 4.29726 4.30944 Alpha virt. eigenvalues -- 4.32241 4.33615 4.34275 4.36309 4.36852 Alpha virt. eigenvalues -- 4.40252 4.41066 4.42621 4.42805 4.46169 Alpha virt. eigenvalues -- 4.46532 4.49376 4.52891 4.54035 4.54982 Alpha virt. eigenvalues -- 4.56048 4.57205 4.58903 4.59996 4.60952 Alpha virt. eigenvalues -- 4.63391 4.65144 4.65628 4.66874 4.67666 Alpha virt. eigenvalues -- 4.68626 4.71517 4.73705 4.76292 4.77718 Alpha virt. eigenvalues -- 4.78293 4.79842 4.83700 4.87358 4.88253 Alpha virt. eigenvalues -- 4.90921 4.92668 4.93253 4.94822 4.99040 Alpha virt. eigenvalues -- 5.00234 5.01603 5.02234 5.05156 5.07362 Alpha virt. eigenvalues -- 5.10935 5.12728 5.15847 5.18102 5.19065 Alpha virt. eigenvalues -- 5.19244 5.21221 5.21283 5.23961 5.24470 Alpha virt. eigenvalues -- 5.25477 5.27577 5.29844 5.30363 5.33894 Alpha virt. eigenvalues -- 5.37046 5.37873 5.38428 5.42312 5.47850 Alpha virt. eigenvalues -- 5.50700 5.52213 5.55027 5.56606 5.56996 Alpha virt. eigenvalues -- 5.59008 5.62054 5.63339 5.64055 5.65078 Alpha virt. eigenvalues -- 5.68977 5.79211 5.82085 5.82560 5.83014 Alpha virt. eigenvalues -- 5.84003 5.85055 5.90312 5.94729 5.96830 Alpha virt. eigenvalues -- 6.01897 6.03872 6.06242 6.07938 6.09379 Alpha virt. eigenvalues -- 6.10814 6.16537 6.16958 6.20365 6.22560 Alpha virt. eigenvalues -- 6.26367 6.32631 6.38620 6.40235 6.46743 Alpha virt. eigenvalues -- 6.48339 6.55254 6.59029 6.61634 6.69378 Alpha virt. eigenvalues -- 6.73892 6.75733 6.80489 6.82895 6.83276 Alpha virt. eigenvalues -- 6.87444 6.90424 6.91576 6.94270 6.95324 Alpha virt. eigenvalues -- 6.96494 7.04894 7.05715 7.07275 7.10240 Alpha virt. eigenvalues -- 7.17639 7.19201 7.19698 7.22430 7.25172 Alpha virt. eigenvalues -- 7.28727 7.31267 7.33436 7.46399 7.52218 Alpha virt. eigenvalues -- 7.58432 22.15589 22.27120 22.28327 22.34237 Alpha virt. eigenvalues -- 22.35801 22.37268 22.41855 22.52972 22.56552 Alpha virt. eigenvalues -- 22.59582 22.66153 22.68332 22.71613 22.77927 Alpha virt. eigenvalues -- 22.81772 22.84337 22.92933 23.06570 23.40543 Alpha virt. eigenvalues -- 23.45478 23.47231 32.48910 32.81276 43.82534 Alpha virt. eigenvalues -- 44.00647 44.02461 44.23170 44.46734 44.65981 Alpha virt. eigenvalues -- 106.38765 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.299769 2 C 0.012958 3 C -0.193625 4 C -0.328251 5 C 0.234581 6 C 0.328377 7 H 0.233955 8 H 0.187200 9 H 0.144828 10 H 0.156566 11 O -0.338058 12 C 0.331103 13 O -0.311621 14 O -0.439261 15 O -0.411320 16 H 0.140406 17 C 0.296409 18 C -0.354666 19 H 0.123674 20 H 0.136665 21 H 0.139352 22 C -0.320083 23 H 0.112511 24 H 0.130646 25 H 0.124467 26 C -0.132248 27 H 0.211280 28 Pd 0.191249 29 C -0.364165 30 H 0.136630 31 C 0.281196 32 C -0.129372 33 C -0.223559 34 C -0.128790 35 C -0.129077 36 H 0.165953 37 H 0.136797 38 H 0.135768 39 H 0.137754 40 H 0.137302 41 H 0.139758 42 H 0.100903 43 O -0.566310 44 H 0.107674 45 C 0.491148 46 C -0.321611 47 O -0.560265 48 H 0.117264 49 N -0.330385 50 C 0.238158 51 H 0.172398 52 C -0.198377 53 H 0.173209 54 H 0.172669 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065813 2 C 0.200157 3 C -0.037058 4 C -0.183423 5 C 0.234581 6 C 0.468783 11 O -0.338058 12 C 0.331103 13 O -0.311621 14 O -0.439261 15 O -0.411320 17 C 0.296409 18 C 0.045025 22 C 0.047542 26 C 0.282566 28 Pd 0.191249 