Entering Gaussian System, Link 0=g16 Initial command: /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe "/local/tmp.4683154/Gau-16636.inp" -scrdir="/local/tmp.4683154/" Entering Link 1 = /apps/Common/Core/gaussian/16.B.01-AVX2/g16/l1.exe PID= 16637. 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 29-Sep-2019 ****************************************** %Chk=IN1_eq2_opt3_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; ------------------------ IN1_eq2_opt3_M06-TZVP_SP ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.86694 -1.72487 0.45345 C -0.75918 -2.32573 0.00884 C 0.21707 -1.69968 -0.94984 C 0.04642 -0.17707 -1.07289 C -2.28583 -0.33477 0.04753 C -1.40774 0.24591 -1.082 H -2.56116 -2.25357 1.10579 H -0.56565 -3.35929 0.30305 O -3.58832 -0.39372 -0.56094 C -2.44563 0.64507 1.22649 O -2.60588 0.01179 2.38713 O -2.46765 1.84956 1.1078 O -2.0579 -0.29073 -2.24386 H -1.4947 1.34034 -1.08432 C -3.45642 -0.29833 -1.99927 C -4.05552 -1.53405 -2.64527 H -3.56147 -2.43119 -2.25352 H -5.12995 -1.5866 -2.42756 H -3.92149 -1.49033 -3.73424 C -4.10882 0.99939 -2.46106 H -3.61622 1.86217 -1.99643 H -4.03465 1.08573 -3.55319 H -5.16981 1.00467 -2.17839 C -2.77835 0.82399 3.56258 C 1.67268 -2.09794 -0.74962 C 3.51841 -2.91058 0.61747 C 4.41174 -2.71143 -0.43911 C 3.9342 -2.2106 -1.65661 C 2.16124 -2.60695 0.46238 C 2.57827 -1.91311 -1.80828 H 3.8776 -3.30097 1.57169 H 4.62035 -2.05508 -2.49148 H 2.21243 -1.52408 -2.76051 H 1.48367 -2.75981 1.3011 H -0.06876 -2.09131 -1.946 H 5.47083 -2.94593 -0.31757 H -3.66719 1.45849 3.45856 H -2.90421 0.12296 4.39233 H -1.89254 1.45243 3.7189 H 4.17005 3.78957 -1.5488 O 1.72374 2.26929 -1.29986 C 3.18499 4.17084 -1.23762 H 2.65301 4.51696 -2.13258 C 2.4345 3.05291 -0.5699 H 3.34082 4.99961 -0.53664 Pd 1.09212 1.00574 0.21971 O 2.50848 2.85552 0.66974 H 0.51609 0.16994 -2.00213 H -0.78819 -2.10709 3.71061 C 0.34487 -0.62219 2.79654 C -0.01014 -1.37864 3.97709 N 0.6046 -0.04576 1.83158 H -0.39187 -0.70019 4.75178 H 0.87455 -1.90798 4.35619 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 -1.866939 -1.724870 0.453451 2 6 0 -0.759179 -2.325730 0.008841 3 6 0 0.217071 -1.699679 -0.949839 4 6 0 0.046420 -0.177069 -1.072889 5 6 0 -2.285830 -0.334770 0.047531 6 6 0 -1.407740 0.245910 -1.081999 7 1 0 -2.561159 -2.253570 1.105791 8 1 0 -0.565649 -3.359290 0.303051 9 8 0 -3.588320 -0.393721 -0.560939 10 6 0 -2.445630 0.645070 1.226491 11 8 0 -2.605880 0.011790 2.387131 12 8 0 -2.467650 1.849560 1.107801 13 8 0 -2.057900 -0.290730 -2.243859 14 1 0 -1.494700 1.340340 -1.084319 15 6 0 -3.456420 -0.298331 -1.999269 16 6 0 -4.055519 -1.534051 -2.645269 17 1 0 -3.561469 -2.431191 -2.253519 18 1 0 -5.129949 -1.586601 -2.427559 19 1 0 -3.921489 -1.490331 -3.734239 20 6 0 -4.108820 0.999389 -2.461059 21 1 0 -3.616220 1.862169 -1.996429 22 1 0 -4.034650 1.085729 -3.553189 23 1 0 -5.169810 1.004669 -2.178389 24 6 0 -2.778350 0.823990 3.562581 25 6 0 1.672681 -2.097939 -0.749619 26 6 0 3.518411 -2.910578 0.617471 27 6 0 4.411741 -2.711428 -0.439109 28 6 0 3.934201 -2.210598 -1.656609 29 6 0 2.161241 -2.606949 0.462381 30 6 0 2.578271 -1.913109 -1.808279 31 1 0 3.877601 -3.300968 1.571691 32 1 0 4.620351 -2.055078 -2.491479 33 1 0 2.212431 -1.524079 -2.760509 34 1 0 1.483671 -2.759809 1.301101 35 1 0 -0.068759 -2.091310 -1.945999 36 1 0 5.470831 -2.945928 -0.317569 37 1 0 -3.667190 1.458489 3.458561 38 1 0 -2.904210 0.122960 4.392331 39 1 0 -1.892540 1.452430 3.718901 40 1 0 4.170049 3.789572 -1.548799 41 8 0 1.723740 2.269291 -1.299859 42 6 0 3.184989 4.170842 -1.237619 43 1 0 2.653009 4.516961 -2.132579 44 6 0 2.434499 3.052911 -0.569899 45 1 0 3.340819 4.999612 -0.536639 46 46 0 1.092120 1.005741 0.219711 47 8 0 2.508479 2.855521 0.669741 48 1 0 0.516090 0.169941 -2.002129 49 1 0 -0.788189 -2.107090 3.710611 50 6 0 0.344870 -0.622189 2.796541 51 6 0 -0.010139 -1.378639 3.977091 52 7 0 0.604600 -0.045759 1.831581 53 1 0 -0.391870 -0.700190 4.751781 54 1 0 0.874551 -1.907979 4.356191 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1826164 0.1243222 0.1179598 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 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 8 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 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 47 8 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 6 No pseudopotential on this center. 52 7 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 3289.3608613265 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 = 3289.3563284389 Hartrees. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 89253 NPrTT= 268250 LenC2= 74764 LenP2D= 154498. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 1058 RedAO= T EigKep= 7.47D-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= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 3496 2274. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3128. Iteration 1 A^-1*A deviation from orthogonality is 5.05D-14 for 3076 3018. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Error on total polarization charges = 0.05571 SCF Done: E(RM06) = -1449.02256855 A.U. after 19 cycles NFock= 19 Conv=0.50D-08 -V/T= 2.0636 SMD-CDS (non-electrostatic) energy (kcal/mol) = -2.84 (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 -- -19.26509 -19.22293 -19.22178 -19.20363 -19.20060 Alpha occ. eigenvalues -- -19.18222 -14.43116 -10.37593 -10.35033 -10.34633 Alpha occ. eigenvalues -- -10.31706 -10.31634 -10.29716 -10.28905 -10.27295 Alpha occ. eigenvalues -- -10.26011 -10.25459 -10.25269 -10.24304 -10.24082 Alpha occ. eigenvalues -- -10.24075 -10.23878 -10.23865 -10.23837 -10.23666 Alpha occ. eigenvalues -- -10.23008 -10.22395 -10.22250 -3.45983 -2.16346 Alpha occ. eigenvalues -- -2.16076 -2.12951 -1.13954 -1.11248 -1.08649 Alpha occ. eigenvalues -- -1.04947 -1.02280 -0.98921 -0.95432 -0.87377 Alpha occ. eigenvalues -- -0.85249 -0.80596 -0.78404 -0.77476 -0.75440 Alpha occ. eigenvalues -- -0.75269 -0.74518 -0.74140 -0.71630 -0.70409 Alpha occ. eigenvalues -- -0.65983 -0.62654 -0.60857 -0.59795 -0.59493 Alpha occ. eigenvalues -- -0.58396 -0.56004 -0.54774 -0.53478 -0.53414 Alpha occ. eigenvalues -- -0.52515 -0.50508 -0.50109 -0.49827 -0.48944 Alpha occ. eigenvalues -- -0.48677 -0.48130 -0.47286 -0.46942 -0.46879 Alpha occ. eigenvalues -- -0.46693 -0.46510 -0.46360 -0.46012 -0.45460 Alpha occ. eigenvalues -- -0.44165 -0.43489 -0.43261 -0.42675 -0.41966 Alpha occ. eigenvalues -- -0.41563 -0.40720 -0.40098 -0.39897 -0.39348 Alpha occ. eigenvalues -- -0.39118 -0.38918 -0.38625 -0.38415 -0.37868 Alpha occ. eigenvalues -- -0.37569 -0.37094 -0.36514 -0.35934 -0.35151 Alpha occ. eigenvalues -- -0.34737 -0.34002 -0.33442 -0.33079 -0.32869 Alpha occ. eigenvalues -- -0.31768 -0.31286 -0.29261 -0.28253 -0.27845 Alpha occ. eigenvalues -- -0.27283 -0.26981 -0.26668 -0.26394 -0.26069 Alpha occ. eigenvalues -- -0.25040 -0.24314 Alpha virt. eigenvalues -- -0.06273 -0.01369 -0.01148 -0.00811 -0.00391 Alpha virt. eigenvalues -- 0.00267 0.01165 0.01639 0.01878 0.02950 Alpha virt. eigenvalues -- 0.03161 0.03947 0.04964 0.05808 0.06361 Alpha virt. eigenvalues -- 0.06650 0.07023 0.07615 0.08364 0.08834 Alpha virt. eigenvalues -- 0.09035 0.09328 0.09777 0.09848 0.10092 Alpha virt. eigenvalues -- 0.10949 0.11189 0.11325 0.11620 0.12239 Alpha virt. eigenvalues -- 0.12374 0.12581 0.12865 0.13248 0.13487 Alpha virt. eigenvalues -- 0.13900 0.14380 0.14506 0.14744 0.15260 Alpha virt. eigenvalues -- 0.15649 0.15733 0.16171 0.16659 0.16750 Alpha virt. eigenvalues -- 0.17536 0.17664 0.18426 0.18979 0.19153 Alpha virt. eigenvalues -- 0.19611 0.19985 0.20517 0.20880 0.21265 Alpha virt. eigenvalues -- 0.21460 0.21549 0.22034 0.22149 0.22451 Alpha virt. eigenvalues -- 0.23430 0.23689 0.24089 0.24210 0.24236 Alpha virt. eigenvalues -- 0.24468 0.25149 0.25848 0.26205 0.26503 Alpha virt. eigenvalues -- 0.26615 0.26752 0.27370 0.28060 0.28242 Alpha virt. eigenvalues -- 0.28730 0.29207 0.29434 0.29806 0.29922 Alpha virt. eigenvalues -- 0.30628 0.30865 0.31072 0.31749 0.31926 Alpha virt. eigenvalues -- 0.32078 0.32386 0.33073 0.33737 0.34145 Alpha virt. eigenvalues -- 0.34257 0.34550 0.34705 0.35168 0.35583 Alpha virt. eigenvalues -- 0.35697 0.35932 0.36530 0.36618 0.37010 Alpha virt. eigenvalues -- 0.37441 0.37600 0.37641 0.38047 0.38325 Alpha virt. eigenvalues -- 0.38480 0.38560 0.38681 0.38864 0.39301 Alpha virt. eigenvalues -- 0.39656 0.40044 0.40246 0.40603 0.41057 Alpha virt. eigenvalues -- 0.41195 0.41312 0.41479 0.41705 0.42028 Alpha virt. eigenvalues -- 0.42298 0.42379 0.42666 0.42901 0.43478 Alpha virt. eigenvalues -- 0.43592 0.44136 0.44361 0.44749 0.44824 Alpha virt. eigenvalues -- 0.45143 0.45346 0.45467 0.45993 0.46199 Alpha virt. eigenvalues -- 0.46450 0.47420 0.47664 0.47983 0.48833 Alpha virt. eigenvalues -- 0.48917 0.49037 0.49479 0.49829 0.50008 Alpha virt. eigenvalues -- 0.50633 0.51005 0.51335 0.51658 0.52336 Alpha virt. eigenvalues -- 0.53059 0.53543 0.53719 0.53903 0.54278 Alpha virt. eigenvalues -- 0.54814 0.55205 0.55941 0.56551 