29 C -0.152884 31 C 0.281196 32 C 0.007258 33 C -0.057606 34 C 0.008007 35 C 0.006690 43 O -0.566310 45 C 0.491148 46 C 0.004231 47 O -0.560265 49 N -0.330385 50 C 0.238158 52 C 0.319900 Electronic spatial extent (au): = 10516.7981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4364 Y= 6.1529 Z= 8.4784 Tot= 11.8024 Quadrupole moment (field-independent basis, Debye-Ang): XX= -189.0411 YY= -154.9106 ZZ= -164.9501 XY= 5.2635 XZ= 13.7230 YZ= 15.2123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.4071 YY= 14.7233 ZZ= 4.6838 XY= 5.2635 XZ= 13.7230 YZ= 15.2123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.8465 YYY= 87.9343 ZZZ= 107.5416 XYY= 56.5093 XXY= 60.3313 XXZ= 129.9968 XZZ= 55.4972 YZZ= 74.8861 YYZ= 39.5448 XYZ= 39.1949 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6051.7593 YYYY= -4556.5733 ZZZZ= -2271.7463 XXXY= 23.3771 XXXZ= 144.4889 YYYX= 47.7021 YYYZ= 164.9259 ZZZX= 140.2235 ZZZY= 159.6248 XXYY= -1754.6392 XXZZ= -1549.1043 YYZZ= -999.5658 XXYZ= 132.6915 YYXZ= 124.4339 ZZXY= 203.9002 N-N= 3.333167341359D+03 E-N=-1.002801315690D+04 KE= 1.362302339012D+03 1\1\GINC-HEBBE20-3\SP\RM06\Gen\C21H25N1O6Pd1\ROOT\16-Oct-2019\0\\#M06/ gen pseudo=read SP scrf=(solvent=acetonitrile,SMD)\\TS8_OAc-Zcu2_M06-T ZVP_SP\\0,1\C,0,-0.65355,-0.23347,-1.39813\C,0,0.57477,-0.86627,-1.775 6\C,0,0.76325,-2.30176,-1.52301\C,0,-0.21677,-3.06654,-1.02129\C,0,-1. 61001,-0.97813,-0.44513\C,0,-1.56331,-2.53146,-0.61027\H,0,-1.17182,0. 3104,-2.18032\H,0,1.06085,-0.4817,-2.67638\H,0,-0.07973,-4.14009,-0.88 238\H,0,1.72149,-2.73875,-1.80264\O,0,-1.23451,-0.81254,0.90508\C,0,-3 .03986,-0.47871,-0.73244\O,0,-3.67051,-0.0194,0.33566\O,0,-3.51543,-0. 51914,-1.84866\O,0,-1.92738,-2.96357,0.70208\H,0,-2.34182,-2.89799,-1. 29246\C,0,-1.41491,-2.02978,1.65341\C,0,-0.05808,-2.44543,2.20989\H,0, 0.6761,-2.54813,1.40532\H,0,0.29735,-1.67725,2.9092\H,0,-0.15019,-3.39 69,2.74851\C,0,-2.45634,-1.83513,2.74145\H,0,-3.41216,-1.53687,2.30057 \H,0,-2.58653,-2.77025,3.30109\H,0,-2.11966,-1.05684,3.43812\C,0,-5.00 75,0.48114,0.14632\H,0,-1.461,1.49607,1.0703\Pd,0,1.25645,0.3288,-0.22 091\C,0,-1.15121,2.15172,0.26155\H,0,-2.31197,3.82372,0.96942\C,0,-0.2 5543,1.68488,-0.71346\C,0,-1.62464,3.46621,0.20033\C,0,0.12127,2.53157 ,-1.77239\C,0,-1.21806,4.32129,-0.8303\C,0,-0.34248,3.84894,-1.81632\H ,0,0.77196,2.15953,-2.56521\H,0,-1.58876,5.34687,-0.87198\H,0,-0.02712 ,4.50417,-2.63068\H,0,-4.99731,1.32201,-0.55864\H,0,-5.65987,-0.31563, -0.23176\H,0,-5.34118,0.81298,1.13393\H,0,5.7604,-2.09757,-0.7365\O,0, 3.87237,-0.66255,-1.74449\H,0,4.99824,-2.18417,0.8931\C,0,3.79758,-1.1 798,-0.6196\C,0,4.81872,-2.22519,-0.189\O,0,2.88587,-0.93545,0.25455\H ,0,4.4119,-3.22112,-0.42543\N,0,1.82606,1.57489,1.42856\C,0,2.10531,2. 26869,2.30842\H,0,1.60974,3.17473,4.12592\C,0,2.44665,3.14202,3.41413\ H,0,2.64235,4.15468,3.0344\H,0,3.34415,2.76146,3.92137\\Version=ES64L- G16RevB.01\State=1-A\HF=-1448.9743719\RMSD=4.199e-09\Dipole=-2.1388471 ,2.4207573,3.3356749\Quadrupole=-14.4287148,10.9464303,3.4822846,3.913 3141,10.2027221,11.3099738\PG=C01 [X(C21H25N1O6Pd1)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 9 hours 3 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 27 minutes 12.3 seconds. File lengths (MBytes): RWF= 809 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 16 08:08:07 2019.