0.56901 Alpha virt. eigenvalues -- 0.57396 0.57575 0.58273 0.58585 0.58941 Alpha virt. eigenvalues -- 0.59696 0.59912 0.60670 0.61489 0.62363 Alpha virt. eigenvalues -- 0.62568 0.62770 0.63079 0.63548 0.63931 Alpha virt. eigenvalues -- 0.64520 0.65082 0.65679 0.66161 0.66899 Alpha virt. eigenvalues -- 0.67128 0.67564 0.67763 0.68100 0.68457 Alpha virt. eigenvalues -- 0.69147 0.70354 0.70702 0.71243 0.71327 Alpha virt. eigenvalues -- 0.72140 0.72262 0.73426 0.73749 0.74173 Alpha virt. eigenvalues -- 0.74587 0.75124 0.75303 0.76173 0.77240 Alpha virt. eigenvalues -- 0.77856 0.78338 0.78895 0.79982 0.80227 Alpha virt. eigenvalues -- 0.80546 0.81193 0.81497 0.82156 0.82741 Alpha virt. eigenvalues -- 0.82918 0.83679 0.84179 0.84599 0.85159 Alpha virt. eigenvalues -- 0.85836 0.86041 0.86698 0.87143 0.87348 Alpha virt. eigenvalues -- 0.87838 0.88200 0.89462 0.89672 0.90360 Alpha virt. eigenvalues -- 0.90561 0.91191 0.91751 0.92131 0.92372 Alpha virt. eigenvalues -- 0.93492 0.94391 0.94642 0.94936 0.95482 Alpha virt. eigenvalues -- 0.96056 0.96550 0.97214 0.97304 0.98220 Alpha virt. eigenvalues -- 0.99128 0.99417 0.99815 1.00390 1.01058 Alpha virt. eigenvalues -- 1.01781 1.02047 1.02737 1.03321 1.03538 Alpha virt. eigenvalues -- 1.04083 1.04691 1.05456 1.05931 1.06481 Alpha virt. eigenvalues -- 1.06669 1.07272 1.08312 1.08416 1.08707 Alpha virt. eigenvalues -- 1.10451 1.10743 1.11719 1.12106 1.12239 Alpha virt. eigenvalues -- 1.12515 1.13093 1.14895 1.15527 1.16039 Alpha virt. eigenvalues -- 1.16358 1.16960 1.17708 1.18276 1.18876 Alpha virt. eigenvalues -- 1.19195 1.20191 1.20588 1.21850 1.22725 Alpha virt. eigenvalues -- 1.23057 1.23308 1.23672 1.24362 1.24612 Alpha virt. eigenvalues -- 1.25148 1.26042 1.26201 1.26797 1.27279 Alpha virt. eigenvalues -- 1.28120 1.29541 1.30295 1.30725 1.31252 Alpha virt. eigenvalues -- 1.31543 1.32702 1.34328 1.35225 1.35375 Alpha virt. eigenvalues -- 1.36169 1.36780 1.37774 1.38700 1.39295 Alpha virt. eigenvalues -- 1.39648 1.40272 1.41710 1.42301 1.43572 Alpha virt. eigenvalues -- 1.44153 1.45097 1.45287 1.45426 1.46115 Alpha virt. eigenvalues -- 1.46250 1.46827 1.47662 1.47975 1.48839 Alpha virt. eigenvalues -- 1.49093 1.49700 1.49871 1.50028 1.50675 Alpha virt. eigenvalues -- 1.51304 1.52064 1.52548 1.52846 1.53143 Alpha virt. eigenvalues -- 1.53492 1.53734 1.54248 1.54392 1.54928 Alpha virt. eigenvalues -- 1.55431 1.55694 1.56166 1.56497 1.56668 Alpha virt. eigenvalues -- 1.57073 1.57744 1.58223 1.58369 1.58954 Alpha virt. eigenvalues -- 1.59424 1.60586 1.60816 1.61225 1.61741 Alpha virt. eigenvalues -- 1.62335 1.62629 1.63367 1.63907 1.64305 Alpha virt. eigenvalues -- 1.64614 1.66675 1.66864 1.67084 1.67928 Alpha virt. eigenvalues -- 1.68678 1.69215 1.69485 1.69756 1.70566 Alpha virt. eigenvalues -- 1.70695 1.71549 1.71808 1.72509 1.73853 Alpha virt. eigenvalues -- 1.74578 1.74722 1.75358 1.75907 1.77101 Alpha virt. eigenvalues -- 1.78498 1.79069 1.79236 1.80204 1.81146 Alpha virt. eigenvalues -- 1.81594 1.82795 1.83977 1.84364 1.85148 Alpha virt. eigenvalues -- 1.86158 1.86346 1.86995 1.87243 1.88150 Alpha virt. eigenvalues -- 1.88573 1.89722 1.91116 1.91240 1.91846 Alpha virt. eigenvalues -- 1.92069 1.92559 1.93023 1.94834 1.94989 Alpha virt. eigenvalues -- 1.96079 1.96916 1.97123 1.97765 1.98508 Alpha virt. eigenvalues -- 1.98530 1.99275 1.99654 2.00090 2.00581 Alpha virt. eigenvalues -- 2.01124 2.01816 2.02629 2.03440 2.03675 Alpha virt. eigenvalues -- 2.04559 2.05836 2.06141 2.06634 2.07312 Alpha virt. eigenvalues -- 2.07489 2.07633 2.08197 2.09171 2.09543 Alpha virt. eigenvalues -- 2.10361 2.11138 2.11878 2.12370 2.13113 Alpha virt. eigenvalues -- 2.13232 2.13451 2.14060 2.15434 2.15624 Alpha virt. eigenvalues -- 2.16077 2.16294 2.16607 2.17538 2.18348 Alpha virt. eigenvalues -- 2.18682 2.19451 2.19611 2.20761 2.21422 Alpha virt. eigenvalues -- 2.21613 2.21913 2.22803 2.22922 2.23902 Alpha virt. eigenvalues -- 2.24292 2.25234 2.25888 2.26533 2.27298 Alpha virt. eigenvalues -- 2.28086 2.28205 2.29149 2.29873 2.30269 Alpha virt. eigenvalues -- 2.30908 2.31334 2.31514 2.31589 2.32649 Alpha virt. eigenvalues -- 2.33194 2.33567 2.34411 2.34597 2.35376 Alpha virt. eigenvalues -- 2.36398 2.36546 2.37715 2.38471 2.38671 Alpha virt. eigenvalues -- 2.38909 2.39591 2.40452 2.40908 2.41114 Alpha virt. eigenvalues -- 2.41644 2.42161 2.42586 2.43109 2.43344 Alpha virt. eigenvalues -- 2.44452 2.45403 2.45914 2.46696 2.47168 Alpha virt. eigenvalues -- 2.48430 2.49370 2.50047 2.50165 2.50485 Alpha virt. eigenvalues -- 2.51056 2.51552 2.51898 2.52009 2.52517 Alpha virt. eigenvalues -- 2.52791 2.53500 2.54234 2.54394 2.54891 Alpha virt. eigenvalues -- 2.55550 2.55760 2.56680 2.57870 2.58637 Alpha virt. eigenvalues -- 2.58790 2.59603 2.60018 2.61080 2.61423 Alpha virt. eigenvalues -- 2.61937 2.62652 2.63196 2.63664 2.63736 Alpha virt. eigenvalues -- 2.64268 2.64860 2.65226 2.65470 2.66009 Alpha virt. eigenvalues -- 2.66607 2.66946 2.67766 2.68242 2.68883 Alpha virt. eigenvalues -- 2.69135 2.70421 2.70942 2.71209 2.71890 Alpha virt. eigenvalues -- 2.72577 2.73622 2.74245 2.74576 2.75255 Alpha virt. eigenvalues -- 2.75725 2.76433 2.76930 2.77074 2.77286 Alpha virt. eigenvalues -- 2.77676 2.78424 2.78816 2.79131 2.79839 Alpha virt. eigenvalues -- 2.80626 2.81113 2.81343 2.81820 2.82592 Alpha virt. eigenvalues -- 2.82875 2.83251 2.83634 2.84419 2.85075 Alpha virt. eigenvalues -- 2.85569 2.85904 2.87336 2.87709 2.87900 Alpha virt. eigenvalues -- 2.88916 2.90462 2.90665 2.91629 2.92600 Alpha virt. eigenvalues -- 2.92989 2.93389 2.94124 2.94375 2.94901 Alpha virt. eigenvalues -- 2.95971 2.96335 2.97108 2.97351 2.98646 Alpha virt. eigenvalues -- 2.99194 2.99842 3.00563 3.00903 3.01354 Alpha virt. eigenvalues -- 3.02196 3.02397 3.03203 3.03800 3.04245 Alpha virt. eigenvalues -- 3.04980 3.05831 3.06264 3.07055 3.07539 Alpha virt. eigenvalues -- 3.07788 3.08607 3.09050 3.09642 3.10229 Alpha virt. eigenvalues -- 3.10364 3.10742 3.11177 3.11689 3.12111 Alpha virt. eigenvalues -- 3.12671 3.13015 3.13790 3.14192 3.14661 Alpha virt. eigenvalues -- 3.14889 3.15506 3.15826 3.16508 3.16776 Alpha virt. eigenvalues -- 3.16837 3.17137 3.18458 3.18874 3.19155 Alpha virt. eigenvalues -- 3.19512 3.19976 3.20922 3.21849 3.22315 Alpha virt. eigenvalues -- 3.22442 3.23009 3.23410 3.23962 3.24354 Alpha virt. eigenvalues -- 3.24581 3.25726 3.26266 3.26706 3.26841 Alpha virt. eigenvalues -- 3.27263 3.27854 3.28538 3.29370 3.29665 Alpha virt. eigenvalues -- 3.29972 3.30136 3.30629 3.30987 3.31127 Alpha virt. eigenvalues -- 3.32007 3.32112 3.32268 3.32832 3.33240 Alpha virt. eigenvalues -- 3.34377 3.34430 3.35190 3.36433 3.36843 Alpha virt. eigenvalues -- 3.37275 3.37384 3.37979 3.38664 3.38921 Alpha virt. eigenvalues -- 3.39384 3.39942 3.40726 3.41212 3.42619 Alpha virt. eigenvalues -- 3.42905 3.43661 3.43721 3.43953 3.44992 Alpha virt. eigenvalues -- 3.45362 3.46531 3.47017 3.47645 3.48013 Alpha virt. eigenvalues -- 3.48474 3.48794 3.49239 3.49263 3.50196 Alpha virt. eigenvalues -- 3.50429 3.50940 3.51310 3.51492 3.51706 Alpha virt. eigenvalues -- 3.52334 3.52915 3.53300 3.53972 3.55194 Alpha virt. eigenvalues -- 3.55460 3.55713 3.56010 3.56955 3.58400 Alpha virt. eigenvalues -- 3.59362 3.59987 3.60390 3.60580 3.61375 Alpha virt. eigenvalues -- 3.62211 3.63293 3.63554 3.64015 3.64484 Alpha virt. eigenvalues -- 3.65155 3.65424 3.66515 3.67701 3.68474 Alpha virt. eigenvalues -- 3.69630 3.70382 3.71006 3.73063 3.73862 Alpha virt. eigenvalues -- 3.74577 3.77037 3.77345 3.77787 3.78197 Alpha virt. eigenvalues -- 3.78750 3.81292 3.81525 3.82844 3.83444 Alpha virt. eigenvalues -- 3.84474 3.85292 3.85922 3.86839 3.87322 Alpha virt. eigenvalues -- 3.88137 3.89460 3.90203 3.90720 3.90983 Alpha virt. eigenvalues -- 3.92718 3.92817 3.93832 3.94885 3.96018 Alpha virt. eigenvalues -- 3.96548 3.96895 3.97565 3.97735 3.98970 Alpha virt. eigenvalues -- 3.99798 4.02127 4.02803 4.02966 4.03548 Alpha virt. eigenvalues -- 4.05090 4.06023 4.06588 4.07588 4.08384 Alpha virt. eigenvalues -- 4.09687 4.12676 4.12714 4.13522 4.14055 Alpha virt. eigenvalues -- 4.14119 4.14929 4.16077 4.16584 4.16969 Alpha virt. eigenvalues -- 4.18626 4.18805 4.19187 4.20009 4.21597 Alpha virt. eigenvalues -- 4.22284 4.23176 4.23312 4.25026 4.25805 Alpha virt. eigenvalues -- 4.26401 4.26849 4.27093 4.28291 4.28716 Alpha virt. eigenvalues -- 4.29173 4.30346 4.30545 4.31616 4.31927 Alpha virt. eigenvalues -- 4.33227 4.34797 4.35607 4.39142 4.41176 Alpha virt. eigenvalues -- 4.42569 4.44531 4.44754 4.45976 4.47626 Alpha virt. eigenvalues -- 4.49740 4.50406 4.51938 4.52880 4.54423 Alpha virt. eigenvalues -- 4.58353 4.58802 4.59591 4.60949 4.64423 Alpha virt. eigenvalues -- 4.67802 4.69407 4.69991 4.72232 4.73533 Alpha virt. eigenvalues -- 4.75294 4.77245 4.78139 4.78413 4.82001 Alpha virt. eigenvalues -- 4.83401 4.83820 4.86122 4.88128 4.89843 Alpha virt. eigenvalues -- 4.91435 4.92054 4.95168 4.98092 4.98953 Alpha virt. eigenvalues -- 5.00096 5.02397 5.05246 5.10387 5.10782 Alpha virt. eigenvalues -- 5.15315 5.16563 5.16633 5.17837 5.19296 Alpha virt. eigenvalues -- 5.19565 5.21538 5.22574 5.23178 5.23791 Alpha virt. eigenvalues -- 5.29257 5.29864 5.30445 5.37357 5.38473 Alpha virt. eigenvalues -- 5.41320 5.41389 5.43293 5.47871 5.49706 Alpha virt. eigenvalues -- 5.51096 5.53006 5.56033 5.57888 5.58341 Alpha virt. eigenvalues -- 5.58689 5.60628 5.64210 5.64793 5.66022 Alpha virt. eigenvalues -- 5.69376 5.77628 5.81194 5.81910 5.83493 Alpha virt. eigenvalues -- 5.86983 5.87557 5.90839 5.92891 5.94797 Alpha virt. eigenvalues -- 5.96567 6.01127 6.04452 6.06091 6.10632 Alpha virt. eigenvalues -- 6.11974 6.12835 6.15609 6.19219 6.22141 Alpha virt. eigenvalues -- 6.24810 6.28505 6.30733 6.40636 6.42173 Alpha virt. eigenvalues -- 6.47553 6.52990 6.61153 6.64258 6.72548 Alpha virt. eigenvalues -- 6.73631 6.75313 6.79003 6.79583 6.84103 Alpha virt. eigenvalues -- 6.84962 6.87723 6.88120 6.90096 6.93453 Alpha virt. eigenvalues -- 6.95770 7.00493 7.02123 7.05248 7.07897 Alpha virt. eigenvalues -- 7.08907 7.14990 7.17723 7.19878 7.22176 Alpha virt. eigenvalues -- 7.28987 7.32069 7.33853 7.44109 7.49473 Alpha virt. eigenvalues -- 7.53832 22.14516 22.27800 22.30194 22.33757 Alpha virt. eigenvalues -- 22.36823 22.40467 22.46541 22.52349 22.55759 Alpha virt. eigenvalues -- 22.63480 22.64761 22.74199 22.75802 22.80379 Alpha virt. eigenvalues -- 22.85617 22.88651 22.93584 23.18944 23.33779 Alpha virt. eigenvalues -- 23.40394 23.48486 32.49093 32.77290 43.75513 Alpha virt. eigenvalues -- 43.89992 44.01360 44.18278 44.52483 44.57627 Alpha virt. eigenvalues -- 106.31947 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.292285 2 C -0.299193 3 C 0.198173 4 C -0.324518 5 C 0.372465 6 C 0.086399 7 H 0.153689 8 H 0.166014 9 O -0.401125 10 C 0.389017 11 O -0.329459 12 O -0.432219 13 O -0.394264 14 H 0.170710 15 C 0.281493 16 C -0.286885 17 H 0.108544 18 H 0.121290 19 H 0.125487 20 C -0.315269 21 H 0.113658 22 H 0.118081 23 H 0.124741 24 C -0.173854 25 C 0.153772 26 C -0.141221 27 C -0.146947 28 C -0.110717 29 C -0.294890 30 C -0.292464 31 H 0.130542 32 H 0.133781 33 H 0.145270 34 H 0.178305 35 H 0.138304 36 H 0.133514 37 H 0.142163 38 H 0.148637 39 H 0.154841 40 H 0.139904 41 O -0.537006 42 C -0.358200 43 H 0.121748 44 C 0.582398 45 H 0.121933 46 Pd 0.328908 47 O -0.564430 48 H 0.199972 49 H 0.183278 50 C 0.168716 51 C -0.194706 52 N -0.320088 53 H 0.185307 54 H 0.188685 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.138595 2 C -0.133179 3 C 0.336477 4 C -0.124546 5 C 0.372465 6 C 0.257108 9 O -0.401125 10 C 0.389017 11 O -0.329459 12 O -0.432219 13 O -0.394264 15 C 0.281493 16 C 0.068436 20 C 0.041212 24 C 0.271787 25 C 0.153772 26 C -0.010679 27 C -0.013433 28 C 0.023065 29 C -0.116584 30 C -0.147194 41 O -0.537006 42 C 0.025386 44 C 0.582398 46 Pd 0.328908 47 O -0.564430 50 C 0.168716 51 C 0.362564 52 N -0.320088 Electronic spatial extent (au): = 11059.5476 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9597 Y= -6.4649 Z= 7.1459 Tot= 9.8336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -180.4192 YY= -186.5656 ZZ= -140.8846 XY= -1.8506 XZ= -6.9529 YZ= -16.6887 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1294 YY= -17.2758 ZZ= 28.4052 XY= -1.8506 XZ= -6.9529 YZ= -16.6887 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.2032 YYY= 91.8736 ZZZ= 190.5822 XYY= 22.3355 XXY= 9.2084 XXZ= -21.3134 XZZ= -33.4954 YZZ= -14.2471 YYZ= 12.5481 XYZ= -28.9100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6884.9372 YYYY= -3965.5303 ZZZZ= -2795.5466 XXXY= 14.2660 XXXZ= -37.9343 YYYX= 275.5235 YYYZ= -189.3784 ZZZX= -124.0191 ZZZY= -102.9713 XXYY= -1834.7226 XXZZ= -1569.0715 YYZZ= -1191.4877 XXYZ= -65.9786 YYXZ= -25.4675 ZZXY= -26.4495 N-N= 3.289356328439D+03 E-N=-9.940027557035D+03 KE= 1.362341315281D+03 1\1\GINC-HEBBE29-1\SP\RM06\Gen\C21H25N1O6Pd1\ROOT\29-Sep-2019\0\\#M06/ gen pseudo=read SP scrf=(solvent=acetonitrile,SMD)\\IN1_eq2_opt3_M06-T ZVP_SP\\0,1\C,0,-1.86694,-1.72487,0.45345\C,0,-0.75918,-2.32573,0.0088 4\C,0,0.21707,-1.69968,-0.94984\C,0,0.04642,-0.17707,-1.07289\C,0,-2.2 8583,-0.33477,0.04753\C,0,-1.40774,0.24591,-1.082\H,0,-2.56116,-2.2535 7,1.10579\H,0,-0.56565,-3.35929,0.30305\O,0,-3.58832,-0.39372,-0.56094 \C,0,-2.44563,0.64507,1.22649\O,0,-2.60588,0.01179,2.38713\O,0,-2.4676 5,1.84956,1.1078\O,0,-2.0579,-0.29073,-2.24386\H,0,-1.4947,1.34034,-1. 08432\C,0,-3.45642,-0.29833,-1.99927\C,0,-4.05552,-1.53405,-2.64527\H, 0,-3.56147,-2.43119,-2.25352\H,0,-5.12995,-1.5866,-2.42756\H,0,-3.9214 9,-1.49033,-3.73424\C,0,-4.10882,0.99939,-2.46106\H,0,-3.61622,1.86217 ,-1.99643\H,0,-4.03465,1.08573,-3.55319\H,0,-5.16981,1.00467,-2.17839\ C,0,-2.77835,0.82399,3.56258\C,0,1.67268,-2.09794,-0.74962\C,0,3.51841 ,-2.91058,0.61747\C,0,4.41174,-2.71143,-0.43911\C,0,3.9342,-2.2106,-1. 65661\C,0,2.16124,-2.60695,0.46238\C,0,2.57827,-1.91311,-1.80828\H,0,3 .8776,-3.30097,1.57169\H,0,4.62035,-2.05508,-2.49148\H,0,2.21243,-1.52 408,-2.76051\H,0,1.48367,-2.75981,1.3011\H,0,-0.06876,-2.09131,-1.946\ H,0,5.47083,-2.94593,-0.31757\H,0,-3.66719,1.45849,3.45856\H,0,-2.9042 1,0.12296,4.39233\H,0,-1.89254,1.45243,3.7189\H,0,4.17005,3.78957,-1.5 488\O,0,1.72374,2.26929,-1.29986\C,0,3.18499,4.17084,-1.23762\H,0,2.65 301,4.51696,-2.13258\C,0,2.4345,3.05291,-0.5699\H,0,3.34082,4.99961,-0 .53664\Pd,0,1.09212,1.00574,0.21971\O,0,2.50848,2.85552,0.66974\H,0,0. 51609,0.16994,-2.00213\H,0,-0.78819,-2.10709,3.71061\C,0,0.34487,-0.62 219,2.79654\C,0,-0.01014,-1.37864,3.97709\N,0,0.6046,-0.04576,1.83158\ H,0,-0.39187,-0.70019,4.75178\H,0,0.87455,-1.90798,4.35619\\Version=ES 64L-G16RevB.01\State=1-A\HF=-1449.0225686\RMSD=4.953e-09\Dipole=-0.771 0199,-2.5434827,2.8114132\Quadrupole=-8.2744471,-12.8441263,21.1185733 ,-1.3758778,-5.1693424,-12.4076586\PG=C01 [X(C21H25N1O6Pd1)]\\@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 9 hours 28 minutes 22.3 seconds. Elapsed time: 0 days 0 hours 28 minutes 29.0 seconds. File lengths (MBytes): RWF= 814 Int= 0 D2E= 0 Chk= 67 Scr= 1 Normal termination of Gaussian 16 at Sun Sep 29 18:20:06 2019.